# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:53:13 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1NC(=O)CS)c2ccc(F)cc2F
#
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
 D0P  D0P  N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide  ligand  31  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D0P
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
 D0P  C10   C  CR6   0   0.535  -4.6316  -0.9704   0.2609
 D0P  C13   C  CR16  0  -0.266  -3.1392   0.6733   1.1047
 D0P  C15   C  CR6   0   0.315   1.5141   1.0816  -0.0609
 D0P  C17   C  C     0   0.566   3.0768  -0.8480  -0.1077
 D0P  C02   C  CR6   0   0.282   1.5073   2.4872  -0.0262
 D0P  C03   C  CR16  0  -0.360   0.3067   3.1715   0.0514
 D0P  C04   C  CR16  0  -0.305  -0.8947   2.4799   0.0924
 D0P  C05   C  CR6   0   0.095  -0.9073   1.0914   0.0566
 D0P  C06   C  CR6   0  -0.156  -2.1906   0.3637   0.1295
 D0P  C07   C  CR6   0   0.537  -2.5349  -0.6364  -0.7727
 D0P  C09   C  CR16  0  -0.554  -3.7358  -1.3176  -0.7310
 D0P  C12   C  CR16  0  -0.411  -4.3594   0.0202   1.1837
 D0P  C14   C  CR16  0  -0.366   0.3041   0.4008  -0.0187
 D0P  C18   C  CH2   0  -0.695   4.5593  -1.1183  -0.2651
 D0P  F08   F  F     0  -0.300  -1.6768  -0.9548  -1.7509
 D0P  F11   F  F     0  -0.308  -5.8007  -1.6203   0.3220
 D0P  O01   O  OH1   0  -0.635   2.7070   3.1002  -0.0726
 D0P  O20   O  O     0  -0.458   2.2737  -1.7506   0.0324
 D0P  S19   S  S2    0  -0.219   4.8252  -2.9050  -0.1128
 D0P  H131  H  HCR6  0   0.277  -2.9107   1.4405   1.8330
 D0P  H031  H  HCR6  0   0.278   0.3072   4.2551   0.0742
 D0P  H041  H  HCR6  0   0.261  -1.8220   3.0362   0.1397
 D0P  H091  H  HCR6  0   0.303  -3.9643  -2.0863  -1.4580
 D0P  H121  H  HCR6  0   0.286  -5.0776   0.2734   1.9517
 D0P  H141  H  HCR6  0   0.281   0.3052  -0.6764  -0.0211
 D0P  H182  H  HCH2  0   0.312   4.8967  -0.7601  -1.2396
 D0P  H181  H  HCH2  0   0.310   5.1221  -0.5782   0.4981
 D0P  H161  H  HNH1  0   0.424   3.5481   1.1027  -0.2511
 D0P  H011  H  HOH1  0   0.486   2.6040   4.0586  -0.0771
 D0P  H1    H  HSH1  0   0.224   6.1535  -2.8539  -0.2658
 D0P  N16   N  NH1   0  -0.737   2.7696   0.4688  -0.1451

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
 D0P  F11  C10   single    1.339  0.020  1.339
 D0P  C09  C10   aromatic  1.381  0.020  1.381
 D0P  C09  C07   aromatic  1.381  0.020  1.381
 D0P  C10  C12   aromatic  1.381  0.020  1.381
 D0P  F08  C07   single    1.340  0.020  1.340
 D0P  C07  C06   aromatic  1.390  0.020  1.390
 D0P  C12  C13   aromatic  1.386  0.020  1.386
 D0P  C06  C13   aromatic  1.395  0.020  1.395
 D0P  C06  C05   single    1.477  0.020  1.477
 D0P  O20  C17   double    1.216  0.020  1.216
 D0P  C05  C14   aromatic  1.396  0.020  1.396
 D0P  C05  C04   aromatic  1.389  0.020  1.389
 D0P  C14  C15   aromatic  1.389  0.020  1.389
 D0P  C17  C18   single    1.515  0.020  1.515
 D0P  C17  N16   single    1.353  0.020  1.353
 D0P  C18  S19   single    1.813  0.020  1.813
 D0P  C04  C03   aromatic  1.387  0.020  1.387
 D0P  C15  N16   single    1.400  0.020  1.400
 D0P  C15  C02   aromatic  1.406  0.020  1.406
 D0P  C03  C02   aromatic  1.384  0.020  1.384
 D0P  C02  O01   single    1.348  0.020  1.348
 D0P  C13  H131  single    0.930  0.020  1.080
 D0P  C03  H031  single    0.930  0.020  1.080
 D0P  C04  H041  single    0.930  0.020  1.080
 D0P  C09  H091  single    0.930  0.020  1.080
 D0P  C12  H121  single    0.930  0.020  1.080
 D0P  C14  H141  single    0.930  0.020  1.080
 D0P  C18  H182  single    0.970  0.020  1.090
 D0P  C18  H181  single    0.970  0.020  1.090
 D0P  N16  H161  single    0.860  0.020  1.020
 D0P  O01  H011  single    0.850  0.020  0.980
 D0P  S19  H1    single    1.200  0.020  1.300

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
 D0P  F11   C10  C12   119.32  3.000
 D0P  C12   C10  C09   122.18  3.000
 D0P  F11   C10  C09   118.50  3.000
 D0P  H131  C13  C12   118.78  3.000
 D0P  H131  C13  C06   118.95  3.000
 D0P  C12   C13  C06   122.26  3.000
 D0P  N16   C15  C14   124.66  3.000
 D0P  N16   C15  C02   116.33  3.000
 D0P  C14   C15  C02   119.01  3.000
 D0P  O20   C17  N16   125.15  3.000
 D0P  N16   C17  C18   113.14  3.000
 D0P  O20   C17  C18   121.71  3.000
 D0P  O01   C02  C03   123.31  3.000
 D0P  O01   C02  C15   116.71  3.000
 D0P  C03   C02  C15   119.99  3.000
 D0P  H031  C03  C04   119.89  3.000
 D0P  H031  C03  C02   119.67  3.000
 D0P  C04   C03  C02   120.43  3.000
 D0P  H041  C04  C05   120.47  3.000
 D0P  H041  C04  C03   119.15  3.000
 D0P  C05   C04  C03   120.37  3.000
 D0P  C14   C05  C06   120.84  3.000
 D0P  C14   C05  C04   119.20  3.000
 D0P  C06   C05  C04   119.94  3.000
 D0P  C07   C06  C05   122.51  3.000
 D0P  C05   C06  C13   121.06  3.000
 D0P  C07   C06  C13   116.42  3.000
 D0P  F08   C07  C09   117.50  3.000
 D0P  F08   C07  C06   119.09  3.000
 D0P  C09   C07  C06   123.40  3.000
 D0P  H091  C09  C07   120.90  3.000
 D0P  H091  C09  C10   121.60  3.000
 D0P  C07   C09  C10   117.49  3.000
 D0P  H121  C12  C13   120.97  3.000
 D0P  H121  C12  C10   120.77  3.000
 D0P  C13   C12  C10   118.25  3.000
 D0P  H141  C14  C05   119.71  3.000
 D0P  H141  C14  C15   119.28  3.000
 D0P  C05   C14  C15   120.99  3.000
 D0P  H181  C18  H182  107.61  3.000
 D0P  H181  C18  S19   110.69  3.000
 D0P  H182  C18  S19   110.67  3.000
 D0P  H181  C18  C17   110.10  3.000
 D0P  H182  C18  C17   109.67  3.000
 D0P  S19   C18  C17   108.10  3.000
 D0P  H011  O01  C02   110.93  3.000
 D0P  H1    S19  C18    95.65  3.000
 D0P  H161  N16  C17   116.04  3.000
 D0P  H161  N16  C15   115.04  3.000
 D0P  C17   N16  C15   128.92  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
 D0P  CONST_01  C06   C07  C09  C10    0.00   0.0  0
 D0P  CONST_02  C06   C13  C12  C10    0.00   0.0  0
 D0P  CONST_03  C09   C10  C12  C13    0.00   0.0  0
 D0P  CONST_04  C09   C07  C06  C13    0.00   0.0  0
 D0P  CONST_07  C06   C05  C14  C15  180.00   0.0  0
 D0P  CONST_08  C04   C05  C14  C15    0.00   0.0  0
 D0P  CONST_09  C04   C03  C02  C15    0.00   0.0  0
 D0P  CONST_10  C05   C14  C15  C02    0.00   0.0  0
 D0P  CONST_11  C05   C04  C03  C02    0.00   0.0  0
 D0P  CONST_12  C06   C05  C04  C03  180.00   0.0  0
 D0P  CONST_13  C14   C05  C04  C03    0.00   0.0  0
 D0P  CONST_14  C14   C15  C02  C03    0.00   0.0  0
 D0P  CONST_16  C09   C07  C06  C05  180.00   0.0  0
 D0P  CONST_17  C12   C13  C06  C05  180.00   0.0  0
 D0P  CONST_18  C12   C10  C09  C07    0.00   0.0  0
 D0P  CONST_19  C12   C13  C06  C07    0.00   0.0  0
 D0P  CONST_21  F08   C07  C09  C10  180.00   0.0  0
 D0P  CONST_22  F11   C10  C12  C13  180.00   0.0  0
 D0P  CONST_23  F08   C07  C06  C13  180.00   0.0  0
 D0P  CONST_24  N16   C15  C02  C03  180.00   0.0  0
 D0P  CONST_25  O01   C02  C03  C04  180.00   0.0  0
 D0P  CONST_26  F08   C07  C06  C05    0.00   0.0  0
 D0P  CONST_27  N16   C15  C14  C05  180.00   0.0  0
 D0P  CONST_28  F11   C10  C09  C07  180.00   0.0  0
 D0P  CONST_29  O01   C02  C15  C14  180.00   0.0  0
 D0P  CONST_30  H131  C13  C12  C10  180.00   0.0  0
 D0P  CONST_31  H031  C03  C02  C15  180.00   0.0  0
 D0P  CONST_32  H141  C14  C15  C02  180.00   0.0  0
 D0P  CONST_33  H041  C04  C03  C02  180.00   0.0  0
 D0P  CONST_34  H091  C09  C07  C06  180.00   0.0  0
 D0P  CONST_35  H121  C12  C13  C06  180.00   0.0  0
 D0P  CONST_36  C14   C15  N16  C17    0.00   0.0  0
 D0P  CONST_37  C02   C15  N16  C17  180.00   0.0  0
 D0P  CONST_38  H161  N16  C15  C02    0.00   0.0  0
 D0P  CONST_39  O20   C17  N16  C15    0.00   0.0  0
 D0P  CONST_40  C18   C17  N16  C15  180.00   0.0  0
 D0P  Var_01    S19   C18  C17  N16  177.23  30.0  3

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
 D0P  plan-1  C15   0.020
 D0P  plan-1  C02   0.020
 D0P  plan-1  C03   0.020
 D0P  plan-1  C04   0.020
 D0P  plan-1  C05   0.020
 D0P  plan-1  C06   0.020
 D0P  plan-1  C14   0.020
 D0P  plan-1  O01   0.020
 D0P  plan-1  H031  0.020
 D0P  plan-1  H041  0.020
 D0P  plan-1  H141  0.020
 D0P  plan-1  N16   0.020
 D0P  plan-2  C10   0.020
 D0P  plan-2  C13   0.020
 D0P  plan-2  C05   0.020
 D0P  plan-2  C06   0.020
 D0P  plan-2  C07   0.020
 D0P  plan-2  C09   0.020
 D0P  plan-2  C12   0.020
 D0P  plan-2  F08   0.020
 D0P  plan-2  F11   0.020
 D0P  plan-2  H131  0.020
 D0P  plan-2  H091  0.020
 D0P  plan-2  H121  0.020
 D0P  plan-3  C15   0.020
 D0P  plan-3  C17   0.020
 D0P  plan-3  C18   0.020
 D0P  plan-3  O20   0.020
 D0P  plan-3  H161  0.020
 D0P  plan-3  N16   0.020

