# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:57:27 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6D8  6D8  (1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol  ligand  45  28  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6D8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6D8  C10   C  CR16  0  -0.426  -2.1540  -1.5350   0.1478
 6D8  C13   C  CH1   0   0.671  -4.9953  -2.2061  -0.0649
 6D8  C21   C  CR16  0  -0.435  -1.6320   1.2156   0.0186
 6D8  C22   C  CR66  0   0.166  -0.5526   0.3085   0.1287
 6D8  C24   C  CR5   0   0.181   4.1015  -0.2731  -0.7276
 6D8  C02   C  CH1   0  -0.229   3.8709   0.0444   1.7523
 6D8  C03   C  CH3   0  -0.661   3.0479   0.6508   2.8849
 6D8  C04   C  CT    0   0.135   3.2803   0.3804   0.3592
 6D8  O05   O  OH1   0  -0.662   3.3627   1.7734   0.2055
 6D8  C06   C  CR6   0   0.099   1.8345  -0.1101   0.2805
 6D8  C07   C  CR16  0  -0.287   1.5551  -1.4974   0.3465
 6D8  C08   C  CR16  0  -0.303   0.2720  -1.9644   0.3079
 6D8  C09   C  CR66  0   0.116  -0.8189  -1.0745   0.1947
 6D8  C11   C  CR6   0   0.302  -3.1825  -0.6438   0.0380
 6D8  O12   O  O2    0  -0.488  -4.5166  -0.9395  -0.0197
 6D8  F14   F  F     0  -0.337  -4.4902  -2.8873  -1.1176
 6D8  F15   F  F     0  -0.338  -4.6522  -2.9047   1.0414
 6D8  C16   C  CR6   0   0.307  -2.9164   0.7538  -0.0263
 6D8  O17   O  O2    0  -0.488  -4.0518   1.5094  -0.1331
 6D8  C18   C  CH1   0   0.672  -4.0440   2.8631  -0.1796
 6D8  F19   F  F     0  -0.338  -3.4504   3.3944   0.9130
 6D8  F20   F  F     0  -0.339  -3.3480   3.3163  -1.2477
 6D8  C23   C  CR16  0  -0.406   0.7848   0.7658   0.1810
 6D8  C25   C  CR15  0  -0.089   4.6495   0.3107  -1.8426
 6D8  N26   N  NR15  0  -0.407   5.2710  -0.7051  -2.4593
 6D8  N27   N  N     0  -0.084   5.1402  -1.8333  -1.7961
 6D8  N28   N  N     0  -0.328   4.4360  -1.5821  -0.7456
 6D8  H101  H  HCR6  0   0.290  -2.3153  -2.6016   0.2066
 6D8  H131  H  HCH1  0   0.246  -6.0789  -2.1557  -0.1439
 6D8  H211  H  HCR6  0   0.289  -1.3983   2.2691  -0.0315
 6D8  H013  H  HCH3  0   0.223   5.4403   1.5520   1.8212
 6D8  H011  H  HCH3  0   0.230   5.7258   0.1510   2.8451
 6D8  H012  H  HCH3  0   0.234   5.9638   0.0257   1.1083
 6D8  H021  H  HCH1  0   0.239   3.8282  -1.0448   1.8466
 6D8  H033  H  HCH3  0   0.235   1.9993   0.3578   2.8394
 6D8  H031  H  HCH3  0   0.231   3.4404   0.3162   3.8459
 6D8  H032  H  HCH3  0   0.222   3.0930   1.7405   2.8716
 6D8  H051  H  HOH1  0   0.458   2.9474   2.0354  -0.6240
 6D8  H071  H  HCR6  0   0.263   2.3678  -2.2066   0.4232
 6D8  H081  H  HCR6  0   0.257   0.0832  -3.0297   0.3622
 6D8  H181  H  HCH1  0   0.246  -5.0743   3.2060  -0.2409
 6D8  H231  H  HCR6  0   0.248   0.9452   1.8363   0.1557
 6D8  H251  H  HCR5  0   0.305   4.6579   1.3156  -2.2271
 6D8  H261  H  HNR5  0   0.438   5.7927  -0.6841  -3.3235
 6D8  C01   C  CH3   0  -0.660   5.3319   0.4685   1.8784

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6D8  F15  C13   single    1.353  0.020  1.353
 6D8  C13  F14   single    1.352  0.020  1.352
 6D8  C13  O12   single    1.355  0.020  1.355
 6D8  O12  C11   single    1.368  0.020  1.368
 6D8  C10  C11   aromatic  1.365  0.020  1.365
 6D8  C10  C09   aromatic  1.413  0.020  1.413
 6D8  C11  C16   aromatic  1.424  0.020  1.424
 6D8  C08  C09   aromatic  1.412  0.020  1.412
 6D8  C08  C07   aromatic  1.366  0.020  1.366
 6D8  C09  C22   aromatic  1.410  0.020  1.410
 6D8  O17  C16   single    1.368  0.020  1.368
 6D8  O17  C18   single    1.355  0.020  1.355
 6D8  C16  C21   aromatic  1.366  0.020  1.366
 6D8  C07  C06   aromatic  1.417  0.020  1.417
 6D8  C22  C21   aromatic  1.414  0.020  1.414
 6D8  C22  C23   aromatic  1.414  0.020  1.414
 6D8  F19  C18   single    1.352  0.020  1.352
 6D8  C18  F20   single    1.353  0.020  1.353
 6D8  C03  C02   single    1.526  0.020  1.526
 6D8  C06  C23   aromatic  1.371  0.020  1.371
 6D8  C06  C04   single    1.529  0.020  1.529
 6D8  C02  C04   single    1.550  0.020  1.550
 6D8  C02  C01   single    1.527  0.020  1.527
 6D8  C04  C24   single    1.511  0.020  1.511
 6D8  C04  O05   single    1.404  0.020  1.404
 6D8  N28  C24   aromatic  1.351  0.020  1.351
 6D8  N28  N27   aromatic  1.289  0.020  1.289
 6D8  C24  C25   aromatic  1.373  0.020  1.373
 6D8  N27  N26   aromatic  1.315  0.020  1.315
 6D8  C25  N26   aromatic  1.341  0.020  1.341
 6D8  C10  H101  single    0.930  0.020  1.080
 6D8  C13  H131  single    0.970  0.020  1.090
 6D8  C21  H211  single    0.930  0.020  1.080
 6D8  C01  H013  single    0.970  0.020  1.090
 6D8  C01  H011  single    0.970  0.020  1.090
 6D8  C01  H012  single    0.970  0.020  1.090
 6D8  C02  H021  single    0.970  0.020  1.090
 6D8  C03  H033  single    0.970  0.020  1.090
 6D8  C03  H031  single    0.970  0.020  1.090
 6D8  C03  H032  single    0.970  0.020  1.090
 6D8  O05  H051  single    0.850  0.020  0.980
 6D8  C07  H071  single    0.930  0.020  1.080
 6D8  C08  H081  single    0.930  0.020  1.080
 6D8  C18  H181  single    0.970  0.020  1.090
 6D8  C23  H231  single    0.930  0.020  1.080
 6D8  C25  H251  single    0.930  0.020  1.080
 6D8  N26  H261  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6D8  H101  C10  C11   122.44  3.000
 6D8  H101  C10  C09   117.45  3.000
 6D8  C11   C10  C09   120.11  3.000
 6D8  H131  C13  F15   109.63  3.000
 6D8  H131  C13  F14   109.82  3.000
 6D8  F15   C13  F14   106.37  3.000
 6D8  H131  C13  O12   108.13  3.000
 6D8  F14   C13  O12   111.41  3.000
 6D8  F15   C13  O12   111.46  3.000
 6D8  H211  C21  C16   122.12  3.000
 6D8  H211  C21  C22   117.65  3.000
 6D8  C16   C21  C22   120.23  3.000
 6D8  C23   C22  C09   119.60  3.000
 6D8  C23   C22  C21   121.14  3.000
 6D8  C09   C22  C21   119.25  3.000
 6D8  N28   C24  C25   107.60  3.000
 6D8  C25   C24  C04   128.12  3.000
 6D8  N28   C24  C04   124.27  3.000
 6D8  H021  C02  C04   106.16  3.000
 6D8  H021  C02  C03   108.09  3.000
 6D8  C04   C02  C03   112.06  3.000
 6D8  H021  C02  C01   107.87  3.000
 6D8  C04   C02  C01   112.26  3.000
 6D8  C03   C02  C01   110.15  3.000
 6D8  H032  C03  H031  107.60  3.000
 6D8  H032  C03  H033  107.93  3.000
 6D8  H031  C03  H033  107.50  3.000
 6D8  H032  C03  C02   111.45  3.000
 6D8  H031  C03  C02   109.76  3.000
 6D8  H033  C03  C02   112.41  3.000
 6D8  C06   C04  O05   111.61  3.000
 6D8  O05   C04  C02   106.92  3.000
 6D8  C06   C04  C02   109.70  3.000
 6D8  O05   C04  C24   108.57  3.000
 6D8  C02   C04  C24   110.22  3.000
 6D8  C06   C04  C24   109.77  3.000
 6D8  H051  O05  C04   109.80  3.000
 6D8  C23   C06  C07   118.56  3.000
 6D8  C23   C06  C04   121.53  3.000
 6D8  C07   C06  C04   119.88  3.000
 6D8  H071  C07  C08   118.94  3.000
 6D8  H071  C07  C06   119.82  3.000
 6D8  C08   C07  C06   121.24  3.000
 6D8  H081  C08  C09   119.28  3.000
 6D8  H081  C08  C07   119.90  3.000
 6D8  C09   C08  C07   120.82  3.000
 6D8  C08   C09  C22   118.42  3.000
 6D8  C22   C09  C10   119.78  3.000
 6D8  C08   C09  C10   121.81  3.000
 6D8  C16   C11  O12   113.11  3.000
 6D8  C16   C11  C10   120.23  3.000
 6D8  O12   C11  C10   126.65  3.000
 6D8  C11   O12  C13   123.25  3.000
 6D8  O17   C16  C11   112.99  3.000
 6D8  O17   C16  C21   126.61  3.000
 6D8  C11   C16  C21   120.41  3.000
 6D8  C18   O17  C16   123.36  3.000
 6D8  H181  C18  F20   109.71  3.000
 6D8  H181  C18  F19   109.73  3.000
 6D8  F20   C18  F19   106.28  3.000
 6D8  H181  C18  O17   108.15  3.000
 6D8  F20   C18  O17   111.39  3.000
 6D8  F19   C18  O17   111.56  3.000
 6D8  H231  C23  C06   121.33  3.000
 6D8  H231  C23  C22   117.31  3.000
 6D8  C06   C23  C22   121.35  3.000
 6D8  H251  C25  N26   122.65  3.000
 6D8  H251  C25  C24   133.68  3.000
 6D8  N26   C25  C24   103.67  3.000
 6D8  H261  N26  N27   120.06  3.000
 6D8  H261  N26  C25   128.11  3.000
 6D8  N27   N26  C25   111.83  3.000
 6D8  N28   N27  N26   107.33  3.000
 6D8  N27   N28  C24   109.56  3.000
 6D8  H012  C01  H011  107.36  3.000
 6D8  H012  C01  H013  108.00  3.000
 6D8  H011  C01  H013  107.44  3.000
 6D8  H012  C01  C02   112.56  3.000
 6D8  H011  C01  C02   109.75  3.000
 6D8  H013  C01  C02   111.52  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6D8  CONST_01  C21   C16  C11  C10     0.00   0.0  0
 6D8  CONST_02  C07   C08  C09  C10   180.00   0.0  0
 6D8  CONST_03  C21   C22  C09  C10     0.00   0.0  0
 6D8  CONST_04  C23   C22  C09  C10   180.00   0.0  0
 6D8  CONST_05  C08   C09  C22  C21   180.00   0.0  0
 6D8  CONST_06  C06   C23  C22  C21   180.00   0.0  0
 6D8  CONST_07  C11   C10  C09  C22     0.00   0.0  0
 6D8  CONST_08  C07   C08  C09  C22     0.00   0.0  0
 6D8  CONST_09  C11   C16  C21  C22     0.00   0.0  0
 6D8  CONST_10  C07   C06  C23  C22     0.00   0.0  0
 6D8  CONST_11  N26   N27  N28  C24     0.00   0.0  0
 6D8  CONST_12  N27   N26  C25  C24     0.00   0.0  0
 6D8  CONST_13  C09   C08  C07  C06     0.00   0.0  0
 6D8  CONST_14  C09   C22  C23  C06     0.00   0.0  0
 6D8  CONST_15  C11   C10  C09  C08   180.00   0.0  0
 6D8  CONST_16  C23   C22  C09  C08     0.00   0.0  0
 6D8  CONST_17  C23   C06  C07  C08     0.00   0.0  0
 6D8  CONST_18  C16   C11  C10  C09     0.00   0.0  0
 6D8  CONST_19  C16   C21  C22  C09     0.00   0.0  0
 6D8  CONST_20  C23   C22  C21  C16   180.00   0.0  0
 6D8  CONST_21  N27   N28  C24  C25     0.00   0.0  0
 6D8  CONST_22  N28   N27  N26  C25     0.00   0.0  0
 6D8  CONST_23  N28   C24  C25  N26     0.00   0.0  0
 6D8  CONST_24  O17   C16  C11  C10   180.00   0.0  0
 6D8  CONST_25  O12   C11  C16  C21   180.00   0.0  0
 6D8  CONST_26  O17   C16  C21  C22   180.00   0.0  0
 6D8  CONST_27  C04   C06  C23  C22   180.00   0.0  0
 6D8  CONST_28  C08   C07  C06  C04   180.00   0.0  0
 6D8  CONST_29  N27   N28  C24  C04   180.00   0.0  0
 6D8  CONST_30  N26   C25  C24  C04   180.00   0.0  0
 6D8  CONST_31  O12   C11  C10  C09   180.00   0.0  0
 6D8  CONST_32  H081  C08  C09  C10     0.00   0.0  0
 6D8  CONST_33  H231  C23  C22  C21     0.00   0.0  0
 6D8  CONST_34  H101  C10  C09  C22   180.00   0.0  0
 6D8  CONST_35  H261  N26  C25  C24   180.00   0.0  0
 6D8  CONST_36  H071  C07  C08  C09   180.00   0.0  0
 6D8  CONST_37  H211  C21  C22  C09   180.00   0.0  0
 6D8  CONST_38  H251  C25  N26  N27   180.00   0.0  0
 6D8  Var_01    C16   C11  O12  C13   175.45  30.0  2
 6D8  Var_02    F15   C13  O12  C11    61.55  30.0  2
 6D8  Var_03    F19   C18  O17  C16   -57.92  30.0  3
 6D8  Var_04    H033  C03  C02  C01  -179.08  30.0  3
 6D8  Var_05    H013  C01  C02  C03   -60.60  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6D8  chir_01  C04  C06  C24  O05  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6D8  plan-1  C24   0.020
 6D8  plan-1  C04   0.020
 6D8  plan-1  C25   0.020
 6D8  plan-1  N26   0.020
 6D8  plan-1  N27   0.020
 6D8  plan-1  N28   0.020
 6D8  plan-1  H251  0.020
 6D8  plan-1  H261  0.020
 6D8  plan-2  C10   0.020
 6D8  plan-2  C21   0.020
 6D8  plan-2  C22   0.020
 6D8  plan-2  C04   0.020
 6D8  plan-2  C06   0.020
 6D8  plan-2  C07   0.020
 6D8  plan-2  C08   0.020
 6D8  plan-2  C09   0.020
 6D8  plan-2  C11   0.020
 6D8  plan-2  O12   0.020
 6D8  plan-2  C16   0.020
 6D8  plan-2  O17   0.020
 6D8  plan-2  C23   0.020
 6D8  plan-2  H101  0.020
 6D8  plan-2  H211  0.020
 6D8  plan-2  H071  0.020
 6D8  plan-2  H081  0.020
 6D8  plan-2  H231  0.020

