# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:17:35 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-methoxy-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2[nH]ccc12
#
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
 VVP  VVP  '4-methoxy-1H-indole      '  ligand  20  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VVP
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
 VVP  N1  N  NR15  0  -0.680  -26.2863  12.5133   -9.3930
 VVP  C4  C  CR16  0  -0.270  -26.2369   8.9569  -10.3456
 VVP  C5  C  CR16  0  -0.330  -26.7411  10.2381  -10.3430
 VVP  C6  C  CR56  0   0.354  -26.0406  11.1869   -9.5905
 VVP  C7  C  CR15  0  -0.035  -25.3270  13.0421   -8.5764
 VVP  C8  C  CR15  0  -0.400  -24.4369  12.0687   -8.2246
 VVP  C1  C  CH3   0  -0.434  -22.7404   8.0136   -8.1669
 VVP  C2  C  CR6   0   0.305  -24.3907   9.5507   -8.8910
 VVP  C3  C  CR16  0  -0.424  -25.0760   8.6028   -9.6314
 VVP  C9  C  CR56  0  -0.041  -24.8768  10.8697   -8.8647
 VVP  H7  H  HNR5  0   0.409  -27.0502  13.0304   -9.7947
 VVP  H5  H  HCR6  0   0.251  -26.7420   8.1883  -10.9162
 VVP  H6  H  HCR6  0   0.255  -27.6358  10.4961  -10.8942
 VVP  H8  H  HCR5  0   0.280  -25.3529  14.0851   -8.3051
 VVP  H9  H  HCR5  0   0.246  -23.5768  12.1975   -7.5882
 VVP  H1  H  HCH3  0   0.257  -21.8451   8.0470   -7.5505
 VVP  H2  H  HCH3  0   0.226  -23.4390   7.2916   -7.7355
 VVP  H3  H  HCH3  0   0.226  -22.4645   7.6771   -9.1698
 VVP  H4  H  HCR6  0   0.269  -24.7387   7.5762   -9.6753
 VVP  O1  O  O2    0  -0.464  -23.2733   9.3221   -8.1758

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
 VVP  C4  C5  aromatic  1.377  0.020  1.377
 VVP  C4  C3  aromatic  1.408  0.020  1.408
 VVP  C5  C6  aromatic  1.399  0.020  1.399
 VVP  C3  C2  aromatic  1.384  0.020  1.384
 VVP  C6  N1  aromatic  1.363  0.020  1.363
 VVP  C6  C9  aromatic  1.408  0.020  1.408
 VVP  N1  C7  aromatic  1.366  0.020  1.366
 VVP  C2  C9  aromatic  1.406  0.020  1.406
 VVP  C2  O1  single    1.346  0.020  1.346
 VVP  C9  C8  aromatic  1.429  0.020  1.429
 VVP  O1  C1  single    1.413  0.020  1.413
 VVP  C7  C8  aromatic  1.365  0.020  1.365
 VVP  N1  H7  single    0.860  0.020  1.020
 VVP  C4  H5  single    0.930  0.020  1.080
 VVP  C5  H6  single    0.930  0.020  1.080
 VVP  C7  H8  single    0.930  0.020  1.080
 VVP  C8  H9  single    0.930  0.020  1.080
 VVP  C1  H1  single    0.970  0.020  1.090
 VVP  C1  H2  single    0.970  0.020  1.090
 VVP  C1  H3  single    0.970  0.020  1.090
 VVP  C3  H4  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
 VVP  H7  N1  C7  124.94  3.000
 VVP  H7  N1  C6  125.38  3.000
 VVP  C7  N1  C6  109.67  3.000
 VVP  H5  C4  C3  118.27  3.000
 VVP  H5  C4  C5  119.39  3.000
 VVP  C3  C4  C5  122.34  3.000
 VVP  H6  C5  C6  121.75  3.000
 VVP  H6  C5  C4  121.59  3.000
 VVP  C6  C5  C4  116.66  3.000
 VVP  C9  C6  C5  122.58  3.000
 VVP  C9  C6  N1  107.07  3.000
 VVP  C5  C6  N1  130.35  3.000
 VVP  H8  C7  C8  129.85  3.000
 VVP  H8  C7  N1  120.53  3.000
 VVP  C8  C7  N1  109.62  3.000
 VVP  H9  C8  C9  127.64  3.000
 VVP  H9  C8  C7  125.97  3.000
 VVP  C9  C8  C7  106.39  3.000
 VVP  H3  C1  H2  108.66  3.000
 VVP  H3  C1  H1  108.77  3.000
 VVP  H2  C1  H1  108.82  3.000
 VVP  H3  C1  O1  111.99  3.000
 VVP  H2  C1  O1  111.90  3.000
 VVP  H1  C1  O1  106.59  3.000
 VVP  C9  C2  C3  118.77  3.000
 VVP  C9  C2  O1  115.87  3.000
 VVP  C3  C2  O1  125.36  3.000
 VVP  H4  C3  C2  121.15  3.000
 VVP  H4  C3  C4  118.37  3.000
 VVP  C2  C3  C4  120.48  3.000
 VVP  C2  C9  C8  133.58  3.000
 VVP  C8  C9  C6  107.24  3.000
 VVP  C2  C9  C6  119.18  3.000
 VVP  C2  O1  C1  118.27  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
 VVP  CONST_01  C4  C5  C6  N1  180.00   0.0  0
 VVP  CONST_02  C2  C9  C6  N1  180.00   0.0  0
 VVP  CONST_03  C8  C9  C6  N1    0.00   0.0  0
 VVP  CONST_04  C9  C8  C7  N1    0.00   0.0  0
 VVP  CONST_05  C9  C6  C5  C4    0.00   0.0  0
 VVP  CONST_06  C9  C2  C3  C4    0.00   0.0  0
 VVP  CONST_07  C2  C3  C4  C5    0.00   0.0  0
 VVP  CONST_08  C7  N1  C6  C5  180.00   0.0  0
 VVP  CONST_09  C2  C9  C6  C5    0.00   0.0  0
 VVP  CONST_10  C8  C9  C6  C5  180.00   0.0  0
 VVP  CONST_11  C3  C4  C5  C6    0.00   0.0  0
 VVP  CONST_12  C8  C7  N1  C6    0.00   0.0  0
 VVP  CONST_13  C3  C2  C9  C6    0.00   0.0  0
 VVP  CONST_14  C7  C8  C9  C6    0.00   0.0  0
 VVP  CONST_15  C9  C6  N1  C7    0.00   0.0  0
 VVP  CONST_16  C2  C9  C8  C7  180.00   0.0  0
 VVP  CONST_17  C3  C2  C9  C8  180.00   0.0  0
 VVP  CONST_18  O1  C2  C3  C4  180.00   0.0  0
 VVP  CONST_19  O1  C2  C9  C6  180.00   0.0  0
 VVP  CONST_20  O1  C2  C9  C8    0.00   0.0  0
 VVP  CONST_21  H6  C5  C6  N1    0.00   0.0  0
 VVP  CONST_22  H9  C8  C7  N1  180.00   0.0  0
 VVP  CONST_23  H4  C3  C4  C5  180.00   0.0  0
 VVP  CONST_24  H7  N1  C6  C5    0.00   0.0  0
 VVP  CONST_25  H5  C4  C5  C6  180.00   0.0  0
 VVP  CONST_26  H8  C7  N1  C6  180.00   0.0  0
 VVP  Var_01    C3  C2  O1  C1   -0.01  30.0  2
 VVP  Var_02    H1  C1  O1  C2  179.27  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
 VVP  plan-1  N1  0.020
 VVP  plan-1  C4  0.020
 VVP  plan-1  C5  0.020
 VVP  plan-1  C6  0.020
 VVP  plan-1  C7  0.020
 VVP  plan-1  C8  0.020
 VVP  plan-1  C2  0.020
 VVP  plan-1  C3  0.020
 VVP  plan-1  C9  0.020
 VVP  plan-1  H7  0.020
 VVP  plan-1  H5  0.020
 VVP  plan-1  H6  0.020
 VVP  plan-1  H8  0.020
 VVP  plan-1  H9  0.020
 VVP  plan-1  H4  0.020
 VVP  plan-1  O1  0.020

