# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:00:12 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-(3-carboxypropanoyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)c1ccccc1C(O)=O
#
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
 OSB  OSB  '2-(3-carboxypropanoyl)benzoic acid'  ligand  24  16  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OSB
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
 OSB  O1    O  OC    -1  -0.580  -2.6377   0.5450  -2.0758
 OSB  O2    O  O      0  -0.573  -1.8315  -0.5845  -0.3291
 OSB  C7    C  C      0   0.410  -1.7223   0.0309  -1.4119
 OSB  C6    C  C1     0  -0.293   2.0503  -0.2938  -1.6979
 OSB  C5    C  C1     0  -0.250   2.2926   0.2536  -2.9502
 OSB  C4    C  C1     0  -0.254   1.2362   0.7428  -3.7074
 OSB  C3    C  C1     0  -0.286  -0.0562   0.6807  -3.2073
 OSB  C2    C  C      0  -0.117  -0.3103   0.1384  -1.9516
 OSB  C1    C  C      0  -0.015   0.7541  -0.3467  -1.1929
 OSB  C8    C  C      0   0.378   0.5632  -0.9260   0.1810
 OSB  C9    C  CH2    0  -0.526   0.4867   0.0745   1.3024
 OSB  O3    O  O      0  -0.433   0.7021  -2.1188   0.3628
 OSB  C10   C  CH2    0  -0.587  -0.0713  -0.4654   2.6037
 OSB  C11   C  C      0   0.411  -0.0391   0.5266   3.7802
 OSB  O4    O  O      0  -0.610   0.6200   1.5761   3.6411
 OSB  O5    O  OC    -1  -0.631  -0.6728   0.1824   4.8002
 OSB  H61   H  H      0   0.255   2.8791  -0.6707  -1.1099
 OSB  H51   H  H      0   0.256   3.3043   0.2972  -3.3325
 OSB  H41   H  H      0   0.253   1.4217   1.1684  -4.6853
 OSB  H31   H  H      0   0.247  -0.8844   1.0513  -3.7975
 OSB  H91   H  HCH2   0   0.243  -0.0626   0.9551   0.9689
 OSB  H92   H  HCH2   0   0.247   1.5171   0.4214   1.4516
 OSB  H101  H  HCH2   0   0.228   0.4812  -1.3606   2.9071
 OSB  H102  H  HCH2   0   0.226  -1.1008  -0.7994   2.4490

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
 OSB  O1   C7    deloc     1.242  0.020  1.242
 OSB  O2   C7    deloc     1.250  0.020  1.250
 OSB  C7   C2    single    1.515  0.020  1.515
 OSB  C6   C5    aromatic  1.388  0.020  1.388
 OSB  C6   C1    aromatic  1.392  0.020  1.392
 OSB  C6   H61   single    0.930  0.020  1.080
 OSB  C5   C4    aromatic  1.389  0.020  1.389
 OSB  C5   H51   single    0.930  0.020  1.080
 OSB  C4   C3    aromatic  1.387  0.020  1.387
 OSB  C4   H41   single    0.930  0.020  1.080
 OSB  C3   C2    aromatic  1.391  0.020  1.391
 OSB  C3   H31   single    0.930  0.020  1.080
 OSB  C2   C1    aromatic  1.394  0.020  1.394
 OSB  C1   C8    single    1.503  0.020  1.503
 OSB  C8   C9    single    1.505  0.020  1.505
 OSB  C8   O3    double    1.214  0.020  1.214
 OSB  C9   C10   single    1.515  0.020  1.515
 OSB  C9   H91   single    0.970  0.020  1.090
 OSB  C9   H92   single    0.970  0.020  1.090
 OSB  C10  C11   single    1.539  0.020  1.539
 OSB  C10  H101  single    0.970  0.020  1.090
 OSB  C10  H102  single    0.970  0.020  1.090
 OSB  C11  O4    deloc     1.247  0.020  1.247
 OSB  C11  O5    deloc     1.249  0.020  1.249

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
 OSB  C2    C7   O2    115.14  3.000
 OSB  C2    C7   O1    117.83  3.000
 OSB  O2    C7   O1    127.03  3.000
 OSB  H61   C6   C1    120.14  3.000
 OSB  H61   C6   C5    119.54  3.000
 OSB  C1    C6   C5    120.32  3.000
 OSB  H51   C5   C4    120.28  3.000
 OSB  H51   C5   C6    119.85  3.000
 OSB  C4    C5   C6    119.87  3.000
 OSB  H41   C4   C3    120.20  3.000
 OSB  H41   C4   C5    120.04  3.000
 OSB  C3    C4   C5    119.76  3.000
 OSB  H31   C3   C2    119.07  3.000
 OSB  H31   C3   C4    120.07  3.000
 OSB  C2    C3   C4    120.87  3.000
 OSB  C1    C2   C3    119.17  3.000
 OSB  C1    C2   C7    119.53  3.000
 OSB  C3    C2   C7    121.29  3.000
 OSB  C8    C1   C2    122.31  3.000
 OSB  C8    C1   C6    117.67  3.000
 OSB  C2    C1   C6    120.02  3.000
 OSB  O3    C8   C9    123.18  3.000
 OSB  O3    C8   C1    120.05  3.000
 OSB  C9    C8   C1    115.55  3.000
 OSB  H92   C9   H91   105.03  3.000
 OSB  H92   C9   C10   109.97  3.000
 OSB  H91   C9   C10   111.41  3.000
 OSB  H92   C9   C8    105.29  3.000
 OSB  H91   C9   C8    109.56  3.000
 OSB  C10   C9   C8    114.95  3.000
 OSB  H102  C10  H101  105.34  3.000
 OSB  H102  C10  C11   108.95  3.000
 OSB  H101  C10  C11   107.73  3.000
 OSB  H102  C10  C9    109.51  3.000
 OSB  H101  C10  C9    110.09  3.000
 OSB  C11   C10  C9    114.77  3.000
 OSB  O5    C11  O4    126.23  3.000
 OSB  O5    C11  C10   115.84  3.000
 OSB  O4    C11  C10   117.92  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
 OSB  CONST_01  C3   C4   C5   C6    0.00   0.0  0
 OSB  CONST_02  C3   C2   C1   C6    0.00   0.0  0
 OSB  CONST_03  C2   C1   C6   C5    0.00   0.0  0
 OSB  CONST_04  C2   C3   C4   C5    0.00   0.0  0
 OSB  CONST_05  C1   C6   C5   C4    0.00   0.0  0
 OSB  CONST_06  C1   C2   C3   C4    0.00   0.0  0
 OSB  CONST_07  C4   C3   C2   C7  180.00   0.0  0
 OSB  CONST_08  C6   C1   C2   C7  180.00   0.0  0
 OSB  CONST_09  C8   C1   C6   C5  180.00   0.0  0
 OSB  CONST_10  C8   C1   C2   C3  180.00   0.0  0
 OSB  CONST_11  H41  C4   C5   C6  180.00   0.0  0
 OSB  CONST_12  H31  C3   C4   C5  180.00   0.0  0
 OSB  CONST_13  H61  C6   C5   C4  180.00   0.0  0
 OSB  CONST_14  H51  C5   C4   C3  180.00   0.0  0
 OSB  Var_01    C3   C2   C7   O1   -5.98  30.0  2
 OSB  Var_02    C9   C8   C1   C6   96.62  30.0  2
 OSB  Var_03    C10  C9   C8   C1  164.18  30.0  3
 OSB  Var_04    C11  C10  C9   C8  175.14  30.0  3
 OSB  Var_05    O4   C11  C10  C9  -11.41  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
 OSB  plan-1  C7   0.020
 OSB  plan-1  C6   0.020
 OSB  plan-1  C5   0.020
 OSB  plan-1  C4   0.020
 OSB  plan-1  C3   0.020
 OSB  plan-1  C2   0.020
 OSB  plan-1  C1   0.020
 OSB  plan-1  C8   0.020
 OSB  plan-1  H61  0.020
 OSB  plan-1  H51  0.020
 OSB  plan-1  H41  0.020
 OSB  plan-1  H31  0.020
 OSB  plan-2  C1   0.020
 OSB  plan-2  C8   0.020
 OSB  plan-2  C9   0.020
 OSB  plan-2  O3   0.020
 OSB  plan-3  O1   0.020
 OSB  plan-3  O2   0.020
 OSB  plan-3  C7   0.020
 OSB  plan-3  C2   0.020
 OSB  plan-4  C10  0.020
 OSB  plan-4  C11  0.020
 OSB  plan-4  O4   0.020
 OSB  plan-4  O5   0.020

