# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:55:20 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(1H-imidazol-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)n2ccnc2
#
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
 3VS  3VS  4-(1H-imidazol-1-yl)benzamide  ligand  23  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3VS
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
 3VS  CAF  C  CR16  0  -0.291  -0.0296  -1.2041  -0.2792
 3VS  CAD  C  CR16  0  -0.261   1.3525  -1.1908  -0.2293
 3VS  CAL  C  CR6   0  -0.044   2.0454  -0.0196   0.0648
 3VS  CAK  C  C     0   0.492   3.5400  -0.0712   0.1037
 3VS  OAB  O  O     0  -0.479   4.1265  -1.1308   0.2769
 3VS  NAA  N  NH2   0  -0.812   4.1783   1.0973  -0.0560
 3VS  CAE  C  CR16  0  -0.274   1.3202   1.1360   0.3441
 3VS  CAG  C  CR16  0  -0.290  -0.0642   1.1263   0.3262
 3VS  CAM  C  CR6   0   0.374  -0.7413  -0.0429   0.0011
 3VS  NAN  N  NR5   0  -0.530  -2.1473  -0.0525  -0.0370
 3VS  CAH  C  CR15  0  -0.112  -2.9752  -1.0886   0.3216
 3VS  CAC  C  CR15  0  -0.212  -4.2400  -0.6342   0.1051
 3VS  NAJ  N  N     0  -0.443  -4.2105   0.6442  -0.3831
 3VS  CAI  C  CR15  0   0.093  -2.9495   0.9630  -0.4544
 3VS  H1   H  HCR6  0   0.285  -0.5475  -2.1140  -0.5517
 3VS  H2   H  HCR6  0   0.272   1.8965  -2.1001  -0.4455
 3VS  H3   H  HNH2  0   0.414   3.7088   1.9374  -0.3447
 3VS  H4   H  HNH2  0   0.407   5.1852   1.1162  -0.0597
 3VS  H5   H  HCR6  0   0.269   1.8181   2.0561   0.6212
 3VS  H6   H  HCR6  0   0.287  -0.6079   2.0241   0.5885
 3VS  H7   H  HCR5  0   0.303  -2.6019  -2.0180   0.7164
 3VS  H8   H  HCR5  0   0.260  -5.1666  -1.1582   0.2803
 3VS  H9   H  HCR5  0   0.292  -2.5503   1.8964  -0.8207

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
 3VS  NAA  CAK  single    1.341  0.020  1.341
 3VS  OAB  CAK  double    1.223  0.020  1.223
 3VS  CAK  CAL  single    1.496  0.020  1.496
 3VS  CAE  CAL  aromatic  1.393  0.020  1.393
 3VS  CAE  CAG  aromatic  1.385  0.020  1.385
 3VS  CAL  CAD  aromatic  1.392  0.020  1.392
 3VS  CAG  CAM  aromatic  1.390  0.020  1.390
 3VS  CAD  CAF  aromatic  1.383  0.020  1.383
 3VS  CAM  CAF  aromatic  1.390  0.020  1.390
 3VS  CAM  NAN  single    1.407  0.020  1.407
 3VS  NAN  CAI  aromatic  1.360  0.020  1.360
 3VS  NAN  CAH  aromatic  1.374  0.020  1.374
 3VS  CAI  NAJ  aromatic  1.303  0.020  1.303
 3VS  CAH  CAC  aromatic  1.361  0.020  1.361
 3VS  NAJ  CAC  aromatic  1.369  0.020  1.369
 3VS  CAF  H1   single    0.930  0.020  1.080
 3VS  CAD  H2   single    0.930  0.020  1.080
 3VS  NAA  H3   single    0.860  0.020  1.020
 3VS  NAA  H4   single    0.860  0.020  1.020
 3VS  CAE  H5   single    0.930  0.020  1.080
 3VS  CAG  H6   single    0.930  0.020  1.080
 3VS  CAH  H7   single    0.930  0.020  1.080
 3VS  CAC  H8   single    0.930  0.020  1.080
 3VS  CAI  H9   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
 3VS  H1   CAF  CAM  120.54  3.000
 3VS  H1   CAF  CAD  119.71  3.000
 3VS  CAM  CAF  CAD  119.75  3.000
 3VS  H2   CAD  CAL  119.94  3.000
 3VS  H2   CAD  CAF  119.17  3.000
 3VS  CAL  CAD  CAF  120.87  3.000
 3VS  CAE  CAL  CAK  122.94  3.000
 3VS  CAE  CAL  CAD  118.77  3.000
 3VS  CAK  CAL  CAD  118.27  3.000
 3VS  NAA  CAK  OAB  122.91  3.000
 3VS  OAB  CAK  CAL  120.83  3.000
 3VS  NAA  CAK  CAL  116.26  3.000
 3VS  H4   NAA  H3   116.78  3.000
 3VS  H4   NAA  CAK  119.52  3.000
 3VS  H3   NAA  CAK  122.70  3.000
 3VS  H5   CAE  CAG  117.98  3.000
 3VS  H5   CAE  CAL  121.15  3.000
 3VS  CAG  CAE  CAL  120.82  3.000
 3VS  H6   CAG  CAM  120.67  3.000
 3VS  H6   CAG  CAE  119.58  3.000
 3VS  CAM  CAG  CAE  119.74  3.000
 3VS  NAN  CAM  CAG  119.94  3.000
 3VS  NAN  CAM  CAF  120.04  3.000
 3VS  CAG  CAM  CAF  120.03  3.000
 3VS  CAI  NAN  CAH  106.73  3.000
 3VS  CAH  NAN  CAM  126.90  3.000
 3VS  CAI  NAN  CAM  126.37  3.000
 3VS  H7   CAH  CAC  131.96  3.000
 3VS  H7   CAH  NAN  122.54  3.000
 3VS  CAC  CAH  NAN  105.47  3.000
 3VS  H8   CAC  NAJ  122.01  3.000
 3VS  H8   CAC  CAH  127.60  3.000
 3VS  NAJ  CAC  CAH  110.39  3.000
 3VS  CAI  NAJ  CAC  105.60  3.000
 3VS  H9   CAI  NAJ  126.03  3.000
 3VS  H9   CAI  NAN  122.13  3.000
 3VS  NAJ  CAI  NAN  111.81  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
 3VS  CONST_01  CAE  CAL  CAD  CAF    0.00   0.0  0
 3VS  CONST_02  CAE  CAG  CAM  CAF    0.00   0.0  0
 3VS  CONST_05  CAG  CAE  CAL  CAD    0.00   0.0  0
 3VS  CONST_06  CAG  CAM  CAF  CAD    0.00   0.0  0
 3VS  CONST_07  NAN  CAM  CAF  CAD  180.00   0.0  0
 3VS  CONST_08  CAM  CAG  CAE  CAL    0.00   0.0  0
 3VS  CONST_09  CAM  CAF  CAD  CAL    0.00   0.0  0
 3VS  CONST_10  NAN  CAM  CAG  CAE  180.00   0.0  0
 3VS  CONST_13  NAJ  CAI  NAN  CAM  180.00   0.0  0
 3VS  CONST_14  CAC  CAH  NAN  CAM  180.00   0.0  0
 3VS  CONST_15  CAC  NAJ  CAI  NAN    0.00   0.0  0
 3VS  CONST_16  NAJ  CAC  CAH  NAN    0.00   0.0  0
 3VS  CONST_17  NAJ  CAI  NAN  CAH    0.00   0.0  0
 3VS  CONST_18  CAI  NAJ  CAC  CAH    0.00   0.0  0
 3VS  CONST_19  CAI  NAN  CAH  CAC    0.00   0.0  0
 3VS  CONST_20  CAK  CAL  CAD  CAF  180.00   0.0  0
 3VS  CONST_21  CAG  CAE  CAL  CAK  180.00   0.0  0
 3VS  CONST_22  H6   CAG  CAM  CAF  180.00   0.0  0
 3VS  CONST_23  H5   CAE  CAL  CAD  180.00   0.0  0
 3VS  CONST_24  H1   CAF  CAD  CAL  180.00   0.0  0
 3VS  CONST_25  H2   CAD  CAL  CAE  180.00   0.0  0
 3VS  CONST_26  H9   CAI  NAN  CAM    0.00   0.0  0
 3VS  CONST_27  H7   CAH  NAN  CAM    0.00   0.0  0
 3VS  CONST_28  H8   CAC  CAH  NAN  180.00   0.0  0
 3VS  CONST_29  H3   NAA  CAK  CAL    0.00   0.0  0
 3VS  CONST_30  H4   NAA  CAK  CAL  180.00   0.0  0
 3VS  Var_01    NAA  CAK  CAL  CAD  158.56  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
 3VS  plan-1  CAM  0.020
 3VS  plan-1  NAN  0.020
 3VS  plan-1  CAH  0.020
 3VS  plan-1  CAC  0.020
 3VS  plan-1  NAJ  0.020
 3VS  plan-1  CAI  0.020
 3VS  plan-1  H7   0.020
 3VS  plan-1  H8   0.020
 3VS  plan-1  H9   0.020
 3VS  plan-2  CAF  0.020
 3VS  plan-2  CAD  0.020
 3VS  plan-2  CAL  0.020
 3VS  plan-2  CAK  0.020
 3VS  plan-2  CAE  0.020
 3VS  plan-2  CAG  0.020
 3VS  plan-2  CAM  0.020
 3VS  plan-2  NAN  0.020
 3VS  plan-2  H1   0.020
 3VS  plan-2  H2   0.020
 3VS  plan-2  H5   0.020
 3VS  plan-2  H6   0.020
 3VS  plan-3  CAL  0.020
 3VS  plan-3  CAK  0.020
 3VS  plan-3  OAB  0.020
 3VS  plan-3  NAA  0.020
 3VS  plan-3  H3   0.020
 3VS  plan-3  H4   0.020

