# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 05:23:16 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (6-benzyl-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1coc2cc(Cc3ccccc3)ccc12
#
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
 OZM  OZM  '(6-benzyl-1-benzofuran-3-yl)acetic acid'  ligand  34  20  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OZM
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
 OZM  C10   C  CH2   0  -0.627   2.4345   0.2197  -1.6667
 OZM  C13   C  CR16  0  -0.239   5.0637  -0.9182   0.8345
 OZM  C15   C  CR16  0  -0.239   4.8038   1.4590   1.0362
 OZM  C17   C  CR16  0  -0.312   0.3191   1.2084  -0.7107
 OZM  C02   C  C     0   0.557  -4.5580   0.9386   0.1789
 OZM  C04   C  CR5   0   0.051  -2.6951  -0.6555   0.6547
 OZM  C05   C  CR15  0  -0.034  -2.5851  -1.9974   0.5856
 OZM  C07   C  CR56  0   0.387  -0.7215  -1.2658  -0.2597
 OZM  C08   C  CR16  0  -0.398   0.5313  -1.1976  -0.8430
 OZM  C09   C  CR6   0   0.140   1.0562   0.0680  -1.0703
 OZM  C11   C  CR6   0   0.164   3.4982   0.2431  -0.5968
 OZM  C12   C  CR16  0  -0.314   4.1144  -0.9337  -0.1793
 OZM  C14   C  CR16  0  -0.273   5.4102   0.2789   1.4475
 OZM  C16   C  CR16  0  -0.309   3.8568   1.4388   0.0212
 OZM  C18   C  CR16  0  -0.349  -0.9343   1.1214  -0.1322
 OZM  C19   C  CR56  0   0.035  -1.4679  -0.1448   0.1016
 OZM  O01   O  OH1   0  -0.592  -5.5510   1.6316   0.7225
 OZM  O06   O  O     0  -0.441  -1.4060  -2.3932   0.0366
 OZM  O20   O  O     0  -0.432  -4.2901   0.9660  -0.9944
 OZM  H102  H  HCH2  0   0.271   2.6270  -0.6016  -2.3596
 OZM  H101  H  HCH2  0   0.271   2.4796   1.1412  -2.2509
 OZM  H131  H  HCR6  0   0.254   5.5360  -1.8424   1.1425
 OZM  H151  H  HCR6  0   0.254   5.0700   2.3982   1.5041
 OZM  H171  H  HCR6  0   0.248   0.7436   2.1860  -0.9041
 OZM  H031  H  HCH2  0   0.302  -3.4710   0.8094   1.9970
 OZM  H032  H  HCH2  0   0.311  -4.5442  -0.5328   1.7116
 OZM  H051  H  HCR5  0   0.291  -3.2578  -2.7857   0.8871
 OZM  H081  H  HCR6  0   0.262   1.0772  -2.0930  -1.1142
 OZM  H121  H  HCR6  0   0.246   3.8535  -1.8733  -0.6535
 OZM  H141  H  HCR6  0   0.254   6.1505   0.2929   2.2365
 OZM  H161  H  HCR6  0   0.246   3.3941   2.3662  -0.2964
 OZM  H181  H  HCR6  0   0.251  -1.4801   2.0195   0.1270
 OZM  H1    H  HOH1  0   0.482  -6.0094   2.1474   0.0422
 OZM  C03   C  CH2   0  -0.718  -3.8250   0.1264   1.2183

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
 OZM  C03  C02   single    1.509  0.020  1.509
 OZM  C03  C04   single    1.485  0.020  1.485
 OZM  O20  C02   double    1.204  0.020  1.204
 OZM  C02  O01   single    1.327  0.020  1.327
 OZM  C04  C05   aromatic  1.348  0.020  1.348
 OZM  C04  C19   aromatic  1.440  0.020  1.440
 OZM  C05  O06   aromatic  1.360  0.020  1.360
 OZM  C19  C18   aromatic  1.394  0.020  1.394
 OZM  C19  C07   aromatic  1.394  0.020  1.394
 OZM  C18  C17   aromatic  1.383  0.020  1.383
 OZM  O06  C07   aromatic  1.352  0.020  1.352
 OZM  C07  C08   aromatic  1.384  0.020  1.384
 OZM  C17  C09   aromatic  1.405  0.020  1.405
 OZM  C15  C16   aromatic  1.388  0.020  1.388
 OZM  C15  C14   aromatic  1.389  0.020  1.389
 OZM  C16  C11   aromatic  1.393  0.020  1.393
 OZM  C14  C13   aromatic  1.389  0.020  1.389
 OZM  C08  C09   aromatic  1.389  0.020  1.389
 OZM  C09  C10   single    1.509  0.020  1.509
 OZM  C11  C10   single    1.509  0.020  1.509
 OZM  C11  C12   aromatic  1.392  0.020  1.392
 OZM  C13  C12   aromatic  1.389  0.020  1.389
 OZM  C10  H102  single    0.970  0.020  1.090
 OZM  C10  H101  single    0.970  0.020  1.090
 OZM  C13  H131  single    0.930  0.020  1.080
 OZM  C15  H151  single    0.930  0.020  1.080
 OZM  C17  H171  single    0.930  0.020  1.080
 OZM  C03  H031  single    0.970  0.020  1.090
 OZM  C03  H032  single    0.970  0.020  1.090
 OZM  C05  H051  single    0.930  0.020  1.080
 OZM  C08  H081  single    0.930  0.020  1.080
 OZM  C12  H121  single    0.930  0.020  1.080
 OZM  C14  H141  single    0.930  0.020  1.080
 OZM  C16  H161  single    0.930  0.020  1.080
 OZM  C18  H181  single    0.930  0.020  1.080
 OZM  O01  H1    single    0.850  0.020  0.980

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
 OZM  H101  C10  H102  106.74  3.000
 OZM  H101  C10  C11   109.71  3.000
 OZM  H102  C10  C11   109.72  3.000
 OZM  H101  C10  C09   109.50  3.000
 OZM  H102  C10  C09   109.64  3.000
 OZM  C11   C10  C09   111.42  3.000
 OZM  H131  C13  C14   120.09  3.000
 OZM  H131  C13  C12   119.75  3.000
 OZM  C14   C13  C12   120.16  3.000
 OZM  H151  C15  C16   119.76  3.000
 OZM  H151  C15  C14   120.12  3.000
 OZM  C16   C15  C14   120.13  3.000
 OZM  H171  C17  C18   119.11  3.000
 OZM  H171  C17  C09   118.78  3.000
 OZM  C18   C17  C09   122.11  3.000
 OZM  O20   C02  O01   123.63  3.000
 OZM  O01   C02  C03   111.24  3.000
 OZM  O20   C02  C03   125.13  3.000
 OZM  C19   C04  C05   105.30  3.000
 OZM  C19   C04  C03   127.41  3.000
 OZM  C05   C04  C03   127.27  3.000
 OZM  H051  C05  O06   116.15  3.000
 OZM  H051  C05  C04   131.44  3.000
 OZM  O06   C05  C04   112.41  3.000
 OZM  O06   C07  C19   110.04  3.000
 OZM  O06   C07  C08   126.29  3.000
 OZM  C19   C07  C08   123.66  3.000
 OZM  H081  C08  C09   121.45  3.000
 OZM  H081  C08  C07   121.41  3.000
 OZM  C09   C08  C07   117.13  3.000
 OZM  C08   C09  C17   119.97  3.000
 OZM  C08   C09  C10   120.09  3.000
 OZM  C17   C09  C10   119.91  3.000
 OZM  C16   C11  C12   118.59  3.000
 OZM  C12   C11  C10   120.76  3.000
 OZM  C16   C11  C10   120.62  3.000
 OZM  H121  C12  C11   119.65  3.000
 OZM  H121  C12  C13   119.56  3.000
 OZM  C11   C12  C13   120.78  3.000
 OZM  H141  C14  C15   120.23  3.000
 OZM  H141  C14  C13   120.25  3.000
 OZM  C15   C14  C13   119.52  3.000
 OZM  H161  C16  C11   119.64  3.000
 OZM  H161  C16  C15   119.54  3.000
 OZM  C11   C16  C15   120.82  3.000
 OZM  H181  C18  C19   121.37  3.000
 OZM  H181  C18  C17   120.33  3.000
 OZM  C19   C18  C17   118.31  3.000
 OZM  C18   C19  C07   118.81  3.000
 OZM  C07   C19  C04   105.70  3.000
 OZM  C18   C19  C04   135.48  3.000
 OZM  H1    O01  C02   110.14  3.000
 OZM  C07   O06  C05   106.55  3.000
 OZM  H032  C03  H031  105.54  3.000
 OZM  H032  C03  C04   110.75  3.000
 OZM  H031  C03  C04   110.63  3.000
 OZM  H032  C03  C02   108.41  3.000
 OZM  H031  C03  C02   108.14  3.000
 OZM  C04   C03  C02   113.05  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
 OZM  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OZM  CONST_02  C16   C11  C12  C13     0.00   0.0  0
 OZM  CONST_03  C12   C11  C16  C15     0.00   0.0  0
 OZM  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 OZM  CONST_05  C04   C19  C18  C17   180.00   0.0  0
 OZM  CONST_06  C07   C19  C18  C17     0.00   0.0  0
 OZM  CONST_07  C07   C08  C09  C17     0.00   0.0  0
 OZM  CONST_08  C07   O06  C05  C04     0.00   0.0  0
 OZM  CONST_09  O06   C07  C19  C04     0.00   0.0  0
 OZM  CONST_10  C08   C07  C19  C04   180.00   0.0  0
 OZM  CONST_11  C18   C19  C04  C05   180.00   0.0  0
 OZM  CONST_12  C07   C19  C04  C05     0.00   0.0  0
 OZM  CONST_13  C19   C07  O06  C05     0.00   0.0  0
 OZM  CONST_14  C08   C07  O06  C05   180.00   0.0  0
 OZM  CONST_15  C18   C19  C07  C08     0.00   0.0  0
 OZM  CONST_16  C18   C17  C09  C08     0.00   0.0  0
 OZM  CONST_17  C19   C18  C17  C09     0.00   0.0  0
 OZM  CONST_18  C19   C07  C08  C09     0.00   0.0  0
 OZM  CONST_19  O06   C07  C08  C09   180.00   0.0  0
 OZM  CONST_20  C14   C15  C16  C11     0.00   0.0  0
 OZM  CONST_21  C14   C13  C12  C11     0.00   0.0  0
 OZM  CONST_22  O06   C07  C19  C18   180.00   0.0  0
 OZM  CONST_23  O06   C05  C04  C19     0.00   0.0  0
 OZM  CONST_24  C18   C17  C09  C10   180.00   0.0  0
 OZM  CONST_25  C07   C08  C09  C10   180.00   0.0  0
 OZM  CONST_26  C15   C16  C11  C10   180.00   0.0  0
 OZM  CONST_27  C13   C12  C11  C10   180.00   0.0  0
 OZM  CONST_28  O06   C05  C04  C03   180.00   0.0  0
 OZM  CONST_29  C18   C19  C04  C03     0.00   0.0  0
 OZM  CONST_30  C07   C19  C04  C03   180.00   0.0  0
 OZM  CONST_31  H151  C15  C14  C13   180.00   0.0  0
 OZM  CONST_32  H131  C13  C14  C15   180.00   0.0  0
 OZM  CONST_33  H081  C08  C09  C17   180.00   0.0  0
 OZM  CONST_34  H181  C18  C19  C04     0.00   0.0  0
 OZM  CONST_35  H051  C05  O06  C07   180.00   0.0  0
 OZM  CONST_36  H171  C17  C09  C08   180.00   0.0  0
 OZM  CONST_37  H161  C16  C11  C12   180.00   0.0  0
 OZM  CONST_38  H141  C14  C13  C12   180.00   0.0  0
 OZM  CONST_39  H121  C12  C13  C14   180.00   0.0  0
 OZM  CONST_40  H1    O01  C02  C03   180.00   0.0  0
 OZM  Var_01    C11   C10  C09  C17    89.55  30.0  2
 OZM  Var_02    C16   C11  C10  C09   -87.15  30.0  3
 OZM  Var_03    C05   C04  C03  C02  -114.44  30.0  2
 OZM  Var_04    O20   C02  C03  C04     0.58  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
 OZM  plan-1  C10   0.020
 OZM  plan-1  C13   0.020
 OZM  plan-1  C15   0.020
 OZM  plan-1  C11   0.020
 OZM  plan-1  C12   0.020
 OZM  plan-1  C14   0.020
 OZM  plan-1  C16   0.020
 OZM  plan-1  H131  0.020
 OZM  plan-1  H151  0.020
 OZM  plan-1  H121  0.020
 OZM  plan-1  H141  0.020
 OZM  plan-1  H161  0.020
 OZM  plan-2  C10   0.020
 OZM  plan-2  C17   0.020
 OZM  plan-2  C04   0.020
 OZM  plan-2  C05   0.020
 OZM  plan-2  C07   0.020
 OZM  plan-2  C08   0.020
 OZM  plan-2  C09   0.020
 OZM  plan-2  C18   0.020
 OZM  plan-2  C19   0.020
 OZM  plan-2  O06   0.020
 OZM  plan-2  H171  0.020
 OZM  plan-2  H051  0.020
 OZM  plan-2  H081  0.020
 OZM  plan-2  H181  0.020
 OZM  plan-2  C03   0.020
 OZM  plan-3  C02   0.020
 OZM  plan-3  O01   0.020
 OZM  plan-3  O20   0.020
 OZM  plan-3  H1    0.020
 OZM  plan-3  C03   0.020

