# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 04:11:51 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-(4-nitrophenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 1V0  1V0  2-(4-nitrophenyl)-4H-chromen-4-one  ligand  29  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1V0
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
 1V0  CAC  C  CR16   0  -0.512  -1.1647   1.6038   0.2682
 1V0  CAE  C  CR6    0   0.464  -2.6071   1.7266   0.3058
 1V0  OAL  O  O      0  -0.435  -3.1827   2.7893   0.4921
 1V0  CAF  C  CR66   0  -0.129  -3.3226   0.4597   0.1093
 1V0  CAQ  C  CR16   0  -0.291  -4.7198   0.3898   0.1279
 1V0  CAS  C  CR16   0  -0.243  -5.3615  -0.8147  -0.0587
 1V0  CAT  C  CR16   0  -0.248  -4.6144  -1.9776  -0.2685
 1V0  CAR  C  CR16   0  -0.328  -3.2357  -1.9369  -0.2903
 1V0  CAG  C  CR66   0   0.373  -2.6021  -0.7129  -0.0989
 1V0  OAD  O  O      0  -0.462  -1.2492  -0.7161  -0.1322
 1V0  CAA  C  CR6    0   0.413  -0.5633   0.4163   0.0496
 1V0  CAI  C  CR6    0   0.043   0.8906   0.2076   0.0080
 1V0  CAO  C  CR16   0  -0.269   1.4383  -1.0364   0.3233
 1V0  CAM  C  CR16   0  -0.251   2.8083  -1.2237   0.3076
 1V0  CAH  C  CR6    0   0.256   3.6280  -0.1602  -0.0357
 1V0  NAB  N  N      1   0.331   5.0718  -0.3539  -0.0543
 1V0  OAK  O  O     -1  -0.372   5.7661   0.5947  -0.3308
 1V0  OAJ  O  O      0  -0.372   5.4987  -1.4523   0.2091
 1V0  CAN  C  CR16   0  -0.249   3.1083   1.0826  -0.3646
 1V0  CAP  C  CR16   0  -0.294   1.7383   1.2585  -0.3421
 1V0  H1   H  HCR6   0   0.288  -0.5638   2.4857   0.4399
 1V0  H2   H  HCR6   0   0.272  -5.2883   1.2954   0.2918
 1V0  H3   H  HCR6   0   0.270  -6.4416  -0.8632  -0.0440
 1V0  H4   H  HCR6   0   0.278  -5.1189  -2.9229  -0.4172
 1V0  H5   H  HCR6   0   0.287  -2.6503  -2.8320  -0.4545
 1V0  H6   H  HCR6   0   0.284   0.8071  -1.8687   0.6002
 1V0  H7   H  HCR6   0   0.306   3.2171  -2.1888   0.5671
 1V0  H8   H  HCR6   0   0.306   3.7480   1.9065  -0.6443
 1V0  H9   H  HCR6   0   0.285   1.3348   2.2213  -0.6231

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
 1V0  OAK  NAB  single    1.208  0.020  1.208
 1V0  OAJ  NAB  double    1.208  0.020  1.208
 1V0  NAB  CAH  single    1.457  0.020  1.457
 1V0  CAH  CAN  aromatic  1.387  0.020  1.387
 1V0  CAH  CAM  aromatic  1.386  0.020  1.386
 1V0  CAN  CAP  aromatic  1.381  0.020  1.381
 1V0  CAM  CAO  aromatic  1.383  0.020  1.383
 1V0  CAP  CAI  aromatic  1.395  0.020  1.395
 1V0  CAO  CAI  aromatic  1.395  0.020  1.395
 1V0  CAI  CAA  single    1.469  0.020  1.469
 1V0  CAA  OAD  single    1.336  0.020  1.336
 1V0  CAA  CAC  double    1.349  0.020  1.349
 1V0  OAD  CAG  single    1.353  0.020  1.353
 1V0  CAC  CAE  single    1.448  0.020  1.448
 1V0  CAG  CAR  aromatic  1.391  0.020  1.391
 1V0  CAG  CAF  aromatic  1.392  0.020  1.392
 1V0  CAR  CAT  aromatic  1.379  0.020  1.379
 1V0  CAE  CAF  single    1.468  0.020  1.468
 1V0  CAE  OAL  double    1.223  0.020  1.223
 1V0  CAF  CAQ  aromatic  1.399  0.020  1.399
 1V0  CAT  CAS  aromatic  1.398  0.020  1.398
 1V0  CAQ  CAS  aromatic  1.377  0.020  1.377
 1V0  CAC  H1   single    0.930  0.020  1.080
 1V0  CAQ  H2   single    0.930  0.020  1.080
 1V0  CAS  H3   single    0.930  0.020  1.080
 1V0  CAT  H4   single    0.930  0.020  1.080
 1V0  CAR  H5   single    0.930  0.020  1.080
 1V0  CAO  H6   single    0.930  0.020  1.080
 1V0  CAM  H7   single    0.930  0.020  1.080
 1V0  CAN  H8   single    0.930  0.020  1.080
 1V0  CAP  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
 1V0  H1   CAC  CAA  119.74  3.000
 1V0  H1   CAC  CAE  118.71  3.000
 1V0  CAA  CAC  CAE  121.53  3.000
 1V0  CAF  CAE  OAL  122.75  3.000
 1V0  OAL  CAE  CAC  123.12  3.000
 1V0  CAF  CAE  CAC  114.13  3.000
 1V0  CAG  CAF  CAQ  118.48  3.000
 1V0  CAQ  CAF  CAE  121.87  3.000
 1V0  CAG  CAF  CAE  119.65  3.000
 1V0  H2   CAQ  CAS  120.51  3.000
 1V0  H2   CAQ  CAF  119.01  3.000
 1V0  CAS  CAQ  CAF  120.48  3.000
 1V0  H3   CAS  CAT  119.90  3.000
 1V0  H3   CAS  CAQ  120.18  3.000
 1V0  CAT  CAS  CAQ  119.91  3.000
 1V0  H4   CAT  CAR  119.32  3.000
 1V0  H4   CAT  CAS  119.88  3.000
 1V0  CAR  CAT  CAS  120.79  3.000
 1V0  H5   CAR  CAG  120.15  3.000
 1V0  H5   CAR  CAT  121.24  3.000
 1V0  CAG  CAR  CAT  118.61  3.000
 1V0  OAD  CAG  CAR  116.73  3.000
 1V0  CAR  CAG  CAF  121.73  3.000
 1V0  OAD  CAG  CAF  121.54  3.000
 1V0  CAA  OAD  CAG  120.51  3.000
 1V0  CAI  CAA  OAD  112.56  3.000
 1V0  OAD  CAA  CAC  122.63  3.000
 1V0  CAI  CAA  CAC  124.81  3.000
 1V0  CAP  CAI  CAO  119.33  3.000
 1V0  CAO  CAI  CAA  120.58  3.000
 1V0  CAP  CAI  CAA  120.09  3.000
 1V0  H6   CAO  CAM  118.52  3.000
 1V0  H6   CAO  CAI  121.01  3.000
 1V0  CAM  CAO  CAI  120.47  3.000
 1V0  H7   CAM  CAH  121.43  3.000
 1V0  H7   CAM  CAO  119.56  3.000
 1V0  CAH  CAM  CAO  119.00  3.000
 1V0  CAN  CAH  NAB  119.18  3.000
 1V0  CAN  CAH  CAM  121.66  3.000
 1V0  NAB  CAH  CAM  119.17  3.000
 1V0  OAJ  NAB  OAK  124.14  3.000
 1V0  OAJ  NAB  CAH  117.94  3.000
 1V0  OAK  NAB  CAH  117.93  3.000
 1V0  H8   CAN  CAP  119.64  3.000
 1V0  H8   CAN  CAH  121.55  3.000
 1V0  CAP  CAN  CAH  118.81  3.000
 1V0  H9   CAP  CAN  118.64  3.000
 1V0  H9   CAP  CAI  120.63  3.000
 1V0  CAN  CAP  CAI  120.72  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
 1V0  CONST_01  CAT  CAR  CAG  CAF     0.00   0.0  0
 1V0  CONST_02  CAT  CAS  CAQ  CAF     0.00   0.0  0
 1V0  CONST_03  CAR  CAG  CAF  CAQ     0.00   0.0  0
 1V0  CONST_04  CAR  CAT  CAS  CAQ     0.00   0.0  0
 1V0  CONST_05  CAG  CAR  CAT  CAS     0.00   0.0  0
 1V0  CONST_06  CAG  CAF  CAQ  CAS     0.00   0.0  0
 1V0  CONST_07  CAH  CAN  CAP  CAI     0.00   0.0  0
 1V0  CONST_08  CAH  CAM  CAO  CAI     0.00   0.0  0
 1V0  CONST_09  CAN  CAH  CAM  CAO     0.00   0.0  0
 1V0  CONST_10  CAN  CAP  CAI  CAO     0.00   0.0  0
 1V0  CONST_11  CAP  CAN  CAH  CAM     0.00   0.0  0
 1V0  CONST_12  CAP  CAI  CAO  CAM     0.00   0.0  0
 1V0  CONST_13  CAN  CAP  CAI  CAA   180.00   0.0  0
 1V0  CONST_14  CAM  CAO  CAI  CAA   180.00   0.0  0
 1V0  CONST_15  NAB  CAH  CAM  CAO   180.00   0.0  0
 1V0  CONST_16  CAP  CAN  CAH  NAB   180.00   0.0  0
 1V0  CONST_17  H2   CAQ  CAF  CAE     0.00   0.0  0
 1V0  CONST_18  H5   CAR  CAG  CAF   180.00   0.0  0
 1V0  CONST_19  H3   CAS  CAQ  CAF   180.00   0.0  0
 1V0  CONST_20  H4   CAT  CAS  CAQ   180.00   0.0  0
 1V0  CONST_21  H9   CAP  CAI  CAA     0.00   0.0  0
 1V0  CONST_22  H6   CAO  CAI  CAA     0.00   0.0  0
 1V0  CONST_23  H8   CAN  CAP  CAI   180.00   0.0  0
 1V0  CONST_24  H7   CAM  CAO  CAI   180.00   0.0  0
 1V0  CONST_25  OAK  NAB  CAH  CAM   180.00   0.0  0
 1V0  CONST_26  OAJ  NAB  CAH  CAM     0.00   0.0  0
 1V0  CONST_27  CAN  CAH  NAB  OAK     0.00   0.0  0
 1V0  CONST_28  CAN  CAH  NAB  OAJ   180.00   0.0  0
 1V0  Var_01    CAP  CAI  CAA  CAC   -26.13  30.0  2
 1V0  Var_02    CAG  CAF  CAE  CAC    -0.44  30.0  1
 1V0  Var_03    CAI  CAA  CAC  CAE  -179.46  30.0  1
 1V0  Var_04    CAA  CAC  CAE  CAF     0.93  30.0  1

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
 1V0  plan-1  CAA  0.020
 1V0  plan-1  CAI  0.020
 1V0  plan-1  CAO  0.020
 1V0  plan-1  CAM  0.020
 1V0  plan-1  CAH  0.020
 1V0  plan-1  NAB  0.020
 1V0  plan-1  CAN  0.020
 1V0  plan-1  CAP  0.020
 1V0  plan-1  H6   0.020
 1V0  plan-1  H7   0.020
 1V0  plan-1  H8   0.020
 1V0  plan-1  H9   0.020
 1V0  plan-2  CAE  0.020
 1V0  plan-2  CAF  0.020
 1V0  plan-2  CAQ  0.020
 1V0  plan-2  CAS  0.020
 1V0  plan-2  CAT  0.020
 1V0  plan-2  CAR  0.020
 1V0  plan-2  CAG  0.020
 1V0  plan-2  OAD  0.020
 1V0  plan-2  H2   0.020
 1V0  plan-2  H3   0.020
 1V0  plan-2  H4   0.020
 1V0  plan-2  H5   0.020
 1V0  plan-3  CAH  0.020
 1V0  plan-3  NAB  0.020
 1V0  plan-3  OAK  0.020
 1V0  plan-3  OAJ  0.020
 1V0  plan-4  CAC  0.020
 1V0  plan-4  CAE  0.020
 1V0  plan-4  OAL  0.020
 1V0  plan-4  CAF  0.020

