# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:53:42 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)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
 7HH  7HH  N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine  ligand  50  31  .  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_7HH
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
 7HH  N14  N   NH1   0  -0.666  -5.4424   1.1840   0.0571
 7HH  C16  C   C     0   0.520  -7.5142   2.3408   0.4856
 7HH  C15  C   CH2   0  -0.369  -6.8717   1.0479   0.0526
 7HH  C20  C   CH2   0  -0.262   1.5559   2.1708  -0.1045
 7HH  C21  C   CR6   0   0.106   3.0278   1.9244   0.0246
 7HH  C22  C   CR16  0  -0.286   3.5317   1.2538   1.1367
 7HH  C23  C   CR16  0  -0.195   4.8885   1.0065   1.2624
 7HH  C24  C   CR6   0  -0.050   5.7485   1.4414   0.2636
 7HH  C12  C   C     0   0.550  -4.6398   0.1739  -0.3182
 7HH  C27  C   CR16  0  -0.266   0.9023  -4.9872   0.3138
 7HH  CL1  CL  CL    0  -0.126   7.4481   1.1386   0.4157
 7HH  C2   C   CR6   0  -0.043  -3.1742   0.4441  -0.2730
 7HH  C3   C   CR16  0  -0.329  -2.3191  -0.6516  -0.1454
 7HH  C4   C   CR6   0   0.296  -0.9472  -0.4754  -0.1047
 7HH  C5   C   CR6   0   0.350  -0.4156   0.8261  -0.2133
 7HH  C6   C   CR16  0  -0.366  -1.2651   1.9134  -0.3438
 7HH  C7   C   CR16  0  -0.295  -2.6392   1.7202  -0.3757
 7HH  N8   N   NH1   0  -0.744  -0.0211  -1.5083   0.0694
 7HH  C9   C   C     0   0.518  -0.1638  -2.8219  -0.2333
 7HH  C10  C   CR6   0  -0.032   1.0650  -3.6455  -0.0249
 7HH  O11  O   O     0  -0.459  -1.2028  -3.3184  -0.6317
 7HH  O13  O   O     0  -0.490  -5.0825  -0.9103  -0.6746
 7HH  O17  O   OH1   0  -0.584  -8.8316   2.2446   0.4714
 7HH  O18  O   O     0  -0.434  -6.9061   3.3291   0.8089
 7HH  O19  O   O2    0  -0.474   0.9246   0.8982  -0.1821
 7HH  C25  C   CR16  0  -0.195   5.2733   2.1132  -0.8496
 7HH  C26  C   CR16  0  -0.309   3.9088   2.3450  -0.9627
 7HH  C28  C   CR16  0  -0.241   2.0087  -5.7981   0.5115
 7HH  C29  C   CR16  0  -0.249   3.2885  -5.2820   0.3511
 7HH  C30  C   CR16  0  -0.239   3.4575  -3.9521  -0.0085
 7HH  C31  C   CR16  0  -0.292   2.3517  -3.1348  -0.1925
 7HH  H36  H   HNH1  0   0.407  -5.0579   2.0154   0.4770
 7HH  H37  H   HCH2  0   0.293  -7.2423   0.7873  -0.9429
 7HH  H38  H   HCH2  0   0.290  -7.2073   0.2526   0.7265
 7HH  H41  H   HCH2  0   0.256   1.1740   2.7199   0.7623
 7HH  H40  H   HCH2  0   0.256   1.3426   2.7615  -1.0000
 7HH  H42  H   HCR6  0   0.266   2.8648   0.9213   1.9227
 7HH  H43  H   HCR6  0   0.282   5.2710   0.4871   2.1302
 7HH  H46  H   HCR6  0   0.264  -0.0926  -5.3944   0.4366
 7HH  H32  H   HCR6  0   0.278  -2.7379  -1.6410  -0.0576
 7HH  H33  H   HCR6  0   0.294  -0.8737   2.9166  -0.4430
 7HH  H34  H   HCR6  0   0.262  -3.2710   2.5880  -0.5136
 7HH  H35  H   HNH1  0   0.413   0.8692  -1.2174   0.4418
 7HH  H39  H   HOH1  0   0.490  -9.2344   3.0752   0.7667
 7HH  H44  H   HCR6  0   0.282   5.9498   2.4485  -1.6237
 7HH  H45  H   HCR6  0   0.268   3.5343   2.8597  -1.8388
 7HH  H47  H   HCR6  0   0.266   1.8714  -6.8350   0.7882
 7HH  H48  H   HCR6  0   0.267   4.1521  -5.9165   0.5009
 7HH  H49  H   HCR6  0   0.267   4.4510  -3.5494  -0.1531
 7HH  H50  H   HCR6  0   0.252   2.5127  -2.1085  -0.5010

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
 7HH  C29  C30  aromatic  1.388  0.020  1.388
 7HH  C29  C28  aromatic  1.389  0.020  1.389
 7HH  C30  C31  aromatic  1.387  0.020  1.387
 7HH  C28  C27  aromatic  1.386  0.020  1.386
 7HH  C31  C10  aromatic  1.394  0.020  1.394
 7HH  C27  C10  aromatic  1.393  0.020  1.393
 7HH  CL1  C24  single    1.733  0.020  1.733
 7HH  C10  C9   single    1.494  0.020  1.494
 7HH  C23  C24  aromatic  1.388  0.020  1.388
 7HH  C23  C22  aromatic  1.385  0.020  1.385
 7HH  C24  C25  aromatic  1.384  0.020  1.384
 7HH  C9   N8   single    1.356  0.020  1.356
 7HH  C9   O11  double    1.219  0.020  1.219
 7HH  C22  C21  aromatic  1.393  0.020  1.393
 7HH  N8   C4   single    1.398  0.020  1.398
 7HH  C25  C26  aromatic  1.389  0.020  1.389
 7HH  C21  C26  aromatic  1.389  0.020  1.389
 7HH  C21  C20  single    1.498  0.020  1.498
 7HH  O19  C5   single    1.342  0.020  1.342
 7HH  O19  C20  single    1.423  0.020  1.423
 7HH  C4   C3   aromatic  1.384  0.020  1.384
 7HH  C4   C5   aromatic  1.410  0.020  1.410
 7HH  C3   C2   aromatic  1.396  0.020  1.396
 7HH  C5   C6   aromatic  1.386  0.020  1.386
 7HH  C2   C7   aromatic  1.387  0.020  1.387
 7HH  C2   C12  single    1.491  0.020  1.491
 7HH  C6   C7   aromatic  1.388  0.020  1.388
 7HH  O13  C12  double    1.224  0.020  1.224
 7HH  C12  N14  single    1.344  0.020  1.344
 7HH  N14  C15  single    1.436  0.020  1.436
 7HH  C15  C16  single    1.507  0.020  1.507
 7HH  C16  O17  single    1.321  0.020  1.321
 7HH  C16  O18  double    1.205  0.020  1.205
 7HH  N14  H36  single    0.860  0.020  1.020
 7HH  C15  H37  single    0.970  0.020  1.090
 7HH  C15  H38  single    0.970  0.020  1.090
 7HH  C20  H41  single    0.970  0.020  1.090
 7HH  C20  H40  single    0.970  0.020  1.090
 7HH  C22  H42  single    0.930  0.020  1.080
 7HH  C23  H43  single    0.930  0.020  1.080
 7HH  C27  H46  single    0.930  0.020  1.080
 7HH  C3   H32  single    0.930  0.020  1.080
 7HH  C6   H33  single    0.930  0.020  1.080
 7HH  C7   H34  single    0.930  0.020  1.080
 7HH  N8   H35  single    0.860  0.020  1.020
 7HH  O17  H39  single    0.850  0.020  0.980
 7HH  C25  H44  single    0.930  0.020  1.080
 7HH  C26  H45  single    0.930  0.020  1.080
 7HH  C28  H47  single    0.930  0.020  1.080
 7HH  C29  H48  single    0.930  0.020  1.080
 7HH  C30  H49  single    0.930  0.020  1.080
 7HH  C31  H50  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
 7HH  H36  N14  C12  120.57  3.000
 7HH  H36  N14  C15  117.35  3.000
 7HH  C12  N14  C15  121.50  3.000
 7HH  O18  C16  O17  124.47  3.000
 7HH  O18  C16  C15  124.45  3.000
 7HH  O17  C16  C15  111.07  3.000
 7HH  H38  C15  H37  106.45  3.000
 7HH  H38  C15  C16  108.39  3.000
 7HH  H37  C15  C16  108.75  3.000
 7HH  H38  C15  N14  111.84  3.000
 7HH  H37  C15  N14  111.27  3.000
 7HH  C16  C15  N14  110.00  3.000
 7HH  H40  C20  H41  108.01  3.000
 7HH  H40  C20  O19  110.60  3.000
 7HH  H41  C20  O19  109.70  3.000
 7HH  H40  C20  C21  110.55  3.000
 7HH  H41  C20  C21  110.91  3.000
 7HH  O19  C20  C21  107.07  3.000
 7HH  C26  C21  C22  118.95  3.000
 7HH  C26  C21  C20  120.82  3.000
 7HH  C22  C21  C20  120.23  3.000
 7HH  H42  C22  C23  118.86  3.000
 7HH  H42  C22  C21  120.29  3.000
 7HH  C23  C22  C21  120.85  3.000
 7HH  H43  C23  C24  120.59  3.000
 7HH  H43  C23  C22  120.35  3.000
 7HH  C24  C23  C22  119.07  3.000
 7HH  C25  C24  CL1  119.48  3.000
 7HH  C25  C24  C23  121.20  3.000
 7HH  CL1  C24  C23  119.33  3.000
 7HH  O13  C12  C2   121.66  3.000
 7HH  O13  C12  N14  122.08  3.000
 7HH  C2   C12  N14  116.26  3.000
 7HH  H46  C27  C28  119.84  3.000
 7HH  H46  C27  C10  119.83  3.000
 7HH  C28  C27  C10  120.32  3.000
 7HH  C7   C2   C3   119.50  3.000
 7HH  C7   C2   C12  122.92  3.000
 7HH  C3   C2   C12  117.56  3.000
 7HH  H32  C3   C4   119.98  3.000
 7HH  H32  C3   C2   119.33  3.000
 7HH  C4   C3   C2   120.68  3.000
 7HH  N8   C4   C5   116.22  3.000
 7HH  C5   C4   C3   119.28  3.000
 7HH  N8   C4   C3   124.49  3.000
 7HH  O19  C5   C6   124.89  3.000
 7HH  C6   C5   C4   120.02  3.000
 7HH  O19  C5   C4   115.10  3.000
 7HH  H33  C6   C7   119.03  3.000
 7HH  H33  C6   C5   120.97  3.000
 7HH  C7   C6   C5   119.99  3.000
 7HH  H34  C7   C6   117.99  3.000
 7HH  H34  C7   C2   121.45  3.000
 7HH  C6   C7   C2   120.53  3.000
 7HH  H35  N8   C9   117.08  3.000
 7HH  H35  N8   C4   114.70  3.000
 7HH  C9   N8   C4   128.20  3.000
 7HH  O11  C9   C10  121.49  3.000
 7HH  O11  C9   N8   123.89  3.000
 7HH  C10  C9   N8   114.62  3.000
 7HH  C31  C10  C9   122.71  3.000
 7HH  C9   C10  C27  117.95  3.000
 7HH  C31  C10  C27  119.32  3.000
 7HH  H39  O17  C16  110.41  3.000
 7HH  C5   O19  C20  119.49  3.000
 7HH  H44  C25  C26  120.31  3.000
 7HH  H44  C25  C24  120.75  3.000
 7HH  C26  C25  C24  118.94  3.000
 7HH  H45  C26  C25  119.02  3.000
 7HH  H45  C26  C21  119.99  3.000
 7HH  C25  C26  C21  121.00  3.000
 7HH  H47  C28  C29  120.16  3.000
 7HH  H47  C28  C27  119.73  3.000
 7HH  C29  C28  C27  120.11  3.000
 7HH  H48  C29  C30  120.04  3.000
 7HH  H48  C29  C28  120.10  3.000
 7HH  C30  C29  C28  119.86  3.000
 7HH  H49  C30  C31  119.67  3.000
 7HH  H49  C30  C29  120.21  3.000
 7HH  C31  C30  C29  120.12  3.000
 7HH  H50  C31  C30  118.51  3.000
 7HH  H50  C31  C10  121.20  3.000
 7HH  C30  C31  C10  120.25  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
 7HH  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 7HH  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 7HH  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 7HH  CONST_04  C25  C26  C21  C22     0.00   0.0  0
 7HH  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 7HH  CONST_06  C26  C21  C22  C23     0.00   0.0  0
 7HH  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 7HH  CONST_08  C30  C31  C10  C27     0.00   0.0  0
 7HH  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 7HH  CONST_10  C5   C6   C7   C2      0.00   0.0  0
 7HH  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 7HH  CONST_12  C6   C7   C2   C3      0.00   0.0  0
 7HH  CONST_13  C7   C2   C3   C4      0.00   0.0  0
 7HH  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 7HH  CONST_15  C29  C30  C31  C10     0.00   0.0  0
 7HH  CONST_16  C29  C28  C27  C10     0.00   0.0  0
 7HH  CONST_17  C31  C30  C29  C28     0.00   0.0  0
 7HH  CONST_18  C31  C10  C27  C28     0.00   0.0  0
 7HH  CONST_19  C23  C22  C21  C20   180.00   0.0  0
 7HH  CONST_20  C25  C26  C21  C20   180.00   0.0  0
 7HH  CONST_21  CL1  C24  C23  C22   180.00   0.0  0
 7HH  CONST_22  C4   C3   C2   C12   180.00   0.0  0
 7HH  CONST_23  C6   C7   C2   C12   180.00   0.0  0
 7HH  CONST_24  C26  C25  C24  CL1   180.00   0.0  0
 7HH  CONST_25  N8   C4   C3   C2    180.00   0.0  0
 7HH  CONST_26  O19  C5   C4   C3    180.00   0.0  0
 7HH  CONST_27  N8   C4   C5   C6    180.00   0.0  0
 7HH  CONST_28  O19  C5   C6   C7    180.00   0.0  0
 7HH  CONST_29  C30  C31  C10  C9    180.00   0.0  0
 7HH  CONST_30  C28  C27  C10  C9    180.00   0.0  0
 7HH  CONST_31  H43  C23  C22  C21   180.00   0.0  0
 7HH  CONST_32  H44  C25  C26  C21   180.00   0.0  0
 7HH  CONST_33  H45  C26  C21  C22   180.00   0.0  0
 7HH  CONST_34  H42  C22  C23  C24   180.00   0.0  0
 7HH  CONST_35  H48  C29  C28  C27   180.00   0.0  0
 7HH  CONST_36  H50  C31  C10  C27   180.00   0.0  0
 7HH  CONST_37  H33  C6   C7   C2    180.00   0.0  0
 7HH  CONST_38  H34  C7   C2   C3    180.00   0.0  0
 7HH  CONST_39  H32  C3   C4   C5    180.00   0.0  0
 7HH  CONST_40  H49  C30  C31  C10   180.00   0.0  0
 7HH  CONST_41  H47  C28  C27  C10   180.00   0.0  0
 7HH  CONST_42  H46  C27  C28  C29   180.00   0.0  0
 7HH  CONST_43  C10  C9   N8   C4    180.00   0.0  0
 7HH  CONST_47  C2   C12  N14  C15   180.00   0.0  0
 7HH  CONST_48  O11  C9   N8   C4      0.00   0.0  0
 7HH  CONST_49  H36  N14  C12  C2      0.00   0.0  0
 7HH  CONST_50  O13  C12  N14  C15     0.00   0.0  0
 7HH  CONST_51  H39  O17  C16  C15   180.00   0.0  0
 7HH  Var_01    C3   C2   C12  N14   155.93  30.0  2
 7HH  Var_02    C4   C5   O19  C20  -171.65  30.0  2
 7HH  Var_03    O19  C20  C21  C22   -63.05  30.0  2
 7HH  Var_04    N8   C9   C10  C27   150.06  30.0  2
 7HH  Var_05    O17  C16  C15  N14   179.14  30.0  3
 7HH  Var_06    C12  N14  C15  C16  -178.63  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
 7HH  plan-1  C20  0.020
 7HH  plan-1  C21  0.020
 7HH  plan-1  C22  0.020
 7HH  plan-1  C23  0.020
 7HH  plan-1  C24  0.020
 7HH  plan-1  CL1  0.020
 7HH  plan-1  C25  0.020
 7HH  plan-1  C26  0.020
 7HH  plan-1  H42  0.020
 7HH  plan-1  H43  0.020
 7HH  plan-1  H44  0.020
 7HH  plan-1  H45  0.020
 7HH  plan-2  C12  0.020
 7HH  plan-2  C2   0.020
 7HH  plan-2  C3   0.020
 7HH  plan-2  C4   0.020
 7HH  plan-2  C5   0.020
 7HH  plan-2  C6   0.020
 7HH  plan-2  C7   0.020
 7HH  plan-2  N8   0.020
 7HH  plan-2  O19  0.020
 7HH  plan-2  H32  0.020
 7HH  plan-2  H33  0.020
 7HH  plan-2  H34  0.020
 7HH  plan-3  C27  0.020
 7HH  plan-3  C9   0.020
 7HH  plan-3  C10  0.020
 7HH  plan-3  C28  0.020
 7HH  plan-3  C29  0.020
 7HH  plan-3  C30  0.020
 7HH  plan-3  C31  0.020
 7HH  plan-3  H46  0.020
 7HH  plan-3  H47  0.020
 7HH  plan-3  H48  0.020
 7HH  plan-3  H49  0.020
 7HH  plan-3  H50  0.020
 7HH  plan-4  N14  0.020
 7HH  plan-4  C15  0.020
 7HH  plan-4  C12  0.020
 7HH  plan-4  C2   0.020
 7HH  plan-4  O13  0.020
 7HH  plan-4  H36  0.020
 7HH  plan-5  C4   0.020
 7HH  plan-5  N8   0.020
 7HH  plan-5  C9   0.020
 7HH  plan-5  C10  0.020
 7HH  plan-5  O11  0.020
 7HH  plan-5  H35  0.020
 7HH  plan-6  C16  0.020
 7HH  plan-6  C15  0.020
 7HH  plan-6  O17  0.020
 7HH  plan-6  O18  0.020
 7HH  plan-6  H39  0.020

