# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 06:01:09 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4
#
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
 1VG  1VG  2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one  ligand  32  22  .  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_1VG
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
 1VG  CAC  C  CR16  0  -0.520  -1.8164   1.6169  -0.2351
 1VG  CAB  C  CR6   0   0.464  -3.2602   1.7038  -0.2522
 1VG  OAA  O  O     0  -0.439  -3.8663   2.7537  -0.4171
 1VG  CAK  C  CR66  0  -0.129  -3.9418   0.4167  -0.0646
 1VG  CAJ  C  CR16  0  -0.292  -5.3368   0.3120  -0.0624
 1VG  CAI  C  CR16  0  -0.244  -5.9455  -0.9112   0.1143
 1VG  CAH  C  CR16  0  -0.249  -5.1664  -2.0582   0.2925
 1VG  CAG  C  CR16  0  -0.328  -3.7890  -1.9829   0.2933
 1VG  CAF  C  CR66  0   0.372  -3.1890  -0.7403   0.1133
 1VG  OAE  O  O     0  -0.464  -1.8364  -0.7096   0.1277
 1VG  CAD  C  CR6   0   0.412  -1.1788   0.4423  -0.0428
 1VG  CAL  C  CR6   0   0.029   0.2784   0.2693  -0.0151
 1VG  CAQ  C  CR16  0  -0.258   0.8559  -0.9658  -0.3106
 1VG  CAP  C  CR16  0  -0.264   2.2309  -1.1155  -0.3013
 1VG  CAM  C  CR16  0  -0.287   1.1092   1.3444   0.3047
 1VG  CAN  C  CR16  0  -0.253   2.4812   1.1938   0.3185
 1VG  CAO  C  CR6   0   0.054   3.0561  -0.0396   0.0146
 1VG  CAR  C  CR5   0   0.506   4.5057  -0.1705   0.0367
 1VG  NAV  N  NR15  0  -0.504   5.2113  -1.2978  -0.0929
 1VG  NAU  N  N     0  -0.068   6.4983  -1.0137  -0.0196
 1VG  NAT  N  N     0  -0.136   6.5796   0.2472   0.1498
 1VG  NAS  N  N     0  -0.338   5.3738   0.8050   0.1901
 1VG  H1   H  HCR6  0   0.285  -1.2417   2.5173  -0.3997
 1VG  H3   H  HCR6  0   0.272  -5.9304   1.2056  -0.2018
 1VG  H4   H  HCR6  0   0.270  -7.0241  -0.9865   0.1161
 1VG  H5   H  HCR6  0   0.277  -5.6444  -3.0183   0.4335
 1VG  H6   H  HCR6  0   0.286  -3.1784  -2.8655   0.4317
 1VG  H8   H  HCR6  0   0.277   0.2444  -1.8189  -0.5680
 1VG  H9   H  HCR6  0   0.266   2.6421  -2.0839  -0.5543
 1VG  H10  H  HCR6  0   0.276   0.6886   2.3052   0.5690
 1VG  H11  H  HCR6  0   0.276   3.1074   2.0364   0.5781
 1VG  H12  H  HNR5  0   0.453   4.9089  -2.2540  -0.2163

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
 1VG  NAT  NAU  aromatic  1.275  0.020  1.275
 1VG  NAT  NAS  aromatic  1.329  0.020  1.329
 1VG  NAU  NAV  aromatic  1.320  0.020  1.320
 1VG  NAS  CAR  aromatic  1.315  0.020  1.315
 1VG  NAV  CAR  aromatic  1.336  0.020  1.336
 1VG  CAR  CAO  single    1.456  0.020  1.456
 1VG  CAO  CAN  aromatic  1.394  0.020  1.394
 1VG  CAO  CAP  aromatic  1.392  0.020  1.392
 1VG  CAN  CAM  aromatic  1.380  0.020  1.380
 1VG  CAP  CAQ  aromatic  1.383  0.020  1.383
 1VG  CAM  CAL  aromatic  1.396  0.020  1.396
 1VG  CAQ  CAL  aromatic  1.395  0.020  1.395
 1VG  CAL  CAD  single    1.468  0.020  1.468
 1VG  CAD  OAE  single    1.337  0.020  1.337
 1VG  CAD  CAC  double    1.350  0.020  1.350
 1VG  OAE  CAF  single    1.353  0.020  1.353
 1VG  CAC  CAB  single    1.447  0.020  1.447
 1VG  CAF  CAG  aromatic  1.392  0.020  1.392
 1VG  CAF  CAK  aromatic  1.392  0.020  1.392
 1VG  CAG  CAH  aromatic  1.380  0.020  1.380
 1VG  CAB  CAK  single    1.468  0.020  1.468
 1VG  CAB  OAA  double    1.224  0.020  1.224
 1VG  CAK  CAJ  aromatic  1.399  0.020  1.399
 1VG  CAH  CAI  aromatic  1.398  0.020  1.398
 1VG  CAJ  CAI  aromatic  1.378  0.020  1.378
 1VG  CAC  H1   single    0.930  0.020  1.080
 1VG  CAJ  H3   single    0.930  0.020  1.080
 1VG  CAI  H4   single    0.930  0.020  1.080
 1VG  CAH  H5   single    0.930  0.020  1.080
 1VG  CAG  H6   single    0.930  0.020  1.080
 1VG  CAQ  H8   single    0.930  0.020  1.080
 1VG  CAP  H9   single    0.930  0.020  1.080
 1VG  CAM  H10  single    0.930  0.020  1.080
 1VG  CAN  H11  single    0.930  0.020  1.080
 1VG  NAV  H12  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
 1VG  H1   CAC  CAD  119.69  3.000
 1VG  H1   CAC  CAB  118.61  3.000
 1VG  CAD  CAC  CAB  121.69  3.000
 1VG  CAK  CAB  OAA  122.64  3.000
 1VG  OAA  CAB  CAC  123.20  3.000
 1VG  CAK  CAB  CAC  114.15  3.000
 1VG  CAF  CAK  CAJ  118.49  3.000
 1VG  CAJ  CAK  CAB  121.92  3.000
 1VG  CAF  CAK  CAB  119.59  3.000
 1VG  H3   CAJ  CAI  120.50  3.000
 1VG  H3   CAJ  CAK  119.02  3.000
 1VG  CAI  CAJ  CAK  120.48  3.000
 1VG  H4   CAI  CAH  119.91  3.000
 1VG  H4   CAI  CAJ  120.19  3.000
 1VG  CAH  CAI  CAJ  119.90  3.000
 1VG  H5   CAH  CAG  119.32  3.000
 1VG  H5   CAH  CAI  119.90  3.000
 1VG  CAG  CAH  CAI  120.78  3.000
 1VG  H6   CAG  CAF  120.11  3.000
 1VG  H6   CAG  CAH  121.26  3.000
 1VG  CAF  CAG  CAH  118.63  3.000
 1VG  OAE  CAF  CAG  116.74  3.000
 1VG  CAG  CAF  CAK  121.71  3.000
 1VG  OAE  CAF  CAK  121.55  3.000
 1VG  CAD  OAE  CAF  120.65  3.000
 1VG  CAL  CAD  OAE  112.60  3.000
 1VG  OAE  CAD  CAC  122.36  3.000
 1VG  CAL  CAD  CAC  125.03  3.000
 1VG  CAM  CAL  CAQ  118.95  3.000
 1VG  CAQ  CAL  CAD  120.75  3.000
 1VG  CAM  CAL  CAD  120.30  3.000
 1VG  H8   CAQ  CAP  118.59  3.000
 1VG  H8   CAQ  CAL  121.01  3.000
 1VG  CAP  CAQ  CAL  120.39  3.000
 1VG  H9   CAP  CAO  121.29  3.000
 1VG  H9   CAP  CAQ  118.24  3.000
 1VG  CAO  CAP  CAQ  120.47  3.000
 1VG  H10  CAM  CAN  118.75  3.000
 1VG  H10  CAM  CAL  120.58  3.000
 1VG  CAN  CAM  CAL  120.66  3.000
 1VG  H11  CAN  CAO  120.19  3.000
 1VG  H11  CAN  CAM  119.54  3.000
 1VG  CAO  CAN  CAM  120.27  3.000
 1VG  CAR  CAO  CAN  119.13  3.000
 1VG  CAN  CAO  CAP  119.25  3.000
 1VG  CAR  CAO  CAP  121.62  3.000
 1VG  NAS  CAR  NAV  106.77  3.000
 1VG  NAV  CAR  CAO  126.88  3.000
 1VG  NAS  CAR  CAO  126.34  3.000
 1VG  H12  NAV  NAU  120.15  3.000
 1VG  H12  NAV  CAR  130.71  3.000
 1VG  NAU  NAV  CAR  109.14  3.000
 1VG  NAT  NAU  NAV  106.40  3.000
 1VG  NAS  NAT  NAU  111.18  3.000
 1VG  NAT  NAS  CAR  106.51  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
 1VG  CONST_01  CAH  CAG  CAF  CAK    0.00   0.0  0
 1VG  CONST_02  CAH  CAI  CAJ  CAK    0.00   0.0  0
 1VG  CONST_03  CAG  CAF  CAK  CAJ    0.00   0.0  0
 1VG  CONST_04  CAG  CAH  CAI  CAJ    0.00   0.0  0
 1VG  CONST_05  CAF  CAG  CAH  CAI    0.00   0.0  0
 1VG  CONST_06  CAF  CAK  CAJ  CAI    0.00   0.0  0
 1VG  CONST_07  CAO  CAN  CAM  CAL    0.00   0.0  0
 1VG  CONST_08  CAO  CAP  CAQ  CAL    0.00   0.0  0
 1VG  CONST_09  CAR  CAO  CAP  CAQ  180.00   0.0  0
 1VG  CONST_10  CAN  CAO  CAP  CAQ    0.00   0.0  0
 1VG  CONST_11  CAN  CAM  CAL  CAQ    0.00   0.0  0
 1VG  CONST_12  NAS  CAR  CAO  CAP  180.00   0.0  0
 1VG  CONST_13  NAV  CAR  CAO  CAP    0.00   0.0  0
 1VG  CONST_14  CAM  CAN  CAO  CAP    0.00   0.0  0
 1VG  CONST_15  CAM  CAL  CAQ  CAP    0.00   0.0  0
 1VG  CONST_16  CAR  CAO  CAN  CAM  180.00   0.0  0
 1VG  CONST_17  NAS  CAR  CAO  CAN    0.00   0.0  0
 1VG  CONST_18  NAV  CAR  CAO  CAN  180.00   0.0  0
 1VG  CONST_19  NAT  NAS  CAR  CAO  180.00   0.0  0
 1VG  CONST_20  NAU  NAV  CAR  CAO  180.00   0.0  0
 1VG  CONST_21  NAU  NAT  NAS  CAR    0.00   0.0  0
 1VG  CONST_22  NAT  NAU  NAV  CAR    0.00   0.0  0
 1VG  CONST_23  NAS  NAT  NAU  NAV    0.00   0.0  0
 1VG  CONST_24  NAT  NAS  CAR  NAV    0.00   0.0  0
 1VG  CONST_25  NAS  CAR  NAV  NAU    0.00   0.0  0
 1VG  CONST_26  CAN  CAM  CAL  CAD  180.00   0.0  0
 1VG  CONST_27  CAP  CAQ  CAL  CAD  180.00   0.0  0
 1VG  CONST_28  H3   CAJ  CAK  CAB    0.00   0.0  0
 1VG  CONST_29  H6   CAG  CAF  CAK  180.00   0.0  0
 1VG  CONST_30  H4   CAI  CAJ  CAK  180.00   0.0  0
 1VG  CONST_31  H5   CAH  CAI  CAJ  180.00   0.0  0
 1VG  CONST_32  H10  CAM  CAL  CAD    0.00   0.0  0
 1VG  CONST_33  H8   CAQ  CAL  CAD    0.00   0.0  0
 1VG  CONST_34  H11  CAN  CAM  CAL  180.00   0.0  0
 1VG  CONST_35  H9   CAP  CAQ  CAL  180.00   0.0  0
 1VG  CONST_36  H12  NAV  CAR  CAO    0.00   0.0  0
 1VG  Var_01    CAM  CAL  CAD  CAC   23.98  30.0  3
 1VG  Var_02    CAF  CAK  CAB  CAC    0.24  30.0  1
 1VG  Var_03    CAL  CAD  CAC  CAB  179.84  30.0  1
 1VG  Var_04    CAD  CAC  CAB  CAK   -0.85  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
 1VG  plan-1  CAO  0.020
 1VG  plan-1  CAR  0.020
 1VG  plan-1  NAV  0.020
 1VG  plan-1  NAU  0.020
 1VG  plan-1  NAT  0.020
 1VG  plan-1  NAS  0.020
 1VG  plan-1  H12  0.020
 1VG  plan-2  CAD  0.020
 1VG  plan-2  CAL  0.020
 1VG  plan-2  CAQ  0.020
 1VG  plan-2  CAP  0.020
 1VG  plan-2  CAM  0.020
 1VG  plan-2  CAN  0.020
 1VG  plan-2  CAO  0.020
 1VG  plan-2  CAR  0.020
 1VG  plan-2  H8   0.020
 1VG  plan-2  H9   0.020
 1VG  plan-2  H10  0.020
 1VG  plan-2  H11  0.020
 1VG  plan-3  CAB  0.020
 1VG  plan-3  CAK  0.020
 1VG  plan-3  CAJ  0.020
 1VG  plan-3  CAI  0.020
 1VG  plan-3  CAH  0.020
 1VG  plan-3  CAG  0.020
 1VG  plan-3  CAF  0.020
 1VG  plan-3  OAE  0.020
 1VG  plan-3  H3   0.020
 1VG  plan-3  H4   0.020
 1VG  plan-3  H5   0.020
 1VG  plan-3  H6   0.020
 1VG  plan-4  CAC  0.020
 1VG  plan-4  CAB  0.020
 1VG  plan-4  OAA  0.020
 1VG  plan-4  CAK  0.020

