# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 13:49:52 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3
#
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
 KWG  KWG  '3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid'  ligand  34  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KWG
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
 KWG  C22   C  C1     0  -0.353  -3.6674  -0.9166  -0.0117
 KWG  C20   C  C1     0  -0.344  -6.0076  -0.3572   0.0133
 KWG  C11   C  CR15   0  -0.045   0.3916  -1.5574  -0.9878
 KWG  C12   C  CR15   0  -0.507   0.1837  -2.8510  -0.5899
 KWG  C13   C  CR15   0  -0.351   0.8204  -3.0096   0.6705
 KWG  C17   C  C      0  -0.067  -3.3378   0.4433   0.0096
 KWG  C04   C  C      0  -0.022   2.9108   0.7195  -0.0211
 KWG  C05   C  C1     0  -0.267   3.2893   2.0589   0.0411
 KWG  C06   C  C1     0  -0.201   2.3469   3.0761   0.0091
 KWG  C07   C  C1     0  -0.315   0.9984   2.7694  -0.0352
 KWG  C08   C  C      0  -0.087   0.5863   1.4349  -0.0398
 KWG  C09   C  C      0   0.222   1.5528   0.4157  -0.0510
 KWG  C14   C  CR15   0   0.025   1.3938  -1.8077   0.9869
 KWG  C15   C  CSP    0   0.211  -0.7978   1.1165  -0.0121
 KWG  C16   C  CSP    0   0.109  -1.9714   0.8348   0.0036
 KWG  C18   C  C1     0  -0.270  -4.3599   1.3975   0.0322
 KWG  C19   C  C1     0  -0.218  -5.6856   0.9947   0.0334
 KWG  C21   C  C1     0  -0.217  -4.9956  -1.3099  -0.0092
 KWG  N10   N  NR5    0  -0.494   1.1241  -0.9276  -0.0231
 KWG  O01   O  OC    -1  -0.539   4.9122  -0.2589   0.7265
 KWG  O03   O  O      0  -0.552   3.8791  -1.1688  -1.0343
 KWG  H221  H  H      0   0.234  -2.8753  -1.6545  -0.0316
 KWG  H201  H  H      0   0.240  -7.0445  -0.6664   0.0147
 KWG  H111  H  HCR5   0   0.246   0.0827  -1.0386  -1.8802
 KWG  H121  H  HCR5   0   0.178  -0.3623  -3.6004  -1.1412
 KWG  H131  H  HCR5   0   0.225   0.8515  -3.9019   1.2760
 KWG  H051  H  H      0   0.266   4.3419   2.3063   0.0906
 KWG  H061  H  H      0   0.231   2.6626   4.1110   0.0283
 KWG  H071  H  H      0   0.224   0.2543   3.5541  -0.0437
 KWG  H141  H  HCR5   0   0.299   1.9582  -1.5014   1.8531
 KWG  H181  H  H      0   0.252  -4.1106   2.4504   0.0475
 KWG  H191  H  H      0   0.251  -6.4705   1.7390   0.0500
 KWG  H211  H  H      0   0.240  -5.2412  -2.3637  -0.0251
 KWG  C02   C  C      0   0.395   3.9970  -0.3485  -0.1113

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
 KWG  C19  C20   aromatic  1.390  0.020  1.390
 KWG  C19  C18   aromatic  1.386  0.020  1.386
 KWG  C12  C13   aromatic  1.421  0.020  1.421
 KWG  C12  C11   aromatic  1.369  0.020  1.369
 KWG  C20  C21   aromatic  1.390  0.020  1.390
 KWG  C18  C17   aromatic  1.398  0.020  1.398
 KWG  C13  C14   aromatic  1.369  0.020  1.369
 KWG  C11  N10   aromatic  1.365  0.020  1.365
 KWG  C21  C22   aromatic  1.385  0.020  1.385
 KWG  C17  C22   aromatic  1.399  0.020  1.399
 KWG  C17  C16   single    1.421  0.020  1.421
 KWG  C16  C15   triple    1.207  0.020  1.207
 KWG  C14  N10   aromatic  1.366  0.020  1.366
 KWG  N10  C09   single    1.410  0.020  1.410
 KWG  C15  C08   single    1.421  0.020  1.421
 KWG  C09  C08   aromatic  1.405  0.020  1.405
 KWG  C09  C04   aromatic  1.392  0.020  1.392
 KWG  O03  C02   deloc     1.240  0.020  1.240
 KWG  C08  C07   aromatic  1.397  0.020  1.397
 KWG  C02  C04   single    1.526  0.020  1.526
 KWG  C02  O01   deloc     1.244  0.020  1.244
 KWG  C04  C05   aromatic  1.393  0.020  1.393
 KWG  C07  C06   aromatic  1.384  0.020  1.384
 KWG  C05  C06   aromatic  1.387  0.020  1.387
 KWG  C22  H221  single    0.930  0.020  1.080
 KWG  C20  H201  single    0.930  0.020  1.080
 KWG  C11  H111  single    0.930  0.020  1.080
 KWG  C12  H121  single    0.930  0.020  1.080
 KWG  C13  H131  single    0.930  0.020  1.080
 KWG  C05  H051  single    0.930  0.020  1.080
 KWG  C06  H061  single    0.930  0.020  1.080
 KWG  C07  H071  single    0.930  0.020  1.080
 KWG  C14  H141  single    0.930  0.020  1.080
 KWG  C18  H181  single    0.930  0.020  1.080
 KWG  C19  H191  single    0.930  0.020  1.080
 KWG  C21  H211  single    0.930  0.020  1.080

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
 KWG  H221  C22  C21  120.53  3.000
 KWG  H221  C22  C17  119.35  3.000
 KWG  C21   C22  C17  120.11  3.000
 KWG  H201  C20  C21  120.12  3.000
 KWG  H201  C20  C19  120.00  3.000
 KWG  C21   C20  C19  119.89  3.000
 KWG  H111  C11  N10  121.13  3.000
 KWG  H111  C11  C12  130.70  3.000
 KWG  N10   C11  C12  108.17  3.000
 KWG  H121  C12  C13  127.05  3.000
 KWG  H121  C12  C11  125.78  3.000
 KWG  C13   C12  C11  107.17  3.000
 KWG  H131  C13  C14  125.76  3.000
 KWG  H131  C13  C12  127.10  3.000
 KWG  C14   C13  C12  107.14  3.000
 KWG  C18   C17  C16  120.98  3.000
 KWG  C16   C17  C22  119.60  3.000
 KWG  C18   C17  C22  119.41  3.000
 KWG  C09   C04  C05  118.42  3.000
 KWG  C05   C04  C02  118.82  3.000
 KWG  C09   C04  C02  122.72  3.000
 KWG  H051  C05  C06  119.61  3.000
 KWG  H051  C05  C04  119.08  3.000
 KWG  C06   C05  C04  121.29  3.000
 KWG  H061  C06  C07  119.80  3.000
 KWG  H061  C06  C05  120.18  3.000
 KWG  C07   C06  C05  120.02  3.000
 KWG  H071  C07  C08  119.36  3.000
 KWG  H071  C07  C06  120.66  3.000
 KWG  C08   C07  C06  119.97  3.000
 KWG  C15   C08  C09  120.53  3.000
 KWG  C09   C08  C07  119.36  3.000
 KWG  C15   C08  C07  120.10  3.000
 KWG  N10   C09  C08  118.80  3.000
 KWG  C08   C09  C04  120.85  3.000
 KWG  N10   C09  C04  120.27  3.000
 KWG  H141  C14  N10  120.94  3.000
 KWG  H141  C14  C13  130.88  3.000
 KWG  N10   C14  C13  108.18  3.000
 KWG  C16   C15  C08  180.00  3.000
 KWG  C15   C16  C17  180.00  3.000
 KWG  H181  C18  C19  120.22  3.000
 KWG  H181  C18  C17  119.72  3.000
 KWG  C19   C18  C17  120.06  3.000
 KWG  H191  C19  C18  119.61  3.000
 KWG  H191  C19  C20  120.09  3.000
 KWG  C18   C19  C20  120.29  3.000
 KWG  H211  C21  C20  120.16  3.000
 KWG  H211  C21  C22  119.61  3.000
 KWG  C20   C21  C22  120.23  3.000
 KWG  C14   N10  C09  124.62  3.000
 KWG  C09   N10  C11  126.05  3.000
 KWG  C14   N10  C11  109.33  3.000
 KWG  O03   C02  O01  128.23  3.000
 KWG  O01   C02  C04  115.68  3.000
 KWG  O03   C02  C04  116.05  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
 KWG  CONST_01  C19   C20  C21  C22     0.00   0.0  0
 KWG  CONST_02  C19   C18  C17  C22     0.00   0.0  0
 KWG  CONST_03  C17   C18  C19  C20     0.00   0.0  0
 KWG  CONST_04  C17   C22  C21  C20     0.00   0.0  0
 KWG  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 KWG  CONST_06  C13   C14  N10  C11     0.00   0.0  0
 KWG  CONST_09  N10   C14  C13  C12     0.00   0.0  0
 KWG  CONST_10  C14   N10  C11  C12     0.00   0.0  0
 KWG  CONST_11  C09   N10  C11  C12   180.00   0.0  0
 KWG  CONST_12  N10   C11  C12  C13     0.00   0.0  0
 KWG  CONST_13  C09   N10  C14  C13   180.00   0.0  0
 KWG  CONST_15  C07   C08  C09  C04     0.00   0.0  0
 KWG  CONST_16  C07   C06  C05  C04     0.00   0.0  0
 KWG  CONST_17  N10   C09  C04  C05   180.00   0.0  0
 KWG  CONST_18  C08   C09  C04  C05     0.00   0.0  0
 KWG  CONST_19  C08   C07  C06  C05     0.00   0.0  0
 KWG  CONST_20  C09   C08  C07  C06     0.00   0.0  0
 KWG  CONST_21  C09   C04  C05  C06     0.00   0.0  0
 KWG  CONST_22  N10   C09  C08  C07   180.00   0.0  0
 KWG  CONST_24  C21   C20  C19  C18     0.00   0.0  0
 KWG  CONST_25  C21   C22  C17  C18     0.00   0.0  0
 KWG  CONST_26  N10   C09  C04  C02     0.00   0.0  0
 KWG  CONST_27  C08   C09  C04  C02   180.00   0.0  0
 KWG  CONST_28  C06   C05  C04  C02   180.00   0.0  0
 KWG  CONST_29  C15   C08  C09  C04   180.00   0.0  0
 KWG  CONST_30  C15   C08  C07  C06   180.00   0.0  0
 KWG  CONST_31  N10   C09  C08  C15     0.00   0.0  0
 KWG  CONST_32  C19   C18  C17  C16   180.00   0.0  0
 KWG  CONST_33  C21   C22  C17  C16   180.00   0.0  0
 KWG  CONST_34  H201  C20  C21  C22   180.00   0.0  0
 KWG  CONST_35  H181  C18  C17  C22   180.00   0.0  0
 KWG  CONST_36  H221  C22  C21  C20   180.00   0.0  0
 KWG  CONST_37  H131  C13  C12  C11   180.00   0.0  0
 KWG  CONST_38  H141  C14  N10  C11   180.00   0.0  0
 KWG  CONST_39  H111  C11  C12  C13   180.00   0.0  0
 KWG  CONST_40  H191  C19  C18  C17   180.00   0.0  0
 KWG  CONST_41  H211  C21  C22  C17   180.00   0.0  0
 KWG  CONST_42  H061  C06  C05  C04   180.00   0.0  0
 KWG  CONST_43  H071  C07  C06  C05   180.00   0.0  0
 KWG  CONST_44  H051  C05  C06  C07   180.00   0.0  0
 KWG  CONST_45  H121  C12  C13  C14   180.00   0.0  0
 KWG  Var_01    O03   C02  C04  C05  -127.86  30.0  2

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
 KWG  plan-1  C11   0.020
 KWG  plan-1  C12   0.020
 KWG  plan-1  C13   0.020
 KWG  plan-1  C09   0.020
 KWG  plan-1  C14   0.020
 KWG  plan-1  N10   0.020
 KWG  plan-1  H111  0.020
 KWG  plan-1  H121  0.020
 KWG  plan-1  H131  0.020
 KWG  plan-1  H141  0.020
 KWG  plan-2  C04   0.020
 KWG  plan-2  C05   0.020
 KWG  plan-2  C06   0.020
 KWG  plan-2  C07   0.020
 KWG  plan-2  C08   0.020
 KWG  plan-2  C09   0.020
 KWG  plan-2  C15   0.020
 KWG  plan-2  C16   0.020
 KWG  plan-2  N10   0.020
 KWG  plan-2  H051  0.020
 KWG  plan-2  H061  0.020
 KWG  plan-2  H071  0.020
 KWG  plan-2  C02   0.020
 KWG  plan-3  C22   0.020
 KWG  plan-3  C20   0.020
 KWG  plan-3  C17   0.020
 KWG  plan-3  C15   0.020
 KWG  plan-3  C16   0.020
 KWG  plan-3  C18   0.020
 KWG  plan-3  C19   0.020
 KWG  plan-3  C21   0.020
 KWG  plan-3  H221  0.020
 KWG  plan-3  H201  0.020
 KWG  plan-3  H181  0.020
 KWG  plan-3  H191  0.020
 KWG  plan-3  H211  0.020
 KWG  plan-4  C04   0.020
 KWG  plan-4  O01   0.020
 KWG  plan-4  O03   0.020
 KWG  plan-4  C02   0.020

