# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:57:13 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 3-(benzoylamino)-N-oxobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=NC(=O)c1cccc(NC(=O)c2ccccc2)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
 UV4  UV4  3-(benzoylamino)-N-oxobenzamide  ligand  29  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UV4
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
 UV4  C01   C  CR16  0  -0.285  -0.7961  -1.9147   0.5249
 UV4  C02   C  CR16  0  -0.228  -2.1311  -2.2817   0.5787
 UV4  C03   C  CR16  0  -0.270  -3.1405  -1.3723   0.3105
 UV4  C04   C  CR6   0  -0.044  -2.7934  -0.0608  -0.0187
 UV4  C05   C  C     0   0.440  -3.8090   0.9563  -0.2891
 UV4  O06   O  O     0  -0.335  -3.6237   2.0698  -0.6869
 UV4  N07   N  N     0  -0.014  -5.2197   0.4771  -0.0624
 UV4  O08   O  O     0  -0.197  -5.9492   1.3804   0.1763
 UV4  C09   C  CR16  0  -0.361  -1.4527   0.3140  -0.0841
 UV4  C10   C  CR6   0   0.422  -0.4445  -0.6027   0.1851
 UV4  N11   N  NH1   0  -0.765   0.8704  -0.1380   0.1335
 UV4  C12   C  C     0   0.532   2.0114  -0.8657  -0.0094
 UV4  O13   O  O     0  -0.454   2.0264  -2.0760  -0.1403
 UV4  C14   C  CR6   0  -0.047   3.2707  -0.0655  -0.0135
 UV4  C15   C  CR16  0  -0.263   4.3667  -0.5763  -0.7068
 UV4  C16   C  CR16  0  -0.242   5.5634   0.1215  -0.7333
 UV4  C17   C  CR16  0  -0.247   5.6836   1.3252  -0.0495
 UV4  C18   C  CR16  0  -0.240   4.6017   1.8294   0.6588
 UV4  C19   C  CR16  0  -0.293   3.3980   1.1399   0.6753
 UV4  H01   H  HCR6  0   0.293  -0.0417  -2.6496   0.7535
 UV4  H02   H  HCR6  0   0.277  -2.3845  -3.2998   0.8402
 UV4  H03   H  HCR6  0   0.276  -4.1727  -1.6865   0.3525
 UV4  H09   H  HCR6  0   0.287  -1.1955   1.3336  -0.3439
 UV4  HN11  H  HNH1  0   0.426   0.9615   0.8644   0.0643
 UV4  H15   H  HCR6  0   0.264   4.2797  -1.5154  -1.2371
 UV4  H16   H  HCR6  0   0.266   6.4040  -0.2750  -1.2872
 UV4  H17   H  HCR6  0   0.267   6.6208   1.8662  -0.0632
 UV4  H18   H  HCR6  0   0.268   4.6941   2.7582   1.2055
 UV4  H19   H  HCR6  0   0.267   2.5759   1.5413   1.2550

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
 UV4  C01  C02   aromatic  1.386  0.020  1.386
 UV4  C01  C10   aromatic  1.400  0.020  1.400
 UV4  C02  C03   aromatic  1.385  0.020  1.385
 UV4  C03  C04   aromatic  1.396  0.020  1.396
 UV4  C04  C05   single    1.463  0.020  1.463
 UV4  C04  C09   aromatic  1.394  0.020  1.394
 UV4  C05  O06   double    1.197  0.020  1.197
 UV4  C05  N07   single    1.507  0.020  1.507
 UV4  N07  O08   double    1.185  0.020  1.185
 UV4  C09  C10   aromatic  1.389  0.020  1.389
 UV4  C10  N11   single    1.395  0.020  1.395
 UV4  N11  C12   single    1.361  0.020  1.361
 UV4  C12  O13   double    1.217  0.020  1.217
 UV4  C12  C14   single    1.492  0.020  1.492
 UV4  C14  C15   aromatic  1.394  0.020  1.394
 UV4  C14  C19   aromatic  1.394  0.020  1.394
 UV4  C15  C16   aromatic  1.386  0.020  1.386
 UV4  C16  C17   aromatic  1.390  0.020  1.390
 UV4  C17  C18   aromatic  1.388  0.020  1.388
 UV4  C18  C19   aromatic  1.387  0.020  1.387
 UV4  C01  H01   single    0.930  0.020  1.080
 UV4  C02  H02   single    0.930  0.020  1.080
 UV4  C03  H03   single    0.930  0.020  1.080
 UV4  C09  H09   single    0.930  0.020  1.080
 UV4  N11  HN11  single    0.860  0.020  1.020
 UV4  C15  H15   single    0.930  0.020  1.080
 UV4  C16  H16   single    0.930  0.020  1.080
 UV4  C17  H17   single    0.930  0.020  1.080
 UV4  C18  H18   single    0.930  0.020  1.080
 UV4  C19  H19   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
 UV4  H01   C01  C10  120.97  3.000
 UV4  H01   C01  C02  119.06  3.000
 UV4  C10   C01  C02  119.97  3.000
 UV4  H02   C02  C03  119.63  3.000
 UV4  H02   C02  C01  118.98  3.000
 UV4  C03   C02  C01  121.39  3.000
 UV4  H03   C03  C04  121.35  3.000
 UV4  H03   C03  C02  119.87  3.000
 UV4  C04   C03  C02  118.78  3.000
 UV4  C09   C04  C05  118.19  3.000
 UV4  C09   C04  C03  120.19  3.000
 UV4  C05   C04  C03  121.62  3.000
 UV4  N07   C05  O06  119.39  3.000
 UV4  N07   C05  C04  113.65  3.000
 UV4  O06   C05  C04  126.93  3.000
 UV4  O08   N07  C05  111.35  3.000
 UV4  H09   C09  C10  119.69  3.000
 UV4  H09   C09  C04  119.53  3.000
 UV4  C10   C09  C04  120.78  3.000
 UV4  N11   C10  C09  117.19  3.000
 UV4  N11   C10  C01  123.89  3.000
 UV4  C09   C10  C01  118.89  3.000
 UV4  HN11  N11  C12  116.64  3.000
 UV4  HN11  N11  C10  114.74  3.000
 UV4  C12   N11  C10  128.01  3.000
 UV4  C14   C12  O13  121.50  3.000
 UV4  C14   C12  N11  114.91  3.000
 UV4  O13   C12  N11  123.59  3.000
 UV4  C19   C14  C15  119.39  3.000
 UV4  C19   C14  C12  122.64  3.000
 UV4  C15   C14  C12  117.94  3.000
 UV4  H15   C15  C16  119.82  3.000
 UV4  H15   C15  C14  119.91  3.000
 UV4  C16   C15  C14  120.27  3.000
 UV4  H16   C16  C17  120.14  3.000
 UV4  H16   C16  C15  119.75  3.000
 UV4  C17   C16  C15  120.11  3.000
 UV4  H17   C17  C18  119.99  3.000
 UV4  H17   C17  C16  120.12  3.000
 UV4  C18   C17  C16  119.89  3.000
 UV4  H18   C18  C19  119.66  3.000
 UV4  H18   C18  C17  120.21  3.000
 UV4  C19   C18  C17  120.12  3.000
 UV4  H19   C19  C18  118.74  3.000
 UV4  H19   C19  C14  121.04  3.000
 UV4  C18   C19  C14  120.20  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
 UV4  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 UV4  CONST_02  C04   C09  C10  C01     0.00   0.0  0
 UV4  CONST_03  C09   C10  C01  C02     0.00   0.0  0
 UV4  CONST_04  C09   C04  C03  C02     0.00   0.0  0
 UV4  CONST_05  C10   C01  C02  C03     0.00   0.0  0
 UV4  CONST_06  C10   C09  C04  C03     0.00   0.0  0
 UV4  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 UV4  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 UV4  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 UV4  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 UV4  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 UV4  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 UV4  CONST_13  N11   C10  C01  C02   180.00   0.0  0
 UV4  CONST_14  C05   C04  C03  C02   180.00   0.0  0
 UV4  CONST_15  N11   C10  C09  C04   180.00   0.0  0
 UV4  CONST_16  C10   C09  C04  C05   180.00   0.0  0
 UV4  CONST_17  C16   C15  C14  C12   180.00   0.0  0
 UV4  CONST_18  C18   C19  C14  C12   180.00   0.0  0
 UV4  CONST_19  H03   C03  C02  C01   180.00   0.0  0
 UV4  CONST_20  H09   C09  C10  C01   180.00   0.0  0
 UV4  CONST_21  H01   C01  C02  C03   180.00   0.0  0
 UV4  CONST_22  H02   C02  C03  C04   180.00   0.0  0
 UV4  CONST_23  H16   C16  C15  C14   180.00   0.0  0
 UV4  CONST_24  H18   C18  C19  C14   180.00   0.0  0
 UV4  CONST_25  H19   C19  C14  C15   180.00   0.0  0
 UV4  CONST_26  H17   C17  C16  C15   180.00   0.0  0
 UV4  CONST_27  H15   C15  C16  C17   180.00   0.0  0
 UV4  CONST_28  C14   C12  N11  C10   180.00   0.0  0
 UV4  CONST_31  HN11  N11  C10  C01   180.00   0.0  0
 UV4  CONST_33  O13   C12  N11  C10     0.00   0.0  0
 UV4  Var_01    O06   C05  C04  C03  -173.19  30.0  2
 UV4  Var_02    C15   C14  C12  N11  -152.41  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
 UV4  plan-1  C01   0.020
 UV4  plan-1  C02   0.020
 UV4  plan-1  C03   0.020
 UV4  plan-1  C04   0.020
 UV4  plan-1  C05   0.020
 UV4  plan-1  C09   0.020
 UV4  plan-1  C10   0.020
 UV4  plan-1  N11   0.020
 UV4  plan-1  H01   0.020
 UV4  plan-1  H02   0.020
 UV4  plan-1  H03   0.020
 UV4  plan-1  H09   0.020
 UV4  plan-2  C12   0.020
 UV4  plan-2  C14   0.020
 UV4  plan-2  C15   0.020
 UV4  plan-2  C16   0.020
 UV4  plan-2  C17   0.020
 UV4  plan-2  C18   0.020
 UV4  plan-2  C19   0.020
 UV4  plan-2  H15   0.020
 UV4  plan-2  H16   0.020
 UV4  plan-2  H17   0.020
 UV4  plan-2  H18   0.020
 UV4  plan-2  H19   0.020
 UV4  plan-3  C04   0.020
 UV4  plan-3  C05   0.020
 UV4  plan-3  O06   0.020
 UV4  plan-3  N07   0.020
 UV4  plan-3  O08   0.020
 UV4  plan-4  C10   0.020
 UV4  plan-4  N11   0.020
 UV4  plan-4  C12   0.020
 UV4  plan-4  O13   0.020
 UV4  plan-4  C14   0.020
 UV4  plan-4  HN11  0.020

