# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 22:47:51 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-[(4-methoxyphenyl)methyl]-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cn2cnnn2)cc1
#
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
 8S4  8S4  1-[(4-methoxyphenyl)methyl]-1H-tetrazole  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8S4
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
 8S4  N1   N  NR5   0  -0.262   2.3949   0.2361   0.3436
 8S4  N3   N  N     0  -0.132   3.4495  -1.2680  -0.6452
 8S4  C4   C  CR16  0  -0.274  -0.7945  -0.3962   1.3178
 8S4  C5   C  CR6   0   0.102   0.0037   0.5790   0.7407
 8S4  C6   C  CH2   0  -0.414   1.4005   0.8227   1.2325
 8S4  C7   C  CR15  0   0.165   3.2568   0.8235  -0.4840
 8S4  C8   C  CR16  0  -0.266  -0.5139   1.3178  -0.3229
 8S4  C1   C  CH3   0  -0.437  -4.6747  -1.0309  -0.1646
 8S4  C2   C  CR6   0   0.380  -2.5893   0.1019  -0.2043
 8S4  C3   C  CR16  0  -0.373  -2.0838  -0.6410   0.8593
 8S4  N2   N  N     0  -0.340   3.9252  -0.1120  -1.1088
 8S4  N4   N  N     0  -0.075   2.5339  -1.0730   0.2213
 8S4  C9   C  CR16  0  -0.329  -1.7903   1.0866  -0.7944
 8S4  H1   H  HCR6  0   0.262  -0.4151  -0.9818   2.1466
 8S4  H2   H  HCH2  0   0.305   1.5537   0.4012   2.2249
 8S4  H3   H  HCH2  0   0.301   1.6275   1.8864   1.2902
 8S4  H4   H  HCR5  0   0.327   3.3695   1.8889  -0.5965
 8S4  H5   H  HCR6  0   0.258   0.0872   2.0895  -0.7895
 8S4  H6   H  HCH3  0   0.261  -5.6082  -0.9771  -0.7192
 8S4  H7   H  HCH3  0   0.230  -4.2625  -2.0382  -0.2663
 8S4  H8   H  HCH3  0   0.230  -4.8807  -0.8389   0.8914
 8S4  H9   H  HCR6  0   0.282  -2.6735  -1.4071   1.3429
 8S4  H10  H  HCR6  0   0.267  -2.1836   1.6687  -1.6185
 8S4  O1   O  O2    0  -0.468  -3.8200  -0.0515  -0.7224

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
 8S4  C1  O1   single    1.414  0.020  1.414
 8S4  O1  C2   single    1.344  0.020  1.344
 8S4  C3  C2   aromatic  1.392  0.020  1.392
 8S4  C3  C4   aromatic  1.390  0.020  1.390
 8S4  C2  C9   aromatic  1.399  0.020  1.399
 8S4  N3  N2   aromatic  1.333  0.020  1.333
 8S4  N3  N4   aromatic  1.276  0.020  1.276
 8S4  C4  C5   aromatic  1.386  0.020  1.386
 8S4  N2  C7   aromatic  1.309  0.020  1.309
 8S4  N4  N1   aromatic  1.322  0.020  1.322
 8S4  C9  C8   aromatic  1.380  0.020  1.380
 8S4  C7  N1   aromatic  1.332  0.020  1.332
 8S4  C5  C8   aromatic  1.395  0.020  1.395
 8S4  C5  C6   single    1.501  0.020  1.501
 8S4  N1  C6   single    1.457  0.020  1.457
 8S4  C4  H1   single    0.930  0.020  1.080
 8S4  C6  H2   single    0.970  0.020  1.090
 8S4  C6  H3   single    0.970  0.020  1.090
 8S4  C7  H4   single    0.930  0.020  1.080
 8S4  C8  H5   single    0.930  0.020  1.080
 8S4  C1  H6   single    0.970  0.020  1.090
 8S4  C1  H7   single    0.970  0.020  1.090
 8S4  C1  H8   single    0.970  0.020  1.090
 8S4  C3  H9   single    0.930  0.020  1.080
 8S4  C9  H10  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
 8S4  N4   N1  C7  108.13  3.000
 8S4  C7   N1  C6  130.04  3.000
 8S4  N4   N1  C6  121.79  3.000
 8S4  N4   N3  N2  111.09  3.000
 8S4  H1   C4  C3  118.81  3.000
 8S4  H1   C4  C5  119.81  3.000
 8S4  C3   C4  C5  121.38  3.000
 8S4  C8   C5  C6  120.62  3.000
 8S4  C6   C5  C4  120.92  3.000
 8S4  C8   C5  C4  118.46  3.000
 8S4  H3   C6  H2  107.48  3.000
 8S4  H3   C6  C5  111.71  3.000
 8S4  H2   C6  C5  111.51  3.000
 8S4  H3   C6  N1  106.46  3.000
 8S4  H2   C6  N1  107.71  3.000
 8S4  C5   C6  N1  111.71  3.000
 8S4  H4   C7  N2  127.14  3.000
 8S4  H4   C7  N1  124.68  3.000
 8S4  N2   C7  N1  108.18  3.000
 8S4  H5   C8  C9  119.03  3.000
 8S4  H5   C8  C5  119.98  3.000
 8S4  C9   C8  C5  121.00  3.000
 8S4  H8   C1  H7  108.83  3.000
 8S4  H8   C1  H6  108.81  3.000
 8S4  H7   C1  H6  108.78  3.000
 8S4  H8   C1  O1  111.92  3.000
 8S4  H7   C1  O1  111.94  3.000
 8S4  H6   C1  O1  106.47  3.000
 8S4  C9   C2  C3  119.37  3.000
 8S4  C9   C2  O1  116.16  3.000
 8S4  C3   C2  O1  124.47  3.000
 8S4  H9   C3  C2  121.45  3.000
 8S4  H9   C3  C4  118.90  3.000
 8S4  C2   C3  C4  119.65  3.000
 8S4  C7   N2  N3  105.76  3.000
 8S4  N3   N4  N1  106.84  3.000
 8S4  H10  C9  C2  119.47  3.000
 8S4  H10  C9  C8  120.38  3.000
 8S4  C2   C9  C8  120.14  3.000
 8S4  C2   O1  C1  118.71  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
 8S4  CONST_01  N2   N3  N4  N1    0.00   0.0  0
 8S4  CONST_02  N3   N2  C7  N1    0.00   0.0  0
 8S4  CONST_03  C7   N1  N4  N3    0.00   0.0  0
 8S4  CONST_04  C9   C2  C3  C4    0.00   0.0  0
 8S4  CONST_05  C9   C8  C5  C4    0.00   0.0  0
 8S4  CONST_06  C2   C3  C4  C5    0.00   0.0  0
 8S4  CONST_07  C2   C9  C8  C5    0.00   0.0  0
 8S4  CONST_08  N4   N3  N2  C7    0.00   0.0  0
 8S4  CONST_09  C3   C2  C9  C8    0.00   0.0  0
 8S4  CONST_10  C3   C4  C5  C8    0.00   0.0  0
 8S4  CONST_11  N4   N1  C7  N2    0.00   0.0  0
 8S4  CONST_12  C6   N1  N4  N3  180.00   0.0  0
 8S4  CONST_13  O1   C2  C3  C4  180.00   0.0  0
 8S4  CONST_14  C3   C4  C5  C6  180.00   0.0  0
 8S4  CONST_15  C9   C8  C5  C6  180.00   0.0  0
 8S4  CONST_16  N2   C7  N1  C6  180.00   0.0  0
 8S4  CONST_17  O1   C2  C9  C8  180.00   0.0  0
 8S4  CONST_18  H4   C7  N2  N3  180.00   0.0  0
 8S4  CONST_19  H5   C8  C5  C4  180.00   0.0  0
 8S4  CONST_20  H9   C3  C4  C5  180.00   0.0  0
 8S4  CONST_21  H10  C9  C8  C5  180.00   0.0  0
 8S4  CONST_22  H1   C4  C5  C8  180.00   0.0  0
 8S4  Var_01    C4   C5  C6  N1  102.59  30.0  2
 8S4  Var_02    N4   N1  C6  C5  -68.60  30.0  2
 8S4  Var_03    C3   C2  O1  C1   -0.12  30.0  2
 8S4  Var_04    H6   C1  O1  C2  179.39  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
 8S4  plan-1  N1   0.020
 8S4  plan-1  N3   0.020
 8S4  plan-1  C6   0.020
 8S4  plan-1  C7   0.020
 8S4  plan-1  N2   0.020
 8S4  plan-1  N4   0.020
 8S4  plan-1  H4   0.020
 8S4  plan-2  C4   0.020
 8S4  plan-2  C5   0.020
 8S4  plan-2  C6   0.020
 8S4  plan-2  C8   0.020
 8S4  plan-2  C2   0.020
 8S4  plan-2  C3   0.020
 8S4  plan-2  C9   0.020
 8S4  plan-2  H1   0.020
 8S4  plan-2  H5   0.020
 8S4  plan-2  H9   0.020
 8S4  plan-2  H10  0.020
 8S4  plan-2  O1   0.020

