# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:56:03 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-nitro-2-[(phenylacetyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-])=O
#
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
 95C  95C  4-nitro-2-[(phenylacetyl)amino]benzamide  ligand  35  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_95C
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
 95C  CAA  C  CR6    0  -0.115   2.3600  -1.3054  -0.0114
 95C  CAB  C  CR16   0  -0.279   3.6718  -0.8805   0.1715
 95C  CAC  C  CR16   0  -0.277   4.0196   0.4560   0.1317
 95C  CAD  C  CR6    0   0.288   3.0074   1.3707  -0.0941
 95C  CAE  C  CR16   0  -0.354   1.6929   0.9985  -0.3010
 95C  CAF  C  CR6    0   0.400   1.3539  -0.3544  -0.2829
 95C  CAG  C  C      0   0.536   2.0448  -2.7703   0.0453
 95C  CAN  C  C      0   0.567  -1.1013  -0.0872  -0.5098
 95C  CAO  C  CH2    0  -0.702  -2.3045  -0.9138  -0.9295
 95C  CAP  C  CR6    0   0.150  -3.5892  -0.3857  -0.3645
 95C  CAQ  C  CR16   0  -0.300  -4.2889   0.6285  -1.0115
 95C  CAR  C  CR16   0  -0.244  -5.4707   1.1244  -0.4784
 95C  CAS  C  CR16   0  -0.268  -5.9671   0.6122   0.7136
 95C  CAT  C  CR16   0  -0.241  -5.2756  -0.3996   1.3663
 95C  CAU  C  CR16   0  -0.297  -4.0942  -0.8934   0.8291
 95C  NAI  N  NH2    0  -0.791   2.7978  -3.4994   0.8705
 95C  NAJ  N  N      1   0.330   3.3375   2.7943  -0.1295
 95C  NAM  N  NH1    0  -0.772   0.0621  -0.7946  -0.5344
 95C  OAH  O  O      0  -0.492   1.1472  -3.2588  -0.6373
 95C  OAK  O  O      0  -0.369   2.4347   3.5855  -0.2531
 95C  OAL  O  O     -1  -0.369   4.5003   3.1030  -0.0308
 95C  OAV  O  O      0  -0.446  -1.1839   1.0875  -0.2155
 95C  H1   H  HCR6   0   0.288   4.4564  -1.6065   0.3343
 95C  H2   H  HCR6   0   0.303   5.0458   0.7563   0.2773
 95C  H3   H  HCR6   0   0.320   0.9389   1.7433  -0.4884
 95C  H4   H  HCH2   0   0.309  -2.3307  -0.8915  -2.0237
 95C  H5   H  HCH2   0   0.286  -2.1635  -1.9603  -0.6520
 95C  H6   H  HCR6   0   0.250  -3.9141   1.0284  -1.9461
 95C  H7   H  HCR6   0   0.255  -6.0068   1.9092  -0.9964
 95C  H8   H  HCR6   0   0.255  -6.8901   0.9962   1.1283
 95C  H9   H  HCR6   0   0.255  -5.6562  -0.8080   2.2936
 95C  H10  H  HCR6   0   0.251  -3.5610  -1.6848   1.3431
 95C  H11  H  HNH2   0   0.423   3.4410  -3.0916   1.5269
 95C  H12  H  HNH2   0   0.417   2.6291  -4.4896   0.9511
 95C  H13  H  HNH1   0   0.432   0.0056  -1.7858  -0.7454

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
 95C  CAS  CAR  aromatic  1.389  0.020  1.389
 95C  CAS  CAT  aromatic  1.389  0.020  1.389
 95C  CAR  CAQ  aromatic  1.388  0.020  1.388
 95C  CAT  CAU  aromatic  1.389  0.020  1.389
 95C  CAQ  CAP  aromatic  1.392  0.020  1.392
 95C  CAU  CAP  aromatic  1.392  0.020  1.392
 95C  CAP  CAO  single    1.500  0.020  1.500
 95C  OAV  CAN  double    1.214  0.020  1.214
 95C  CAO  CAN  single    1.519  0.020  1.519
 95C  CAN  NAM  single    1.362  0.020  1.362
 95C  OAK  NAJ  double    1.207  0.020  1.207
 95C  NAM  CAF  single    1.388  0.020  1.388
 95C  CAE  CAF  aromatic  1.395  0.020  1.395
 95C  CAE  CAD  aromatic  1.382  0.020  1.382
 95C  NAJ  OAL  single    1.207  0.020  1.207
 95C  NAJ  CAD  single    1.462  0.020  1.462
 95C  CAF  CAA  aromatic  1.411  0.020  1.411
 95C  CAD  CAC  aromatic  1.383  0.020  1.383
 95C  CAA  CAG  single    1.500  0.020  1.500
 95C  CAA  CAB  aromatic  1.391  0.020  1.391
 95C  NAI  CAG  single    1.334  0.020  1.334
 95C  CAC  CAB  aromatic  1.382  0.020  1.382
 95C  CAG  OAH  double    1.229  0.020  1.229
 95C  CAB  H1   single    0.930  0.020  1.080
 95C  CAC  H2   single    0.930  0.020  1.080
 95C  CAE  H3   single    0.930  0.020  1.080
 95C  CAO  H4   single    0.970  0.020  1.090
 95C  CAO  H5   single    0.970  0.020  1.090
 95C  CAQ  H6   single    0.930  0.020  1.080
 95C  CAR  H7   single    0.930  0.020  1.080
 95C  CAS  H8   single    0.930  0.020  1.080
 95C  CAT  H9   single    0.930  0.020  1.080
 95C  CAU  H10  single    0.930  0.020  1.080
 95C  NAI  H11  single    0.860  0.020  1.020
 95C  NAI  H12  single    0.860  0.020  1.020
 95C  NAM  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
 95C  CAG  CAA  CAF  121.05  3.000
 95C  CAG  CAA  CAB  119.45  3.000
 95C  CAF  CAA  CAB  119.47  3.000
 95C  H1   CAB  CAC  118.11  3.000
 95C  H1   CAB  CAA  119.94  3.000
 95C  CAC  CAB  CAA  121.95  3.000
 95C  H2   CAC  CAD  122.28  3.000
 95C  H2   CAC  CAB  120.31  3.000
 95C  CAD  CAC  CAB  117.41  3.000
 95C  NAJ  CAD  CAE  118.27  3.000
 95C  NAJ  CAD  CAC  118.87  3.000
 95C  CAE  CAD  CAC  122.86  3.000
 95C  H3   CAE  CAF  120.21  3.000
 95C  H3   CAE  CAD  120.40  3.000
 95C  CAF  CAE  CAD  119.38  3.000
 95C  NAM  CAF  CAE  122.11  3.000
 95C  CAE  CAF  CAA  118.88  3.000
 95C  NAM  CAF  CAA  119.01  3.000
 95C  OAH  CAG  NAI  122.59  3.000
 95C  OAH  CAG  CAA  121.39  3.000
 95C  NAI  CAG  CAA  116.02  3.000
 95C  OAV  CAN  NAM  124.42  3.000
 95C  NAM  CAN  CAO  112.89  3.000
 95C  OAV  CAN  CAO  122.67  3.000
 95C  H5   CAO  H4   106.07  3.000
 95C  H5   CAO  CAP  110.64  3.000
 95C  H4   CAO  CAP  110.42  3.000
 95C  H5   CAO  CAN  110.43  3.000
 95C  H4   CAO  CAN  106.50  3.000
 95C  CAP  CAO  CAN  112.51  3.000
 95C  CAU  CAP  CAQ  118.82  3.000
 95C  CAU  CAP  CAO  120.36  3.000
 95C  CAQ  CAP  CAO  120.81  3.000
 95C  H6   CAQ  CAR  119.60  3.000
 95C  H6   CAQ  CAP  119.74  3.000
 95C  CAR  CAQ  CAP  120.65  3.000
 95C  H7   CAR  CAS  120.07  3.000
 95C  H7   CAR  CAQ  119.80  3.000
 95C  CAS  CAR  CAQ  120.14  3.000
 95C  H8   CAS  CAT  120.21  3.000
 95C  H8   CAS  CAR  120.18  3.000
 95C  CAT  CAS  CAR  119.61  3.000
 95C  H9   CAT  CAU  119.76  3.000
 95C  H9   CAT  CAS  120.17  3.000
 95C  CAU  CAT  CAS  120.07  3.000
 95C  H10  CAU  CAT  119.65  3.000
 95C  H10  CAU  CAP  119.64  3.000
 95C  CAT  CAU  CAP  120.71  3.000
 95C  H12  NAI  H11  116.96  3.000
 95C  H12  NAI  CAG  119.48  3.000
 95C  H11  NAI  CAG  122.91  3.000
 95C  OAL  NAJ  OAK  124.15  3.000
 95C  OAL  NAJ  CAD  117.69  3.000
 95C  OAK  NAJ  CAD  118.16  3.000
 95C  H13  NAM  CAN  117.62  3.000
 95C  H13  NAM  CAF  113.53  3.000
 95C  CAN  NAM  CAF  128.84  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
 95C  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 95C  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 95C  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 95C  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 95C  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 95C  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 95C  CONST_07  CAS  CAR  CAQ  CAP    0.00   0.0  0
 95C  CONST_08  CAS  CAT  CAU  CAP    0.00   0.0  0
 95C  CONST_09  CAT  CAS  CAR  CAQ    0.00   0.0  0
 95C  CONST_10  CAT  CAU  CAP  CAQ    0.00   0.0  0
 95C  CONST_11  CAU  CAT  CAS  CAR    0.00   0.0  0
 95C  CONST_12  CAU  CAP  CAQ  CAR    0.00   0.0  0
 95C  CONST_13  NAM  CAF  CAA  CAB  180.00   0.0  0
 95C  CONST_14  NAJ  CAD  CAC  CAB  180.00   0.0  0
 95C  CONST_15  CAG  CAA  CAB  CAC  180.00   0.0  0
 95C  CONST_16  NAM  CAF  CAE  CAD  180.00   0.0  0
 95C  CONST_17  CAG  CAA  CAF  CAE  180.00   0.0  0
 95C  CONST_18  NAJ  CAD  CAE  CAF  180.00   0.0  0
 95C  CONST_19  CAR  CAQ  CAP  CAO  180.00   0.0  0
 95C  CONST_20  CAT  CAU  CAP  CAO  180.00   0.0  0
 95C  CONST_21  H3   CAE  CAF  CAA  180.00   0.0  0
 95C  CONST_22  H2   CAC  CAB  CAA  180.00   0.0  0
 95C  CONST_23  H1   CAB  CAC  CAD  180.00   0.0  0
 95C  CONST_24  H7   CAR  CAQ  CAP  180.00   0.0  0
 95C  CONST_25  H9   CAT  CAU  CAP  180.00   0.0  0
 95C  CONST_26  H8   CAS  CAR  CAQ  180.00   0.0  0
 95C  CONST_27  H10  CAU  CAP  CAQ  180.00   0.0  0
 95C  CONST_28  H6   CAQ  CAR  CAS  180.00   0.0  0
 95C  CONST_30  OAK  NAJ  CAD  CAC  180.00   0.0  0
 95C  CONST_31  OAL  NAJ  CAD  CAC    0.00   0.0  0
 95C  CONST_33  OAK  NAJ  CAD  CAE    0.00   0.0  0
 95C  CONST_34  OAL  NAJ  CAD  CAE  180.00   0.0  0
 95C  CONST_36  OAV  CAN  NAM  CAF    0.00   0.0  0
 95C  CONST_37  CAO  CAN  NAM  CAF  180.00   0.0  0
 95C  CONST_38  H11  NAI  CAG  CAA    0.00   0.0  0
 95C  CONST_39  H12  NAI  CAG  CAA  180.00   0.0  0
 95C  Var_01    NAI  CAG  CAA  CAB   32.17  30.0  2
 95C  Var_02    CAQ  CAP  CAO  CAN   85.23  30.0  2
 95C  Var_03    OAV  CAN  CAO  CAP  -26.30  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
 95C  plan-1  CAA  0.020
 95C  plan-1  CAB  0.020
 95C  plan-1  CAC  0.020
 95C  plan-1  CAD  0.020
 95C  plan-1  CAE  0.020
 95C  plan-1  CAF  0.020
 95C  plan-1  CAG  0.020
 95C  plan-1  NAJ  0.020
 95C  plan-1  NAM  0.020
 95C  plan-1  H1   0.020
 95C  plan-1  H2   0.020
 95C  plan-1  H3   0.020
 95C  plan-2  CAO  0.020
 95C  plan-2  CAP  0.020
 95C  plan-2  CAQ  0.020
 95C  plan-2  CAR  0.020
 95C  plan-2  CAS  0.020
 95C  plan-2  CAT  0.020
 95C  plan-2  CAU  0.020
 95C  plan-2  H6   0.020
 95C  plan-2  H7   0.020
 95C  plan-2  H8   0.020
 95C  plan-2  H9   0.020
 95C  plan-2  H10  0.020
 95C  plan-3  CAA  0.020
 95C  plan-3  CAG  0.020
 95C  plan-3  NAI  0.020
 95C  plan-3  OAH  0.020
 95C  plan-3  H11  0.020
 95C  plan-3  H12  0.020
 95C  plan-4  CAF  0.020
 95C  plan-4  CAN  0.020
 95C  plan-4  CAO  0.020
 95C  plan-4  NAM  0.020
 95C  plan-4  OAV  0.020
 95C  plan-4  H13  0.020
 95C  plan-5  CAD  0.020
 95C  plan-5  NAJ  0.020
 95C  plan-5  OAK  0.020
 95C  plan-5  OAL  0.020

