# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:52:54 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3
#
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
 7HL  7HL  '2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid'  ligand  43  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HL
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
 7HL  C18  C   CR16  0  -0.265   0.8329   3.1536  -1.4653
 7HL  C17  C   CR6   0   0.090  -2.4623  -1.3483   0.1401
 7HL  C15  C   CR6   0  -0.045   1.0273   2.2724  -0.4032
 7HL  C19  C   CR16  0  -0.290   0.9466   2.7484   0.9042
 7HL  C20  C   CR16  0  -0.311  -3.5349  -1.6924   0.9530
 7HL  C21  C   CR16  0  -0.290  -2.5114  -0.1483  -0.5665
 7HL  C22  C   CR16  0  -0.243   0.5849   4.4950  -1.2237
 7HL  C23  C   CR16  0  -0.241   0.6864   4.0899   1.1443
 7HL  C24  C   CR16  0  -0.195  -4.6463  -0.8671   1.0611
 7HL  C11  C   CH2   0  -0.250  -1.2860  -2.2698   0.0104
 7HL  C12  C   CR16  0  -0.231   2.5592  -3.9782  -0.1705
 7HL  C27  C   CR6   0  -0.052  -4.6698   0.3210   0.3513
 7HL  CL1  CL  CL    0  -0.129  -6.0457   1.3672   0.4834
 7HL  C2   C   CR6   0   0.240   2.1947  -1.2340   0.1224
 7HL  C3   C   CR6   0   0.398   1.0843  -2.0950   0.0806
 7HL  C4   C   CR6   0  -0.102   3.4838  -1.7690   0.0453
 7HL  N5   N   NH1   0  -0.747   1.9522   0.1419   0.2388
 7HL  O6   O   O2    0  -0.458  -0.1112  -1.5111   0.2387
 7HL  C7   C   CR16  0  -0.382   1.2738  -3.4611  -0.0831
 7HL  C8   C   CR16  0  -0.302   3.6588  -3.1474  -0.0988
 7HL  C9   C   C     0   0.537   4.6727  -0.8853   0.1590
 7HL  C10  C   C     0   0.550   1.2745   0.8363  -0.7140
 7HL  O13  O   OH1   0  -0.586   5.7547  -1.4191  -0.3855
 7HL  O14  O   O     0  -0.440   4.6749   0.1970   0.6980
 7HL  O16  O   O     0  -0.461   0.8961   0.3295  -1.7547
 7HL  C25  C   CR16  0  -0.197  -3.6085   0.6908  -0.4626
 7HL  C26  C   CR16  0  -0.249   0.5106   4.9656   0.0818
 7HL  H35  H   HCR6  0   0.261   0.8869   2.7900  -2.4829
 7HL  H36  H   HCR6  0   0.263   1.0577   2.0765   1.7459
 7HL  H37  H   HCR6  0   0.267  -3.5107  -2.6158   1.5187
 7HL  H38  H   HCR6  0   0.267  -1.6879   0.1429  -1.2057
 7HL  H39  H   HCR6  0   0.264   0.4478   5.1749  -2.0540
 7HL  H40  H   HCR6  0   0.265   0.6149   4.4486   2.1625
 7HL  H41  H   HCR6  0   0.281  -5.4747  -1.1474   1.6973
 7HL  H32  H   HCH2  0   0.248  -1.3706  -3.0883   0.7325
 7HL  H31  H   HCH2  0   0.251  -1.2564  -2.7142  -0.9911
 7HL  H33  H   HCR6  0   0.272   2.6945  -5.0452  -0.2825
 7HL  H28  H   HNH1  0   0.410   2.5157   0.6536   0.8996
 7HL  H29  H   HCR6  0   0.294   0.4326  -4.1392  -0.1229
 7HL  H30  H   HCR6  0   0.272   4.6513  -3.5706  -0.1494
 7HL  H34  H   HOH1  0   0.491   6.5154  -0.8345  -0.2476
 7HL  H42  H   HCR6  0   0.280  -3.6371   1.6209  -1.0139
 7HL  H43  H   HCR6  0   0.265   0.3125   6.0128   0.2700

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
 7HL  C26  C23  aromatic  1.388  0.020  1.388
 7HL  C26  C22  aromatic  1.390  0.020  1.390
 7HL  C23  C19  aromatic  1.387  0.020  1.387
 7HL  C22  C18  aromatic  1.385  0.020  1.385
 7HL  C19  C15  aromatic  1.394  0.020  1.394
 7HL  C18  C15  aromatic  1.394  0.020  1.394
 7HL  C15  C10  single    1.490  0.020  1.490
 7HL  CL1  C27  single    1.733  0.020  1.733
 7HL  C24  C27  aromatic  1.384  0.020  1.384
 7HL  C24  C20  aromatic  1.389  0.020  1.389
 7HL  C27  C25  aromatic  1.388  0.020  1.388
 7HL  C10  N5   single    1.360  0.020  1.360
 7HL  C10  O16  double    1.218  0.020  1.218
 7HL  N5   C2   single    1.402  0.020  1.402
 7HL  O13  C9   single    1.324  0.020  1.324
 7HL  C20  C17  aromatic  1.389  0.020  1.389
 7HL  C9   O14  double    1.209  0.020  1.209
 7HL  C9   C4   single    1.486  0.020  1.486
 7HL  C25  C21  aromatic  1.385  0.020  1.385
 7HL  C2   C4   aromatic  1.398  0.020  1.398
 7HL  C2   C3   aromatic  1.406  0.020  1.406
 7HL  C17  C21  aromatic  1.393  0.020  1.393
 7HL  C17  C11  single    1.500  0.020  1.500
 7HL  C4   C8   aromatic  1.397  0.020  1.397
 7HL  O6   C3   single    1.340  0.020  1.340
 7HL  O6   C11  single    1.417  0.020  1.417
 7HL  C3   C7   aromatic  1.389  0.020  1.389
 7HL  C8   C12  aromatic  1.380  0.020  1.380
 7HL  C7   C12  aromatic  1.388  0.020  1.388
 7HL  C18  H35  single    0.930  0.020  1.080
 7HL  C19  H36  single    0.930  0.020  1.080
 7HL  C20  H37  single    0.930  0.020  1.080
 7HL  C21  H38  single    0.930  0.020  1.080
 7HL  C22  H39  single    0.930  0.020  1.080
 7HL  C23  H40  single    0.930  0.020  1.080
 7HL  C24  H41  single    0.930  0.020  1.080
 7HL  C11  H32  single    0.970  0.020  1.090
 7HL  C11  H31  single    0.970  0.020  1.090
 7HL  C12  H33  single    0.930  0.020  1.080
 7HL  N5   H28  single    0.860  0.020  1.020
 7HL  C7   H29  single    0.930  0.020  1.080
 7HL  C8   H30  single    0.930  0.020  1.080
 7HL  O13  H34  single    0.850  0.020  0.980
 7HL  C25  H42  single    0.930  0.020  1.080
 7HL  C26  H43  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
 7HL  H35  C18  C22  119.90  3.000
 7HL  H35  C18  C15  119.82  3.000
 7HL  C22  C18  C15  120.28  3.000
 7HL  C11  C17  C21  120.85  3.000
 7HL  C11  C17  C20  120.27  3.000
 7HL  C21  C17  C20  118.87  3.000
 7HL  C10  C15  C19  122.30  3.000
 7HL  C10  C15  C18  118.27  3.000
 7HL  C19  C15  C18  119.40  3.000
 7HL  H36  C19  C23  118.99  3.000
 7HL  H36  C19  C15  120.76  3.000
 7HL  C23  C19  C15  120.22  3.000
 7HL  H37  C20  C24  118.94  3.000
 7HL  H37  C20  C17  119.96  3.000
 7HL  C24  C20  C17  121.09  3.000
 7HL  H38  C21  C25  118.94  3.000
 7HL  H38  C21  C17  120.29  3.000
 7HL  C25  C21  C17  120.77  3.000
 7HL  H39  C22  C26  120.09  3.000
 7HL  H39  C22  C18  119.82  3.000
 7HL  C26  C22  C18  120.09  3.000
 7HL  H40  C23  C26  120.18  3.000
 7HL  H40  C23  C19  119.73  3.000
 7HL  C26  C23  C19  120.09  3.000
 7HL  H41  C24  C27  120.74  3.000
 7HL  H41  C24  C20  120.32  3.000
 7HL  C27  C24  C20  118.93  3.000
 7HL  H31  C11  H32  107.56  3.000
 7HL  H31  C11  O6   109.99  3.000
 7HL  H32  C11  O6   110.99  3.000
 7HL  H31  C11  C17  110.44  3.000
 7HL  H32  C11  C17  109.98  3.000
 7HL  O6   C11  C17  107.90  3.000
 7HL  H33  C12  C8   119.98  3.000
 7HL  H33  C12  C7   119.33  3.000
 7HL  C8   C12  C7   120.68  3.000
 7HL  C25  C27  CL1  119.40  3.000
 7HL  C25  C27  C24  121.10  3.000
 7HL  CL1  C27  C24  119.50  3.000
 7HL  N5   C2   C4   122.67  3.000
 7HL  C4   C2   C3   119.50  3.000
 7HL  N5   C2   C3   117.83  3.000
 7HL  C7   C3   O6   124.36  3.000
 7HL  C7   C3   C2   119.88  3.000
 7HL  O6   C3   C2   115.75  3.000
 7HL  C9   C4   C8   119.64  3.000
 7HL  C8   C4   C2   119.93  3.000
 7HL  C9   C4   C2   120.40  3.000
 7HL  H28  N5   C10  118.60  3.000
 7HL  H28  N5   C2   117.13  3.000
 7HL  C10  N5   C2   121.95  3.000
 7HL  C3   O6   C11  119.17  3.000
 7HL  H29  C7   C3   121.00  3.000
 7HL  H29  C7   C12  118.98  3.000
 7HL  C3   C7   C12  120.01  3.000
 7HL  H30  C8   C4   120.44  3.000
 7HL  H30  C8   C12  119.59  3.000
 7HL  C4   C8   C12  119.97  3.000
 7HL  O14  C9   O13  122.88  3.000
 7HL  O14  C9   C4   124.61  3.000
 7HL  O13  C9   C4   112.50  3.000
 7HL  O16  C10  N5   122.76  3.000
 7HL  O16  C10  C15  121.86  3.000
 7HL  N5   C10  C15  115.38  3.000
 7HL  H34  O13  C9   109.86  3.000
 7HL  H42  C25  C27  120.52  3.000
 7HL  H42  C25  C21  120.25  3.000
 7HL  C27  C25  C21  119.23  3.000
 7HL  H43  C26  C23  120.04  3.000
 7HL  H43  C26  C22  120.05  3.000
 7HL  C23  C26  C22  119.91  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
 7HL  CONST_01  C23  C26  C22  C18     0.00   0.0  0
 7HL  CONST_02  C23  C19  C15  C18     0.00   0.0  0
 7HL  CONST_03  C27  C24  C20  C17     0.00   0.0  0
 7HL  CONST_04  C27  C25  C21  C17     0.00   0.0  0
 7HL  CONST_05  C26  C23  C19  C15     0.00   0.0  0
 7HL  CONST_06  C26  C22  C18  C15     0.00   0.0  0
 7HL  CONST_07  C22  C26  C23  C19     0.00   0.0  0
 7HL  CONST_08  C22  C18  C15  C19     0.00   0.0  0
 7HL  CONST_09  C25  C27  C24  C20     0.00   0.0  0
 7HL  CONST_10  C25  C21  C17  C20     0.00   0.0  0
 7HL  CONST_11  C24  C27  C25  C21     0.00   0.0  0
 7HL  CONST_12  C24  C20  C17  C21     0.00   0.0  0
 7HL  CONST_13  C2   C4   C8   C12     0.00   0.0  0
 7HL  CONST_14  C2   C3   C7   C12     0.00   0.0  0
 7HL  CONST_15  C8   C4   C2   C3      0.00   0.0  0
 7HL  CONST_16  C8   C12  C7   C3      0.00   0.0  0
 7HL  CONST_17  C7   C3   C2   C4      0.00   0.0  0
 7HL  CONST_18  C7   C12  C8   C4      0.00   0.0  0
 7HL  CONST_19  CL1  C27  C24  C20   180.00   0.0  0
 7HL  CONST_20  CL1  C27  C25  C21   180.00   0.0  0
 7HL  CONST_21  C10  C15  C18  C22   180.00   0.0  0
 7HL  CONST_22  C10  C15  C19  C23   180.00   0.0  0
 7HL  CONST_23  C11  C17  C20  C24   180.00   0.0  0
 7HL  CONST_24  C25  C21  C17  C11   180.00   0.0  0
 7HL  CONST_25  C9   C4   C8   C12   180.00   0.0  0
 7HL  CONST_26  O6   C3   C7   C12   180.00   0.0  0
 7HL  CONST_27  C9   C4   C2   C3    180.00   0.0  0
 7HL  CONST_28  O6   C3   C2   C4    180.00   0.0  0
 7HL  CONST_29  C8   C4   C2   N5    180.00   0.0  0
 7HL  CONST_30  C7   C3   C2   N5    180.00   0.0  0
 7HL  CONST_31  H43  C26  C22  C18   180.00   0.0  0
 7HL  CONST_32  H36  C19  C15  C18   180.00   0.0  0
 7HL  CONST_33  H41  C24  C20  C17   180.00   0.0  0
 7HL  CONST_34  H42  C25  C21  C17   180.00   0.0  0
 7HL  CONST_35  H40  C23  C19  C15   180.00   0.0  0
 7HL  CONST_36  H39  C22  C18  C15   180.00   0.0  0
 7HL  CONST_37  H35  C18  C15  C19   180.00   0.0  0
 7HL  CONST_38  H38  C21  C17  C20   180.00   0.0  0
 7HL  CONST_39  H37  C20  C17  C21   180.00   0.0  0
 7HL  CONST_40  H30  C8   C4   C2    180.00   0.0  0
 7HL  CONST_41  H29  C7   C3   C2    180.00   0.0  0
 7HL  CONST_42  H33  C12  C7   C3    180.00   0.0  0
 7HL  CONST_43  C2   N5   C10  C15   180.00   0.0  0
 7HL  CONST_47  O16  C10  N5   C2      0.00   0.0  0
 7HL  CONST_48  H34  O13  C9   C4    180.00   0.0  0
 7HL  Var_01    N5   C10  C15  C18   155.37  30.0  2
 7HL  Var_02    O6   C11  C17  C20  -129.57  30.0  2
 7HL  Var_03    C2   C3   O6   C11   170.59  30.0  2
 7HL  Var_04    O13  C9   C4   C2   -157.69  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
 7HL  plan-1  C17  0.020
 7HL  plan-1  C20  0.020
 7HL  plan-1  C21  0.020
 7HL  plan-1  C24  0.020
 7HL  plan-1  C11  0.020
 7HL  plan-1  C27  0.020
 7HL  plan-1  CL1  0.020
 7HL  plan-1  C25  0.020
 7HL  plan-1  H37  0.020
 7HL  plan-1  H38  0.020
 7HL  plan-1  H41  0.020
 7HL  plan-1  H42  0.020
 7HL  plan-2  C12  0.020
 7HL  plan-2  C2   0.020
 7HL  plan-2  C3   0.020
 7HL  plan-2  C4   0.020
 7HL  plan-2  N5   0.020
 7HL  plan-2  O6   0.020
 7HL  plan-2  C7   0.020
 7HL  plan-2  C8   0.020
 7HL  plan-2  C9   0.020
 7HL  plan-2  H33  0.020
 7HL  plan-2  H29  0.020
 7HL  plan-2  H30  0.020
 7HL  plan-3  C18  0.020
 7HL  plan-3  C15  0.020
 7HL  plan-3  C19  0.020
 7HL  plan-3  C22  0.020
 7HL  plan-3  C23  0.020
 7HL  plan-3  C10  0.020
 7HL  plan-3  C26  0.020
 7HL  plan-3  H35  0.020
 7HL  plan-3  H36  0.020
 7HL  plan-3  H39  0.020
 7HL  plan-3  H40  0.020
 7HL  plan-3  H43  0.020
 7HL  plan-4  C15  0.020
 7HL  plan-4  C2   0.020
 7HL  plan-4  N5   0.020
 7HL  plan-4  C10  0.020
 7HL  plan-4  O16  0.020
 7HL  plan-4  H28  0.020
 7HL  plan-5  C4   0.020
 7HL  plan-5  C9   0.020
 7HL  plan-5  O13  0.020
 7HL  plan-5  O14  0.020
 7HL  plan-5  H34  0.020

