# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:05:50 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[(phenylmethyl)carbamoylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1NC(=O)NCc2ccccc2
#
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
 M7O  M7O  '2-[(phenylmethyl)carbamoylamino]benzoic acid'  ligand  33  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M7O
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
 M7O  C3   C  CH2    0  -0.432  -2.6149   0.9371  -1.8077
 M7O  C11  C  CR16   0  -0.200  -5.0091  -0.4976   1.4678
 M7O  C13  C  CR16   0  -0.240  -4.4891   0.7892   1.5003
 M7O  C15  C  CR16   0  -0.293  -3.7276   1.2611   0.4386
 M7O  C17  C  C      0   0.700  -0.3640   0.9480  -0.8559
 M7O  C21  C  CR6    0   0.345   1.9038   0.4290   0.0199
 M7O  C22  C  CR6    0  -0.301   2.9517  -0.5179  -0.0677
 M7O  C23  C  CR16   0  -0.287   4.1150  -0.2935   0.6663
 M7O  C25  C  CR16   0  -0.251   4.2769   0.8163   1.4752
 M7O  C27  C  CR16   0  -0.254   3.2410   1.7362   1.5560
 M7O  C29  C  CR16   0  -0.327   2.0696   1.5512   0.8428
 M7O  N1   N  NH1    0  -0.626  -1.2595   0.4322  -1.7423
 M7O  C6   C  CR6    0   0.161  -3.4779   0.4552  -0.6688
 M7O  C7   C  CR16   0  -0.315  -4.0118  -0.8317  -0.6949
 M7O  C9   C  CR16   0  -0.277  -4.7702  -1.3072   0.3648
 M7O  O18  O  O      0  -0.455  -0.5616   2.0126  -0.2817
 M7O  N19  N  NH1    0  -0.801   0.7543   0.1782  -0.7148
 M7O  C31  C  C      0   0.416   2.8885  -1.7776  -0.9189
 M7O  O32  O  OC    -1  -0.404   3.8786  -2.5134  -0.8985
 M7O  O33  O  O      0  -0.715   1.8440  -1.9982  -1.5836
 M7O  H1   H  HCH2   0   0.260  -2.5849   2.0254  -1.8327
 M7O  H2   H  HCH2   0   0.305  -3.0296   0.6102  -2.7617
 M7O  H3   H  HCR6   0   0.242  -5.6025  -0.8640   2.2953
 M7O  H4   H  HCR6   0   0.221  -4.6760   1.4282   2.3538
 M7O  H5   H  HCR6   0   0.249  -3.3262   2.2656   0.4700
 M7O  H6   H  HCR6   0   0.241   4.9125  -1.0189   0.5921
 M7O  H7   H  HCR6   0   0.242   5.1911   0.9627   2.0348
 M7O  H8   H  HCR6   0   0.227   3.3396   2.6132   2.1832
 M7O  H9   H  HCR6   0   0.256   1.2808   2.2784   0.9290
 M7O  H10  H  HNH1   0   0.422  -1.1215  -0.5078  -2.0744
 M7O  H11  H  HCR6   0   0.275  -3.8365  -1.4673  -1.5552
 M7O  H12  H  HCR6   0   0.238  -5.1786  -2.3089   0.3303
 M7O  H13  H  HNH1   0   0.378   0.8554  -0.7050  -1.2434

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
 M7O  C25  C23  aromatic  1.383  0.020  1.383
 M7O  C25  C27  aromatic  1.388  0.020  1.388
 M7O  C23  C22  aromatic  1.394  0.020  1.394
 M7O  C27  C29  aromatic  1.384  0.020  1.384
 M7O  O33  C31  deloc     1.258  0.020  1.258
 M7O  C22  C31  single    1.522  0.020  1.522
 M7O  C22  C21  aromatic  1.415  0.020  1.415
 M7O  C29  C21  aromatic  1.401  0.020  1.401
 M7O  C31  O32  deloc     1.234  0.020  1.234
 M7O  C21  N19  single    1.387  0.020  1.387
 M7O  N19  C17  single    1.365  0.020  1.365
 M7O  O18  C17  double    1.226  0.020  1.226
 M7O  C17  N1   single    1.362  0.020  1.362
 M7O  N1   C3   single    1.448  0.020  1.448
 M7O  C3   C6   single    1.508  0.020  1.508
 M7O  C15  C6   aromatic  1.392  0.020  1.392
 M7O  C15  C13  aromatic  1.389  0.020  1.389
 M7O  C6   C7   aromatic  1.393  0.020  1.393
 M7O  C13  C11  aromatic  1.388  0.020  1.388
 M7O  C7   C9   aromatic  1.387  0.020  1.387
 M7O  C11  C9   aromatic  1.389  0.020  1.389
 M7O  C3   H1   single    0.970  0.020  1.090
 M7O  C3   H2   single    0.970  0.020  1.090
 M7O  C11  H3   single    0.930  0.020  1.080
 M7O  C13  H4   single    0.930  0.020  1.080
 M7O  C15  H5   single    0.930  0.020  1.080
 M7O  C23  H6   single    0.930  0.020  1.080
 M7O  C25  H7   single    0.930  0.020  1.080
 M7O  C27  H8   single    0.930  0.020  1.080
 M7O  C29  H9   single    0.930  0.020  1.080
 M7O  N1   H10  single    0.890  0.020  1.040
 M7O  C7   H11  single    0.930  0.020  1.080
 M7O  C9   H12  single    0.930  0.020  1.080
 M7O  N19  H13  single    0.860  0.020  1.020

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
 M7O  H2   C3   H1   106.85  3.000
 M7O  H2   C3   C6   110.32  3.000
 M7O  H1   C3   C6   110.63  3.000
 M7O  H2   C3   N1   106.92  3.000
 M7O  H1   C3   N1   108.89  3.000
 M7O  C6   C3   N1   112.97  3.000
 M7O  H3   C11  C9   120.28  3.000
 M7O  H3   C11  C13  120.09  3.000
 M7O  C9   C11  C13  119.63  3.000
 M7O  H4   C13  C15  119.78  3.000
 M7O  H4   C13  C11  120.06  3.000
 M7O  C15  C13  C11  120.16  3.000
 M7O  H5   C15  C6   119.59  3.000
 M7O  H5   C15  C13  119.77  3.000
 M7O  C6   C15  C13  120.64  3.000
 M7O  N19  C17  O18  125.00  3.000
 M7O  O18  C17  N1   121.87  3.000
 M7O  N19  C17  N1   113.11  3.000
 M7O  N19  C21  C29  123.63  3.000
 M7O  N19  C21  C22  117.38  3.000
 M7O  C29  C21  C22  118.98  3.000
 M7O  C31  C22  C23  117.56  3.000
 M7O  C31  C22  C21  123.90  3.000
 M7O  C23  C22  C21  118.54  3.000
 M7O  H6   C23  C25  119.50  3.000
 M7O  H6   C23  C22  118.15  3.000
 M7O  C25  C23  C22  122.35  3.000
 M7O  H7   C25  C27  120.73  3.000
 M7O  H7   C25  C23  120.67  3.000
 M7O  C27  C25  C23  118.60  3.000
 M7O  H8   C27  C29  118.95  3.000
 M7O  H8   C27  C25  120.18  3.000
 M7O  C29  C27  C25  120.87  3.000
 M7O  H9   C29  C27  119.25  3.000
 M7O  H9   C29  C21  120.09  3.000
 M7O  C27  C29  C21  120.66  3.000
 M7O  H10  N1   C17  118.58  3.000
 M7O  H10  N1   C3   116.05  3.000
 M7O  C17  N1   C3   120.87  3.000
 M7O  C7   C6   C15  118.74  3.000
 M7O  C7   C6   C3   120.01  3.000
 M7O  C15  C6   C3   121.23  3.000
 M7O  H11  C7   C9   119.58  3.000
 M7O  H11  C7   C6   119.64  3.000
 M7O  C9   C7   C6   120.78  3.000
 M7O  H12  C9   C7   119.95  3.000
 M7O  H12  C9   C11  119.99  3.000
 M7O  C7   C9   C11  120.05  3.000
 M7O  H13  N19  C21  110.13  3.000
 M7O  H13  N19  C17  120.59  3.000
 M7O  C21  N19  C17  129.18  3.000
 M7O  O33  C31  O32  124.79  3.000
 M7O  O32  C31  C22  116.82  3.000
 M7O  O33  C31  C22  118.39  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
 M7O  CONST_01  C6   C15  C13  C11    0.00   0.0  0
 M7O  CONST_02  C6   C7   C9   C11    0.00   0.0  0
 M7O  CONST_03  C7   C6   C15  C13    0.00   0.0  0
 M7O  CONST_04  C7   C9   C11  C13    0.00   0.0  0
 M7O  CONST_05  C9   C7   C6   C15    0.00   0.0  0
 M7O  CONST_06  C9   C11  C13  C15    0.00   0.0  0
 M7O  CONST_07  C25  C23  C22  C21    0.00   0.0  0
 M7O  CONST_08  C25  C27  C29  C21    0.00   0.0  0
 M7O  CONST_09  C27  C25  C23  C22    0.00   0.0  0
 M7O  CONST_10  C27  C29  C21  C22    0.00   0.0  0
 M7O  CONST_11  C29  C27  C25  C23    0.00   0.0  0
 M7O  CONST_12  C29  C21  C22  C23    0.00   0.0  0
 M7O  CONST_13  C13  C15  C6   C3   180.00   0.0  0
 M7O  CONST_14  C9   C7   C6   C3   180.00   0.0  0
 M7O  CONST_15  N19  C21  C22  C23  180.00   0.0  0
 M7O  CONST_16  C31  C22  C23  C25  180.00   0.0  0
 M7O  CONST_17  N19  C21  C29  C27  180.00   0.0  0
 M7O  CONST_18  C31  C22  C21  C29  180.00   0.0  0
 M7O  CONST_19  H5   C15  C13  C11  180.00   0.0  0
 M7O  CONST_20  H11  C7   C9   C11  180.00   0.0  0
 M7O  CONST_21  H12  C9   C11  C13  180.00   0.0  0
 M7O  CONST_22  H3   C11  C13  C15  180.00   0.0  0
 M7O  CONST_23  H6   C23  C22  C21  180.00   0.0  0
 M7O  CONST_24  H8   C27  C29  C21  180.00   0.0  0
 M7O  CONST_25  H7   C25  C23  C22  180.00   0.0  0
 M7O  CONST_26  H9   C29  C21  C22  180.00   0.0  0
 M7O  CONST_27  H4   C13  C15  C6   180.00   0.0  0
 M7O  CONST_28  C22  C21  N19  C17  180.00   0.0  0
 M7O  CONST_29  C29  C21  N19  C17    0.00   0.0  0
 M7O  CONST_30  H13  N19  C21  C22    0.00   0.0  0
 M7O  CONST_31  O18  C17  N19  C21    0.00   0.0  0
 M7O  CONST_32  N1   C17  N19  C21  180.00   0.0  0
 M7O  CONST_34  N19  C17  N1   C3   180.00   0.0  0
 M7O  CONST_35  H10  N1   C17  O18  180.00   0.0  0
 M7O  Var_01    N1   C3   C6   C15   99.61  30.0  2
 M7O  Var_02    O33  C31  C22  C21   -0.21  30.0  2
 M7O  Var_03    C6   C3   N1   C17  -75.76  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
 M7O  plan-1  C3   0.020
 M7O  plan-1  C11  0.020
 M7O  plan-1  C13  0.020
 M7O  plan-1  C15  0.020
 M7O  plan-1  C6   0.020
 M7O  plan-1  C7   0.020
 M7O  plan-1  C9   0.020
 M7O  plan-1  H3   0.020
 M7O  plan-1  H4   0.020
 M7O  plan-1  H5   0.020
 M7O  plan-1  H11  0.020
 M7O  plan-1  H12  0.020
 M7O  plan-2  C21  0.020
 M7O  plan-2  C22  0.020
 M7O  plan-2  C23  0.020
 M7O  plan-2  C25  0.020
 M7O  plan-2  C27  0.020
 M7O  plan-2  C29  0.020
 M7O  plan-2  N19  0.020
 M7O  plan-2  C31  0.020
 M7O  plan-2  H6   0.020
 M7O  plan-2  H7   0.020
 M7O  plan-2  H8   0.020
 M7O  plan-2  H9   0.020
 M7O  plan-3  C3   0.020
 M7O  plan-3  C17  0.020
 M7O  plan-3  C21  0.020
 M7O  plan-3  N1   0.020
 M7O  plan-3  O18  0.020
 M7O  plan-3  N19  0.020
 M7O  plan-3  H10  0.020
 M7O  plan-3  H13  0.020
 M7O  plan-4  C22  0.020
 M7O  plan-4  C31  0.020
 M7O  plan-4  O32  0.020
 M7O  plan-4  O33  0.020

