# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:42:40 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-[(3-propan-2-yloxyphenyl)carbamoyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1
#
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
 JMP  JMP  '2-[(3-propan-2-yloxyphenyl)carbamoyl]benzoic acid'  ligand  38  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JMP
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
 JMP  N     N  NH1    0  -0.719   0.2413  -0.1129   0.6969
 JMP  O1    O  O      0  -0.465   1.6346  -1.5346   1.8169
 JMP  C2    C  CR6    0  -0.105   3.2073   0.3588  -0.5047
 JMP  O2    O  O2     0  -0.486  -4.4248  -0.0105  -0.3818
 JMP  C3    C  CR6    0  -0.079   2.5811   0.3636   0.7423
 JMP  O3    O  OC    -1  -0.583   3.3226  -0.4909  -2.7070
 JMP  C4    C  CR16   0  -0.271   3.0020   1.2412   1.7380
 JMP  O4    O  O      0  -0.575   1.9555  -1.4828  -1.2502
 JMP  C5    C  CR16   0  -0.253   4.0415   2.1272   1.4986
 JMP  C6    C  CR16   0  -0.247   4.6659   2.1348   0.2585
 JMP  C7    C  CR16   0  -0.286   4.2472   1.2570  -0.7298
 JMP  C8    C  C      0   0.499   1.4570  -0.5685   1.0985
 JMP  C9    C  CR6    0   0.410  -1.0107  -0.7144   0.8133
 JMP  C10   C  CR16   0  -0.502  -2.0660  -0.0566   0.1682
 JMP  C11   C  CR6    0   0.412  -3.3580  -0.5644   0.2231
 JMP  C12   C  CR16   0  -0.369  -3.6039  -1.7424   0.9345
 JMP  C13   C  CR16   0  -0.230  -2.5549  -2.3802   1.5666
 JMP  C14   C  CR16   0  -0.355  -1.2551  -1.8880   1.5231
 JMP  C15   C  CH1    0  -0.004  -4.3153   1.2315  -1.0836
 JMP  C16   C  CH3    0  -0.663  -5.5031   1.2937  -2.0234
 JMP  C17   C  CH3    0  -0.680  -4.2960   2.4009  -0.1127
 JMP  HN    H  HNH1   0   0.411   0.2643   0.7073   0.1100
 JMP  H4    H  HCR6   0   0.258   2.5125   1.2391   2.7045
 JMP  H5    H  HCR6   0   0.259   4.3612   2.8076   2.2772
 JMP  H6    H  HCR6   0   0.255   5.4794   2.8223   0.0653
 JMP  H7    H  HCR6   0   0.250   4.7361   1.2587  -1.6948
 JMP  H10   H  HCR6   0   0.284  -1.8457   0.8550  -0.3727
 JMP  H12   H  HCR6   0   0.256  -4.6085  -2.1427   0.9826
 JMP  H13   H  HCR6   0   0.256  -2.7478  -3.2930   2.1157
 JMP  H14   H  HCR6   0   0.273  -0.4645  -2.4095   2.0345
 JMP  H15   H  HCH1   0   0.230  -3.3993   1.2310  -1.6844
 JMP  H16   H  HCH3   0   0.229  -6.4443   1.2951  -1.4712
 JMP  H16A  H  HCH3   0   0.234  -5.4590   2.2104  -2.6111
 JMP  H16B  H  HCH3   0   0.241  -5.5060   0.4513  -2.7150
 JMP  H17   H  HCH3   0   0.232  -5.2159   2.4276   0.4737
 JMP  H17A  H  HCH3   0   0.242  -3.4521   2.3558   0.5752
 JMP  H17B  H  HCH3   0   0.238  -4.2212   3.3384  -0.6641
 JMP  C1    C  C      0   0.402   2.7912  -0.6237  -1.5908

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
 JMP  C8   N     single    1.359  0.020  1.359
 JMP  N    C9    single    1.394  0.020  1.394
 JMP  N    HN    single    0.860  0.020  1.020
 JMP  O4   C1    deloc     1.246  0.020  1.246
 JMP  C1   O3    deloc     1.243  0.020  1.243
 JMP  C1   C2    single    1.522  0.020  1.522
 JMP  O1   C8    double    1.217  0.020  1.217
 JMP  C2   C7    aromatic  1.392  0.020  1.392
 JMP  C2   C3    aromatic  1.395  0.020  1.395
 JMP  C15  O2    single    1.431  0.020  1.431
 JMP  O2   C11   single    1.346  0.020  1.346
 JMP  C8   C3    single    1.503  0.020  1.503
 JMP  C3   C4    aromatic  1.392  0.020  1.392
 JMP  C4   C5    aromatic  1.387  0.020  1.387
 JMP  C4   H4    single    0.930  0.020  1.080
 JMP  C6   C5    aromatic  1.388  0.020  1.388
 JMP  C5   H5    single    0.930  0.020  1.080
 JMP  C7   C6    aromatic  1.387  0.020  1.387
 JMP  C6   H6    single    0.930  0.020  1.080
 JMP  C7   H7    single    0.930  0.020  1.080
 JMP  C10  C9    aromatic  1.401  0.020  1.401
 JMP  C9   C14   aromatic  1.393  0.020  1.393
 JMP  C10  C11   aromatic  1.389  0.020  1.389
 JMP  C10  H10   single    0.930  0.020  1.080
 JMP  C11  C12   aromatic  1.398  0.020  1.398
 JMP  C12  C13   aromatic  1.381  0.020  1.381
 JMP  C12  H12   single    0.930  0.020  1.080
 JMP  C14  C13   aromatic  1.391  0.020  1.391
 JMP  C13  H13   single    0.930  0.020  1.080
 JMP  C14  H14   single    0.930  0.020  1.080
 JMP  C16  C15   single    1.516  0.020  1.516
 JMP  C15  C17   single    1.520  0.020  1.520
 JMP  C15  H15   single    0.970  0.020  1.090
 JMP  C16  H16   single    0.970  0.020  1.090
 JMP  C16  H16A  single    0.970  0.020  1.090
 JMP  C16  H16B  single    0.970  0.020  1.090
 JMP  C17  H17   single    0.970  0.020  1.090
 JMP  C17  H17A  single    0.970  0.020  1.090
 JMP  C17  H17B  single    0.970  0.020  1.090

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
 JMP  HN    N    C9    114.83  3.000
 JMP  HN    N    C8    115.09  3.000
 JMP  C9    N    C8    129.35  3.000
 JMP  C7    C2   C3    118.51  3.000
 JMP  C3    C2   C1    121.14  3.000
 JMP  C7    C2   C1    120.34  3.000
 JMP  C15   O2   C11   121.14  3.000
 JMP  C8    C3   C4    116.58  3.000
 JMP  C4    C3   C2    120.37  3.000
 JMP  C8    C3   C2    123.04  3.000
 JMP  H4    C4   C5    119.60  3.000
 JMP  H4    C4   C3    120.01  3.000
 JMP  C5    C4   C3    120.38  3.000
 JMP  H5    C5   C6    120.42  3.000
 JMP  H5    C5   C4    119.92  3.000
 JMP  C6    C5   C4    119.66  3.000
 JMP  H6    C6   C7    120.12  3.000
 JMP  H6    C6   C5    120.05  3.000
 JMP  C7    C6   C5    119.83  3.000
 JMP  H7    C7   C6    119.89  3.000
 JMP  H7    C7   C2    118.86  3.000
 JMP  C6    C7   C2    121.25  3.000
 JMP  C3    C8   O1    121.53  3.000
 JMP  C3    C8   N     113.02  3.000
 JMP  O1    C8   N     124.84  3.000
 JMP  C14   C9   C10   119.87  3.000
 JMP  C14   C9   N     124.31  3.000
 JMP  C10   C9   N     115.82  3.000
 JMP  H10   C10  C11   121.11  3.000
 JMP  H10   C10  C9    118.18  3.000
 JMP  C11   C10  C9    120.71  3.000
 JMP  C12   C11  C10   119.45  3.000
 JMP  C12   C11  O2    115.86  3.000
 JMP  C10   C11  O2    124.68  3.000
 JMP  H12   C12  C13   120.92  3.000
 JMP  H12   C12  C11   119.84  3.000
 JMP  C13   C12  C11   119.24  3.000
 JMP  H13   C13  C14   118.75  3.000
 JMP  H13   C13  C12   119.09  3.000
 JMP  C14   C13  C12   122.16  3.000
 JMP  H14   C14  C13   120.01  3.000
 JMP  H14   C14  C9    121.43  3.000
 JMP  C13   C14  C9    118.56  3.000
 JMP  H15   C15  C17   109.88  3.000
 JMP  H15   C15  C16   108.37  3.000
 JMP  C17   C15  C16   111.99  3.000
 JMP  H15   C15  O2    109.42  3.000
 JMP  C17   C15  O2    110.82  3.000
 JMP  C16   C15  O2    106.25  3.000
 JMP  H16B  C16  H16A  107.94  3.000
 JMP  H16B  C16  H16   108.65  3.000
 JMP  H16A  C16  H16   107.86  3.000
 JMP  H16B  C16  C15   111.33  3.000
 JMP  H16A  C16  C15   109.71  3.000
 JMP  H16   C16  C15   111.23  3.000
 JMP  H17B  C17  H17A  107.56  3.000
 JMP  H17B  C17  H17   107.97  3.000
 JMP  H17A  C17  H17   108.34  3.000
 JMP  H17B  C17  C15   109.84  3.000
 JMP  H17A  C17  C15   112.41  3.000
 JMP  H17   C17  C15   110.57  3.000
 JMP  O4    C1   O3    127.28  3.000
 JMP  O3    C1   C2    117.05  3.000
 JMP  O4    C1   C2    115.67  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
 JMP  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 JMP  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 JMP  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 JMP  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 JMP  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 JMP  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 JMP  CONST_07  C12  C11  C10  C9     0.00   0.0  0
 JMP  CONST_08  C12  C13  C14  C9     0.00   0.0  0
 JMP  CONST_09  C13  C14  C9   C10    0.00   0.0  0
 JMP  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 JMP  CONST_11  C14  C9   C10  C11    0.00   0.0  0
 JMP  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 JMP  CONST_13  C11  C10  C9   N    180.00   0.0  0
 JMP  CONST_14  C13  C14  C9   N    180.00   0.0  0
 JMP  CONST_15  C6   C7   C2   C1   180.00   0.0  0
 JMP  CONST_16  C4   C3   C2   C1   180.00   0.0  0
 JMP  CONST_17  C9   C10  C11  O2   180.00   0.0  0
 JMP  CONST_18  C13  C12  C11  O2   180.00   0.0  0
 JMP  CONST_19  C8   C3   C4   C5   180.00   0.0  0
 JMP  CONST_20  C8   C3   C2   C7   180.00   0.0  0
 JMP  CONST_21  H6   C6   C7   C2   180.00   0.0  0
 JMP  CONST_22  H4   C4   C3   C2   180.00   0.0  0
 JMP  CONST_23  H7   C7   C2   C3   180.00   0.0  0
 JMP  CONST_24  H5   C5   C4   C3   180.00   0.0  0
 JMP  CONST_25  H13  C13  C14  C9   180.00   0.0  0
 JMP  CONST_26  H14  C14  C9   C10  180.00   0.0  0
 JMP  CONST_27  H12  C12  C11  C10  180.00   0.0  0
 JMP  CONST_28  H10  C10  C11  C12  180.00   0.0  0
 JMP  CONST_29  C9   N    C8   C3   180.00   0.0  0
 JMP  CONST_30  C10  C9   N    C8   180.00   0.0  0
 JMP  CONST_31  C14  C9   N    C8     0.00   0.0  0
 JMP  CONST_32  HN   N    C9   C10    0.00   0.0  0
 JMP  CONST_33  C9   N    C8   O1     0.00   0.0  0
 JMP  Var_01    C2   C3   C8   N    -84.44  30.0  2
 JMP  Var_02    O4   C1   C2   C3    -6.21  30.0  3
 JMP  Var_03    C16  C15  O2   C11  159.98  30.0  2
 JMP  Var_04    H16  C16  C15  O2    62.41  30.0  3
 JMP  Var_05    H17  C17  C15  O2   -60.44  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
 JMP  plan-1  C2   0.020
 JMP  plan-1  C3   0.020
 JMP  plan-1  C4   0.020
 JMP  plan-1  C5   0.020
 JMP  plan-1  C6   0.020
 JMP  plan-1  C7   0.020
 JMP  plan-1  C8   0.020
 JMP  plan-1  H4   0.020
 JMP  plan-1  H5   0.020
 JMP  plan-1  H6   0.020
 JMP  plan-1  H7   0.020
 JMP  plan-1  C1   0.020
 JMP  plan-2  N    0.020
 JMP  plan-2  O2   0.020
 JMP  plan-2  C9   0.020
 JMP  plan-2  C10  0.020
 JMP  plan-2  C11  0.020
 JMP  plan-2  C12  0.020
 JMP  plan-2  C13  0.020
 JMP  plan-2  C14  0.020
 JMP  plan-2  H10  0.020
 JMP  plan-2  H12  0.020
 JMP  plan-2  H13  0.020
 JMP  plan-2  H14  0.020
 JMP  plan-3  N    0.020
 JMP  plan-3  O1   0.020
 JMP  plan-3  C3   0.020
 JMP  plan-3  C8   0.020
 JMP  plan-3  C9   0.020
 JMP  plan-3  HN   0.020
 JMP  plan-4  C2   0.020
 JMP  plan-4  O3   0.020
 JMP  plan-4  O4   0.020
 JMP  plan-4  C1   0.020

