# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:52:54 2021
#   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  34  20  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.390  10.0737  10.9194   7.7860
 M7O  C11  C  CR16  0  -0.267   7.1087   8.6571   9.9381
 M7O  C13  C  CR16  0  -0.241   6.7483   9.3878   8.8111
 M7O  C15  C  CR16  0  -0.296   7.7016  10.1204   8.1199
 M7O  C17  C  C     0   0.738   9.7604  10.8421   5.3471
 M7O  C21  C  CR6   0   0.367   9.6129  10.3352   2.9416
 M7O  C22  C  CR6   0  -0.139   9.2880   9.2814   2.0593
 M7O  C23  C  CR16  0  -0.265   8.8277   9.5834   0.7734
 M7O  C25  C  CR16  0  -0.258   8.6895  10.8843   0.3385
 M7O  C27  C  CR16  0  -0.245   9.0237  11.9179   1.2049
 M7O  C29  C  CR16  0  -0.290   9.4804  11.6504   2.4807
 M7O  N1   N  NH1   0  -0.667  10.3519  10.3813   6.4738
 M7O  C6   C  CR6   0   0.128   9.0305  10.1337   8.5436
 M7O  C7   C  CR16  0  -0.308   9.3811   9.3998   9.6714
 M7O  C9   C  CR16  0  -0.241   8.4275   8.6658  10.3679
 M7O  O18  O  O     0  -0.516   9.0311  11.8208   5.3205
 M7O  N19  N  NH1   0  -0.796  10.0763  10.0946   4.2297
 M7O  C31  C  C     0   0.546   9.3668   7.8325   2.3749
 M7O  O32  O  OH1   0  -0.614  10.1564   7.5388   3.4044
 M7O  O33  O  O     0  -0.432   8.7892   6.9806   1.7451
 M7O  H1   H  HCH2  0   0.270  11.0066  10.9326   8.3514
 M7O  H2   H  HCH2  0   0.268   9.7599  11.9561   7.6719
 M7O  H3   H  HCR6  0   0.256   6.3644   8.0843  10.4760
 M7O  H4   H  HCR6  0   0.255   5.7202   9.3890   8.4723
 M7O  H5   H  HCR6  0   0.252   7.4078  10.6890   7.2456
 M7O  H6   H  HCR6  0   0.269   8.5800   8.7702   0.1048
 M7O  H7   H  HCR6  0   0.263   8.3366  11.0931  -0.6619
 M7O  H8   H  HCR6  0   0.268   8.9413  12.9475   0.8817
 M7O  H9   H  HCR6  0   0.275   9.7549  12.4733   3.1215
 M7O  H10  H  HNH1  0   0.399  10.8990   9.5361   6.4379
 M7O  H11  H  HCR6  0   0.252  10.4105   9.3990  10.0104
 M7O  H12  H  HCR6  0   0.255   8.7173   8.1011  11.2447
 M7O  H13  H  HNH1  0   0.413  10.4823   9.1855   4.3875
 M7O  H14  H  HOH1  0   0.495  10.1476   6.5844   3.5757

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  1.379  0.020  1.379
 M7O  C25  C27  aromatic  1.390  0.020  1.390
 M7O  C23  C22  aromatic  1.399  0.020  1.399
 M7O  C27  C29  aromatic  1.381  0.020  1.381
 M7O  O33  C31  double    1.207  0.020  1.207
 M7O  C22  C31  single    1.485  0.020  1.485
 M7O  C22  C21  aromatic  1.412  0.020  1.412
 M7O  C29  C21  aromatic  1.400  0.020  1.400
 M7O  C31  O32  single    1.330  0.020  1.330
 M7O  C21  N19  single    1.390  0.020  1.390
 M7O  N19  C17  single    1.381  0.020  1.381
 M7O  O18  C17  double    1.221  0.020  1.221
 M7O  C17  N1   single    1.353  0.020  1.353
 M7O  N1   C3   single    1.445  0.020  1.445
 M7O  C3   C6   single    1.510  0.020  1.510
 M7O  C15  C6   aromatic  1.395  0.020  1.395
 M7O  C15  C13  aromatic  1.387  0.020  1.387
 M7O  C6   C7   aromatic  1.390  0.020  1.390
 M7O  C13  C11  aromatic  1.391  0.020  1.391
 M7O  C7   C9   aromatic  1.390  0.020  1.390
 M7O  C11  C9   aromatic  1.387  0.020  1.387
 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    0.860  0.020  1.020
 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
 M7O  O32  H14  single    0.850  0.020  0.980

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   106.81  3.000
 M7O  H2   C3   C6   110.41  3.000
 M7O  H1   C3   C6   109.70  3.000
 M7O  H2   C3   N1   108.34  3.000
 M7O  H1   C3   N1   108.09  3.000
 M7O  C6   C3   N1   113.26  3.000
 M7O  H3   C11  C9   120.21  3.000
 M7O  H3   C11  C13  120.17  3.000
 M7O  C9   C11  C13  119.62  3.000
 M7O  H4   C13  C15  119.75  3.000
 M7O  H4   C13  C11  120.03  3.000
 M7O  C15  C13  C11  120.22  3.000
 M7O  H5   C15  C6   119.90  3.000
 M7O  H5   C15  C13  119.53  3.000
 M7O  C6   C15  C13  120.57  3.000
 M7O  N19  C17  O18  123.57  3.000
 M7O  O18  C17  N1   123.52  3.000
 M7O  N19  C17  N1   112.91  3.000
 M7O  N19  C21  C29  119.95  3.000
 M7O  N19  C21  C22  121.77  3.000
 M7O  C29  C21  C22  118.26  3.000
 M7O  C31  C22  C23  115.05  3.000
 M7O  C31  C22  C21  125.67  3.000
 M7O  C23  C22  C21  119.27  3.000
 M7O  H6   C23  C25  119.45  3.000
 M7O  H6   C23  C22  118.77  3.000
 M7O  C25  C23  C22  121.78  3.000
 M7O  H7   C25  C27  120.79  3.000
 M7O  H7   C25  C23  120.45  3.000
 M7O  C27  C25  C23  118.76  3.000
 M7O  H8   C27  C29  119.03  3.000
 M7O  H8   C27  C25  120.21  3.000
 M7O  C29  C27  C25  120.76  3.000
 M7O  H9   C29  C27  119.03  3.000
 M7O  H9   C29  C21  119.81  3.000
 M7O  C27  C29  C21  121.16  3.000
 M7O  H10  N1   C17  119.56  3.000
 M7O  H10  N1   C3   116.70  3.000
 M7O  C17  N1   C3   123.02  3.000
 M7O  C7   C6   C15  118.79  3.000
 M7O  C7   C6   C3   120.49  3.000
 M7O  C15  C6   C3   120.72  3.000
 M7O  H11  C7   C9   119.63  3.000
 M7O  H11  C7   C6   119.58  3.000
 M7O  C9   C7   C6   120.80  3.000
 M7O  H12  C9   C7   119.84  3.000
 M7O  H12  C9   C11  120.15  3.000
 M7O  C7   C9   C11  120.01  3.000
 M7O  H13  N19  C21  115.81  3.000
 M7O  H13  N19  C17  116.98  3.000
 M7O  C21  N19  C17  125.45  3.000
 M7O  O33  C31  O32  122.15  3.000
 M7O  O32  C31  C22  114.29  3.000
 M7O  O33  C31  C22  123.54  3.000
 M7O  H14  O32  C31  110.41  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_31  O18  C17  N19  C21    0.00   0.0  0
 M7O  CONST_32  N1   C17  N19  C21  180.00   0.0  0
 M7O  CONST_33  H14  O32  C31  C22  180.00   0.0  0
 M7O  CONST_34  O18  C17  N1   C3     0.00   0.0  0
 M7O  CONST_35  N19  C17  N1   C3   180.00   0.0  0
 M7O  CONST_36  H10  N1   C17  O18  180.00   0.0  0
 M7O  Var_01    N1   C3   C6   C15  -67.86  30.0  2
 M7O  Var_02    O33  C31  C22  C21  161.15  30.0  2
 M7O  Var_03    C6   C3   N1   C17   95.79  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
 M7O  plan-4  H14  0.020

