| 1 | # electronic Ligand Builder and Optimisation Workbench (eLBOW)
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| 2 | # - a module of PHENIX version dev-3768-
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| 3 | # - file written: Fri Apr 24 09:14:25 2020
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| 4 | #
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| 5 | # Input file: /home/tic20/Downloads/D3R.cif
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| 6 | # Random seed: 3628800
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| 7 | #
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| 8 | data_comp_list
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| 9 | loop_
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| 10 | _chem_comp.id
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| 11 | _chem_comp.three_letter_code
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| 12 | _chem_comp.name
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| 13 | _chem_comp.group
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| 14 | _chem_comp.number_atoms_all
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| 15 | _chem_comp.number_atoms_nh
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| 16 | _chem_comp.desc_level
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| 17 | D3R D3R 'Unknown ' ligand 71 39 .
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| 18 | #
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| 19 | data_comp_D3R
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| 20 | #
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| 21 | loop_
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| 22 | _chem_comp_atom.comp_id
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| 23 | _chem_comp_atom.atom_id
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| 24 | _chem_comp_atom.type_symbol
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| 25 | _chem_comp_atom.type_energy
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| 26 | _chem_comp_atom.charge
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| 27 | _chem_comp_atom.partial_charge
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| 28 | _chem_comp_atom.x
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| 29 | _chem_comp_atom.y
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| 30 | _chem_comp_atom.z
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| 31 | D3R C6 C CR16 0 . 0.0000 0.0000 0.0000
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| 32 | D3R C2 C CR16 0 . -0.0227 0.0000 2.3938
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| 33 | D3R C8 C CR5 0 . 3.5064 0.2789 -0.9281
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| 34 | D3R C5 C CR56 0 . 1.5149 0.0000 0.0000
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| 35 | D3R C4 C CR56 0 . 2.1301 0.0000 1.0560
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| 36 | D3R C13 C CH2 0 . 2.2629 1.0378 -2.3035
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| 37 | D3R C17 C CT 0 . 4.9021 -2.1873 -6.4404
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| 38 | D3R C18 C CH3 0 . 3.8262 -2.8860 -7.4129
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| 39 | D3R C3 C CR16 0 . 1.3762 0.0000 2.3838
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| 40 | D3R C10 C CH1 0 . 2.7229 -0.8890 -1.7925
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| 41 | D3R C9 C CR5 0 . 2.6929 0.0593 -1.2890
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| 42 | D3R C19 C CH3 0 . 5.4836 -3.2741 -5.4178
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| 43 | D3R C20 C CH3 0 . 6.1124 -1.5790 -7.3256
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| 44 | D3R C21 C CR6 0 . 1.0762 -1.7775 -1.6018
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| 45 | D3R O22 O O 0 . 4.5125 0.6261 -1.5594
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| 46 | D3R C1 C CR16 0 . -0.7050 0.0000 1.2220
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| 47 | D3R N7 N NR15 0 . 3.3884 0.1306 0.7632
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| 48 | D3R N11 N NT 0 . 2.9916 -0.5349 -3.3574
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| 49 | D3R C12 C CH2 0 . 2.8391 0.6263 -3.4796
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| 50 | D3R O15 O O 0 . 2.9978 -2.7186 -4.4538
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| 51 | D3R O16 O O2 0 . 4.2309 -1.0678 -5.6616
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| 52 | D3R C23 C CR16 0 . 0.0742 -1.4603 -2.6143
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| 53 | D3R C24 C CR16 0 . -0.9674 -2.4355 -2.9451
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| 54 | D3R C25 C CR16 0 . -1.0044 -3.7340 -2.2578
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| 55 | D3R C26 C CR6 0 . -0.0051 -4.0521 -1.2471
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| 56 | D3R C27 C CR16 0 . 1.0400 -3.0736 -0.9152
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| 57 | D3R C28 C CR6 0 . -0.1300 -5.4520 -0.3760
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| 58 | D3R C29 C CR16 0 . -1.3306 -5.7167 0.4172
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| 59 | D3R C30 C CR6 0 . -1.4321 -6.9502 1.2024
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| 60 | D3R C31 C CR6 0 . -0.3372 -7.9126 1.1927
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| 61 | D3R C32 C CR16 0 . 0.8620 -7.6465 0.3993
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| 62 | D3R C33 C CR16 0 . 0.9637 -6.4147 -0.3849
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| 63 | D3R C34 C CH2 0 . -0.3806 -9.1923 2.1821
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| 64 | D3R O35 O OH1 0 . 0.9000 -9.9115 2.1103
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| 65 | D3R S36 S S 0 . -2.9936 -7.2810 2.2801
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| 66 | D3R O37 O OS 0 . -2.6146 -7.8944 3.6351
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| 67 | D3R O38 O OS 0 . -3.6553 -5.9663 2.7221
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| 68 | D3R C39 C CH3 0 . -4.2306 -8.3970 1.3328
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| 69 | D3R H1 H HCR6 0 . -0.5419 0.0001 -0.9380
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| 70 | D3R H2 H HCR6 0 . -0.5593 -0.0000 3.3349
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| 71 | D3R H3 H HCH2 0 . 1.1834 1.0312 -2.3945
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| 72 | D3R H4 H HCH2 0 . 2.6167 2.0275 -2.0409
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| 73 | D3R H5 H HCH3 0 . 4.3426 -3.4987 -8.1418
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| 74 | D3R H6 H HCH3 0 . 3.2525 -2.1226 -7.9245
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| 75 | D3R H7 H HCH3 0 . 3.1593 -3.5068 -6.8269
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| 76 | D3R H8 H HCR6 0 . 1.9246 -0.0000 3.3181
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| 77 | D3R H9 H HCH1 0 . 3.5314 -1.4950 -1.4017
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| 78 | D3R H10 H HCH3 0 . 4.6742 -3.8928 -5.0495
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| 79 | D3R H11 H HCH3 0 . 5.9594 -2.7690 -4.5859
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| 80 | D3R H12 H HCH3 0 . 6.2106 -3.8957 -5.9263
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| 81 | D3R H13 H HCH3 0 . 6.8605 -1.1514 -6.6690
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| 82 | D3R H14 H HCH3 0 . 6.5599 -2.3688 -7.9168
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| 83 | D3R H15 H HCH3 0 . 5.7272 -0.8094 -7.9836
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| 84 | D3R H16 H HCR6 0 . -1.7883 0.0000 1.2242
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| 85 | D3R H17 H HNR5 0 . 4.1249 0.3066 1.4176
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| 86 | D3R H18 H HCH2 0 . 2.1778 0.8316 -4.3126
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| 87 | D3R H19 H HCH2 0 . 3.7947 1.1168 -3.6202
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| 88 | D3R H20 H HCR6 0 . 0.1007 -0.5034 -3.1214
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| 89 | D3R H21 H HCR6 0 . -1.7110 -2.1995 -3.6968
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| 90 | D3R H22 H HCR6 0 . -1.7751 -4.4547 -2.5031
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| 91 | D3R H23 H HCR6 0 . 1.7836 -3.3093 -0.1635
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| 92 | D3R H24 H HCR6 0 . -2.1441 -5.0014 0.4242
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| 93 | D3R H25 H HCR6 0 . 1.6758 -8.3615 0.3920
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| 94 | D3R H26 H HCR6 0 . 1.8527 -6.2187 -0.9722
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| 95 | D3R H27 H HCH2 0 . -1.1838 -9.8542 1.8815
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| 96 | D3R H28 H HCH2 0 . -0.5500 -8.8574 3.1984
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| 97 | D3R H29 H HOH1 0 . 0.8615 -10.6776 2.6586
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| 98 | D3R H30 H HCH3 0 . -4.5501 -9.2085 1.9754
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| 99 | D3R H31 H HCH3 0 . -5.0919 -7.8107 1.0363
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| 100 | D3R H32 H HCH3 0 . -3.7491 -8.8026 0.4512
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| 101 | D3R C14 C C 0 . 3.4109 -1.5461 -4.4862
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| 102 | #
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| 103 | loop_
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| 104 | _chem_comp_bond.comp_id
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| 105 | _chem_comp_bond.atom_id_1
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| 106 | _chem_comp_bond.atom_id_2
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| 107 | _chem_comp_bond.type
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| 108 | _chem_comp_bond.value_dist
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| 109 | _chem_comp_bond.value_dist_esd
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| 110 | _chem_comp_bond.value_dist_neutron
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| 111 | D3R C2 C3 aromatic 1.399 0.020 1.399
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| 112 | D3R C2 C1 aromatic 1.356 0.020 1.356
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| 113 | D3R C3 C4 aromatic 1.527 0.020 1.527
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| 114 | D3R C1 C6 aromatic 1.411 0.020 1.411
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| 115 | D3R C4 N7 single 1.298 0.020 1.298
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| 116 | D3R C4 C5 aromatic 1.222 0.020 1.222
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| 117 | D3R N7 C8 single 1.702 0.020 1.702
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| 118 | D3R C6 C5 aromatic 1.515 0.020 1.515
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| 119 | D3R C5 C9 single 1.747 0.020 1.747
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| 120 | D3R C8 O22 double 1.238 0.020 1.238
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| 121 | D3R C8 C9 single 0.917 0.020 0.917
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| 122 | D3R C9 C13 single 1.474 0.020 1.474
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| 123 | D3R C9 C10 single 1.074 0.020 1.074
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| 124 | D3R C23 C24 aromatic 1.465 0.020 1.465
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| 125 | D3R C23 C21 aromatic 1.459 0.020 1.459
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| 126 | D3R C24 C25 aromatic 1.470 0.020 1.470
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| 127 | D3R C13 C12 single 1.373 0.020 1.373
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| 128 | D3R C10 C21 single 1.881 0.020 1.881
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| 129 | D3R C10 N11 single 1.627 0.020 1.627
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| 130 | D3R C21 C27 aromatic 1.467 0.020 1.467
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| 131 | D3R C25 C26 aromatic 1.457 0.020 1.457
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| 132 | D3R C27 C26 aromatic 1.470 0.020 1.470
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| 133 | D3R N11 C12 single 1.177 0.020 1.177
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| 134 | D3R N11 C14 single 1.572 0.020 1.572
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| 135 | D3R C26 C28 single 1.653 0.020 1.653
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| 136 | D3R C19 C17 single 1.602 0.020 1.602
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| 137 | D3R O16 C14 single 1.511 0.020 1.511
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| 138 | D3R O16 C17 single 1.520 0.020 1.520
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| 139 | D3R C20 C17 single 1.618 0.020 1.618
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| 140 | D3R C14 O15 double 1.243 0.020 1.243
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| 141 | D3R C28 C33 aromatic 1.457 0.020 1.457
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| 142 | D3R C28 C29 aromatic 1.463 0.020 1.463
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| 143 | D3R C17 C18 single 1.610 0.020 1.610
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| 144 | D3R C33 C32 aromatic 1.464 0.020 1.464
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| 145 | D3R C29 C30 aromatic 1.466 0.020 1.466
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| 146 | D3R C32 C31 aromatic 1.462 0.020 1.462
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| 147 | D3R O38 S36 double 1.537 0.020 1.537
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| 148 | D3R C30 C31 aromatic 1.458 0.020 1.458
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| 149 | D3R C30 S36 single 1.926 0.020 1.926
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| 150 | D3R C31 C34 single 1.618 0.020 1.618
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| 151 | D3R S36 C39 single 1.917 0.020 1.917
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| 152 | D3R S36 O37 double 1.535 0.020 1.535
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| 153 | D3R C34 O35 single 1.470 0.020 1.470
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| 154 | D3R C6 H1 single 0.930 0.020 1.080
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| 155 | D3R C2 H2 single 0.930 0.020 1.080
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| 156 | D3R C13 H3 single 0.970 0.020 1.090
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| 157 | D3R C13 H4 single 0.970 0.020 1.090
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| 158 | D3R C18 H5 single 0.970 0.020 1.090
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| 159 | D3R C18 H6 single 0.970 0.020 1.090
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| 160 | D3R C18 H7 single 0.970 0.020 1.090
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| 161 | D3R C3 H8 single 0.930 0.020 1.080
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| 162 | D3R C10 H9 single 0.970 0.020 1.090
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| 163 | D3R C19 H10 single 0.970 0.020 1.090
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| 164 | D3R C19 H11 single 0.970 0.020 1.090
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| 165 | D3R C19 H12 single 0.970 0.020 1.090
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| 166 | D3R C20 H13 single 0.970 0.020 1.090
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| 167 | D3R C20 H14 single 0.970 0.020 1.090
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| 168 | D3R C20 H15 single 0.970 0.020 1.090
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| 169 | D3R C1 H16 single 0.930 0.020 1.080
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| 170 | D3R N7 H17 single 0.860 0.020 1.020
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| 171 | D3R C12 H18 single 0.970 0.020 1.090
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| 172 | D3R C12 H19 single 0.970 0.020 1.090
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| 173 | D3R C23 H20 single 0.930 0.020 1.080
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| 174 | D3R C24 H21 single 0.930 0.020 1.080
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| 175 | D3R C25 H22 single 0.930 0.020 1.080
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| 176 | D3R C27 H23 single 0.930 0.020 1.080
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| 177 | D3R C29 H24 single 0.930 0.020 1.080
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| 178 | D3R C32 H25 single 0.930 0.020 1.080
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| 179 | D3R C33 H26 single 0.930 0.020 1.080
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| 180 | D3R C34 H27 single 0.970 0.020 1.090
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| 181 | D3R C34 H28 single 0.970 0.020 1.090
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| 182 | D3R O35 H29 single 0.850 0.020 0.980
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| 183 | D3R C39 H30 single 0.970 0.020 1.090
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| 184 | D3R C39 H31 single 0.970 0.020 1.090
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| 185 | D3R C39 H32 single 0.970 0.020 1.090
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| 186 | #
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| 187 | loop_
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| 188 | _chem_comp_angle.comp_id
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| 189 | _chem_comp_angle.atom_id_1
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| 190 | _chem_comp_angle.atom_id_2
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| 191 | _chem_comp_angle.atom_id_3
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| 192 | _chem_comp_angle.value_angle
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| 193 | _chem_comp_angle.value_angle_esd
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| 194 | D3R H1 C6 C1 120.01 3.000
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| 195 | D3R H1 C6 C5 120.01 3.000
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| 196 | D3R C1 C6 C5 119.98 3.000
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| 197 | D3R H2 C2 C1 120.10 3.000
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| 198 | D3R H2 C2 C3 120.10 3.000
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| 199 | D3R C1 C2 C3 119.80 3.000
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| 200 | D3R N7 C8 O22 126.00 3.000
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| 201 | D3R O22 C8 C9 126.00 3.000
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| 202 | D3R N7 C8 C9 107.99 3.000
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| 203 | D3R C9 C5 C4 107.34 3.000
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| 204 | D3R C9 C5 C6 132.39 3.000
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| 205 | D3R C4 C5 C6 120.22 3.000
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| 206 | D3R N7 C4 C3 132.42 3.000
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| 207 | D3R N7 C4 C5 107.03 3.000
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| 208 | D3R C3 C4 C5 120.19 3.000
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| 209 | D3R H4 C13 H3 110.57 3.000
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| 210 | D3R H4 C13 C12 110.15 3.000
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| 211 | D3R H3 C13 C12 110.15 3.000
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| 212 | D3R H4 C13 C9 110.15 3.000
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| 213 | D3R H3 C13 C9 110.15 3.000
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| 214 | D3R C12 C13 C9 105.56 3.000
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| 215 | D3R O16 C17 C20 109.49 3.000
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| 216 | D3R C20 C17 C19 109.44 3.000
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| 217 | D3R O16 C17 C19 109.45 3.000
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| 218 | D3R C20 C17 C18 109.43 3.000
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| 219 | D3R O16 C17 C18 109.52 3.000
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| 220 | D3R C19 C17 C18 109.50 3.000
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| 221 | D3R H7 C18 H6 109.47 3.000
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| 222 | D3R H7 C18 H5 109.47 3.000
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| 223 | D3R H6 C18 H5 109.47 3.000
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| 224 | D3R H7 C18 C17 109.48 3.000
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| 225 | D3R H6 C18 C17 109.47 3.000
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| 226 | D3R H5 C18 C17 109.47 3.000
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| 227 | D3R H8 C3 C4 120.00 3.000
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| 228 | D3R H8 C3 C2 120.00 3.000
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| 229 | D3R C4 C3 C2 120.00 3.000
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| 230 | D3R H9 C10 N11 110.21 3.000
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| 231 | D3R H9 C10 C21 110.65 3.000
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| 232 | D3R N11 C10 C21 110.18 3.000
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| 233 | D3R H9 C10 C9 110.22 3.000
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| 234 | D3R N11 C10 C9 105.27 3.000
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| 235 | D3R C21 C10 C9 110.19 3.000
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| 236 | D3R C10 C9 C13 105.77 3.000
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| 237 | D3R C10 C9 C5 109.55 3.000
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| 238 | D3R C13 C9 C5 109.49 3.000
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| 239 | D3R C10 C9 C8 111.80 3.000
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| 240 | D3R C13 C9 C8 111.78 3.000
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| 241 | D3R C5 C9 C8 108.42 3.000
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| 242 | D3R H12 C19 H11 109.47 3.000
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| 243 | D3R H12 C19 H10 109.47 3.000
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| 244 | D3R H11 C19 H10 109.47 3.000
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| 245 | D3R H12 C19 C17 109.47 3.000
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| 246 | D3R H11 C19 C17 109.47 3.000
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| 247 | D3R H10 C19 C17 109.48 3.000
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| 248 | D3R H15 C20 H14 109.47 3.000
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| 249 | D3R H15 C20 H13 109.47 3.000
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| 250 | D3R H14 C20 H13 109.47 3.000
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| 251 | D3R H15 C20 C17 109.47 3.000
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| 252 | D3R H14 C20 C17 109.47 3.000
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| 253 | D3R H13 C20 C17 109.47 3.000
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| 254 | D3R C27 C21 C23 119.98 3.000
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| 255 | D3R C27 C21 C10 119.10 3.000
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| 256 | D3R C23 C21 C10 115.35 3.000
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| 257 | D3R H16 C1 C2 120.10 3.000
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| 258 | D3R H16 C1 C6 120.10 3.000
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| 259 | D3R C2 C1 C6 119.81 3.000
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| 260 | D3R H17 N7 C4 125.69 3.000
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| 261 | D3R H17 N7 C8 125.69 3.000
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| 262 | D3R C4 N7 C8 107.46 3.000
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| 263 | D3R C12 N11 C10 107.04 3.000
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| 264 | D3R C12 N11 C14 126.46 3.000
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| 265 | D3R C10 N11 C14 126.48 3.000
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| 266 | D3R H19 C12 H18 110.66 3.000
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| 267 | D3R H19 C12 N11 110.23 3.000
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| 268 | D3R H18 C12 N11 110.23 3.000
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| 269 | D3R H19 C12 C13 110.23 3.000
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| 270 | D3R H18 C12 C13 110.22 3.000
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| 271 | D3R N11 C12 C13 105.14 3.000
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| 272 | D3R C17 O16 C14 113.90 3.000
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| 273 | D3R H20 C23 C24 119.99 3.000
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| 274 | D3R H20 C23 C21 120.00 3.000
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| 275 | D3R C24 C23 C21 120.02 3.000
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| 276 | D3R H21 C24 C25 119.98 3.000
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| 277 | D3R H21 C24 C23 119.98 3.000
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| 278 | D3R C25 C24 C23 120.03 3.000
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| 279 | D3R H22 C25 C26 119.99 3.000
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| 280 | D3R H22 C25 C24 119.99 3.000
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| 281 | D3R C26 C25 C24 120.02 3.000
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| 282 | D3R C28 C26 C27 119.90 3.000
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| 283 | D3R C28 C26 C25 119.91 3.000
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| 284 | D3R C27 C26 C25 119.94 3.000
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| 285 | D3R H23 C27 C26 120.00 3.000
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| 286 | D3R H23 C27 C21 120.00 3.000
|
|---|
| 287 | D3R C26 C27 C21 120.00 3.000
|
|---|
| 288 | D3R C33 C28 C29 119.98 3.000
|
|---|
| 289 | D3R C29 C28 C26 120.05 3.000
|
|---|
| 290 | D3R C33 C28 C26 119.96 3.000
|
|---|
| 291 | D3R H24 C29 C30 120.01 3.000
|
|---|
| 292 | D3R H24 C29 C28 120.01 3.000
|
|---|
| 293 | D3R C30 C29 C28 119.97 3.000
|
|---|
| 294 | D3R S36 C30 C31 119.95 3.000
|
|---|
| 295 | D3R S36 C30 C29 120.03 3.000
|
|---|
| 296 | D3R C31 C30 C29 120.00 3.000
|
|---|
| 297 | D3R C34 C31 C32 119.85 3.000
|
|---|
| 298 | D3R C34 C31 C30 119.86 3.000
|
|---|
| 299 | D3R C32 C31 C30 119.96 3.000
|
|---|
| 300 | D3R H25 C32 C33 119.97 3.000
|
|---|
| 301 | D3R H25 C32 C31 119.97 3.000
|
|---|
| 302 | D3R C33 C32 C31 120.05 3.000
|
|---|
| 303 | D3R H26 C33 C32 119.98 3.000
|
|---|
| 304 | D3R H26 C33 C28 119.98 3.000
|
|---|
| 305 | D3R C32 C33 C28 120.03 3.000
|
|---|
| 306 | D3R H28 C34 H27 109.47 3.000
|
|---|
| 307 | D3R H28 C34 O35 109.46 3.000
|
|---|
| 308 | D3R H27 C34 O35 109.47 3.000
|
|---|
| 309 | D3R H28 C34 C31 109.47 3.000
|
|---|
| 310 | D3R H27 C34 C31 109.47 3.000
|
|---|
| 311 | D3R O35 C34 C31 109.48 3.000
|
|---|
| 312 | D3R H29 O35 C34 109.48 3.000
|
|---|
| 313 | D3R C39 S36 O38 111.25 3.000
|
|---|
| 314 | D3R C39 S36 O37 111.28 3.000
|
|---|
| 315 | D3R O38 S36 O37 101.20 3.000
|
|---|
| 316 | D3R O37 S36 C30 111.25 3.000
|
|---|
| 317 | D3R C39 S36 C30 110.29 3.000
|
|---|
| 318 | D3R O38 S36 C30 111.29 3.000
|
|---|
| 319 | D3R H32 C39 H31 109.47 3.000
|
|---|
| 320 | D3R H32 C39 H30 109.47 3.000
|
|---|
| 321 | D3R H31 C39 H30 109.47 3.000
|
|---|
| 322 | D3R H32 C39 S36 109.47 3.000
|
|---|
| 323 | D3R H31 C39 S36 109.47 3.000
|
|---|
| 324 | D3R H30 C39 S36 109.47 3.000
|
|---|
| 325 | D3R O16 C14 O15 119.94 3.000
|
|---|
| 326 | D3R O15 C14 N11 119.94 3.000
|
|---|
| 327 | D3R O16 C14 N11 119.97 3.000
|
|---|
| 328 | #
|
|---|
| 329 | loop_
|
|---|
| 330 | _chem_comp_tor.comp_id
|
|---|
| 331 | _chem_comp_tor.id
|
|---|
| 332 | _chem_comp_tor.atom_id_1
|
|---|
| 333 | _chem_comp_tor.atom_id_2
|
|---|
| 334 | _chem_comp_tor.atom_id_3
|
|---|
| 335 | _chem_comp_tor.atom_id_4
|
|---|
| 336 | _chem_comp_tor.value_angle
|
|---|
| 337 | _chem_comp_tor.value_angle_esd
|
|---|
| 338 | _chem_comp_tor.period
|
|---|
| 339 | D3R CONST_01 C3 C2 C1 C6 0.00 0.0 0
|
|---|
| 340 | D3R CONST_02 C3 C4 C5 C6 0.00 0.0 0
|
|---|
| 341 | D3R CONST_03 C5 C4 C3 C2 0.00 0.0 0
|
|---|
| 342 | D3R CONST_04 C5 C6 C1 C2 0.00 0.0 0
|
|---|
| 343 | D3R CONST_05 C1 C2 C3 C4 0.00 0.0 0
|
|---|
| 344 | D3R CONST_06 C1 C6 C5 C4 0.00 0.0 0
|
|---|
| 345 | D3R CONST_07 C25 C24 C23 C21 0.00 0.0 0
|
|---|
| 346 | D3R CONST_08 C25 C26 C27 C21 -0.00 0.0 0
|
|---|
| 347 | D3R CONST_09 C28 C26 C27 C21 -174.31 0.0 0
|
|---|
| 348 | D3R CONST_10 C26 C25 C24 C23 0.00 0.0 0
|
|---|
| 349 | D3R CONST_11 C26 C27 C21 C23 0.00 0.0 0
|
|---|
| 350 | D3R CONST_12 C27 C21 C23 C24 -0.00 0.0 0
|
|---|
| 351 | D3R CONST_13 C27 C26 C25 C24 0.00 0.0 0
|
|---|
| 352 | D3R CONST_14 C28 C26 C25 C24 174.31 0.0 0
|
|---|
| 353 | D3R CONST_15 C33 C28 C26 C25 122.73 0.0 0
|
|---|
| 354 | D3R CONST_16 C29 C28 C26 C25 -58.06 0.0 0
|
|---|
| 355 | D3R CONST_17 C32 C33 C28 C26 179.21 0.0 0
|
|---|
| 356 | D3R CONST_18 C30 C29 C28 C26 -179.21 0.0 0
|
|---|
| 357 | D3R CONST_19 C33 C28 C26 C27 -62.96 0.0 0
|
|---|
| 358 | D3R CONST_20 C29 C28 C26 C27 116.25 0.0 0
|
|---|
| 359 | D3R CONST_21 C31 C32 C33 C28 0.00 0.0 0
|
|---|
| 360 | D3R CONST_22 C31 C30 C29 C28 0.00 0.0 0
|
|---|
| 361 | D3R CONST_23 C32 C33 C28 C29 -0.00 0.0 0
|
|---|
| 362 | D3R CONST_24 C32 C31 C30 C29 -0.00 0.0 0
|
|---|
| 363 | D3R CONST_25 C33 C28 C29 C30 0.00 0.0 0
|
|---|
| 364 | D3R CONST_26 C33 C32 C31 C30 0.00 0.0 0
|
|---|
| 365 | D3R CONST_27 C9 C5 C4 C3 177.96 0.0 0
|
|---|
| 366 | D3R CONST_28 C24 C23 C21 C10 153.46 0.0 0
|
|---|
| 367 | D3R CONST_29 C26 C27 C21 C10 -152.48 0.0 0
|
|---|
| 368 | D3R CONST_30 N7 C4 C5 C9 4.00 0.0 0
|
|---|
| 369 | D3R CONST_31 C1 C6 C5 C9 -177.37 0.0 0
|
|---|
| 370 | D3R CONST_32 C9 C8 N7 C4 -11.84 0.0 0
|
|---|
| 371 | D3R CONST_33 S36 C30 C29 C28 178.55 0.0 0
|
|---|
| 372 | D3R CONST_34 C34 C31 C30 C29 173.35 0.0 0
|
|---|
| 373 | D3R CONST_35 S36 C30 C31 C32 -178.55 0.0 0
|
|---|
| 374 | D3R CONST_36 C34 C31 C32 C33 -173.35 0.0 0
|
|---|
| 375 | D3R CONST_37 O22 C8 N7 C4 167.96 0.0 0
|
|---|
| 376 | D3R CONST_38 H2 C2 C1 C6 -180.00 0.0 0
|
|---|
| 377 | D3R CONST_39 H1 C6 C1 C2 -180.00 0.0 0
|
|---|
| 378 | D3R CONST_40 H8 C3 C4 C5 180.00 0.0 0
|
|---|
| 379 | D3R CONST_41 H16 C1 C6 C5 180.00 0.0 0
|
|---|
| 380 | D3R CONST_42 H20 C23 C21 C10 -26.54 0.0 0
|
|---|
| 381 | D3R CONST_43 H23 C27 C21 C10 27.52 0.0 0
|
|---|
| 382 | D3R CONST_44 H21 C24 C23 C21 180.00 0.0 0
|
|---|
| 383 | D3R CONST_45 H22 C25 C24 C23 -180.00 0.0 0
|
|---|
| 384 | D3R CONST_46 H26 C33 C28 C26 -0.79 0.0 0
|
|---|
| 385 | D3R CONST_47 H24 C29 C28 C26 0.79 0.0 0
|
|---|
| 386 | D3R CONST_48 H25 C32 C33 C28 180.00 0.0 0
|
|---|
| 387 | D3R CONST_49 H17 N7 C8 C9 179.94 0.0 0
|
|---|
| 388 | D3R Var_01 C10 N11 C12 C13 -11.41 30.0 1
|
|---|
| 389 | D3R Var_02 N11 C12 C13 C9 26.25 30.0 1
|
|---|
| 390 | D3R Var_03 O16 C14 N11 C10 -151.12 30.0 2
|
|---|
| 391 | D3R Var_04 O38 S36 C30 C29 -27.15 30.0 2
|
|---|
| 392 | D3R Var_05 O35 C34 C31 C30 -172.86 30.0 2
|
|---|
| 393 | D3R Var_06 N11 C14 O16 C17 162.86 30.0 3
|
|---|
| 394 | D3R Var_07 H30 C39 S36 C30 131.34 30.0 3
|
|---|
| 395 | D3R Var_08 C19 C17 O16 C14 -41.12 30.0 3
|
|---|
| 396 | D3R Var_09 H10 C19 C17 C18 -42.70 30.0 3
|
|---|
| 397 | D3R Var_10 H13 C20 C17 C18 -177.25 30.0 3
|
|---|
| 398 | D3R Var_11 H5 C18 C17 C19 -74.43 30.0 3
|
|---|
| 399 | #
|
|---|
| 400 | loop_
|
|---|
| 401 | _chem_comp_chir.comp_id
|
|---|
| 402 | _chem_comp_chir.id
|
|---|
| 403 | _chem_comp_chir.atom_id_centre
|
|---|
| 404 | _chem_comp_chir.atom_id_1
|
|---|
| 405 | _chem_comp_chir.atom_id_2
|
|---|
| 406 | _chem_comp_chir.atom_id_3
|
|---|
| 407 | _chem_comp_chir.volume_sign
|
|---|
| 408 | D3R chir_01 C10 C9 C21 N11 negativ
|
|---|
| 409 | D3R chir_02 C9 C8 C13 C10 negativ
|
|---|
| 410 | #
|
|---|
| 411 | loop_
|
|---|
| 412 | _chem_comp_plane_atom.comp_id
|
|---|
| 413 | _chem_comp_plane_atom.plane_id
|
|---|
| 414 | _chem_comp_plane_atom.atom_id
|
|---|
| 415 | _chem_comp_plane_atom.dist_esd
|
|---|
| 416 | D3R plan-1 C10 0.020
|
|---|
| 417 | D3R plan-1 C21 0.020
|
|---|
| 418 | D3R plan-1 C23 0.020
|
|---|
| 419 | D3R plan-1 C24 0.020
|
|---|
| 420 | D3R plan-1 C25 0.020
|
|---|
| 421 | D3R plan-1 C26 0.020
|
|---|
| 422 | D3R plan-1 C27 0.020
|
|---|
| 423 | D3R plan-1 C28 0.020
|
|---|
| 424 | D3R plan-1 H20 0.020
|
|---|
| 425 | D3R plan-1 H21 0.020
|
|---|
| 426 | D3R plan-1 H22 0.020
|
|---|
| 427 | D3R plan-1 H23 0.020
|
|---|
| 428 | D3R plan-2 C26 0.020
|
|---|
| 429 | D3R plan-2 C28 0.020
|
|---|
| 430 | D3R plan-2 C29 0.020
|
|---|
| 431 | D3R plan-2 C30 0.020
|
|---|
| 432 | D3R plan-2 C31 0.020
|
|---|
| 433 | D3R plan-2 C32 0.020
|
|---|
| 434 | D3R plan-2 C33 0.020
|
|---|
| 435 | D3R plan-2 C34 0.020
|
|---|
| 436 | D3R plan-2 S36 0.020
|
|---|
| 437 | D3R plan-2 H24 0.020
|
|---|
| 438 | D3R plan-2 H25 0.020
|
|---|
| 439 | D3R plan-2 H26 0.020
|
|---|
| 440 | D3R plan-3 C6 0.020
|
|---|
| 441 | D3R plan-3 C2 0.020
|
|---|
| 442 | D3R plan-3 C8 0.020
|
|---|
| 443 | D3R plan-3 C5 0.020
|
|---|
| 444 | D3R plan-3 C4 0.020
|
|---|
| 445 | D3R plan-3 C3 0.020
|
|---|
| 446 | D3R plan-3 C9 0.020
|
|---|
| 447 | D3R plan-3 O22 0.020
|
|---|
| 448 | D3R plan-3 C1 0.020
|
|---|
| 449 | D3R plan-3 N7 0.020
|
|---|
| 450 | D3R plan-3 H1 0.020
|
|---|
| 451 | D3R plan-3 H2 0.020
|
|---|
| 452 | D3R plan-3 H8 0.020
|
|---|
| 453 | D3R plan-3 H16 0.020
|
|---|
| 454 | D3R plan-3 H17 0.020
|
|---|
| 455 | D3R plan-4 N11 0.020
|
|---|
| 456 | D3R plan-4 O15 0.020
|
|---|
| 457 | D3R plan-4 O16 0.020
|
|---|
| 458 | D3R plan-4 C14 0.020
|
|---|
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