# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:15:04 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 3-methyl-4-phenyl-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]cc1c2ccccc2
#
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
 GVG  GVG  3-methyl-4-phenyl-1H-pyrazole  ligand  22  12  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVG
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
 GVG  C1    C  CR5   0   0.234   1.6372   4.7984   3.0589
 GVG  C2    C  CH3   0  -0.760   1.6871   5.8384   1.9918
 GVG  C3    C  CR5   0  -0.150   1.4052   3.4041   2.9290
 GVG  C6    C  CR6   0   0.077   1.1531   2.6094   1.7262
 GVG  C7    C  CR16  0  -0.329   1.7658   2.9101   0.5074
 GVG  C8    C  CR16  0  -0.327   0.2918   1.5088   1.7759
 GVG  C9    C  CR16  0  -0.237   1.5228   2.1413  -0.6225
 GVG  C10   C  CR16  0  -0.237   0.0572   0.7342   0.6501
 GVG  C11   C  CR16  0  -0.274   0.6687   1.0488  -0.5572
 GVG  C12   C  CR15  0   0.005   1.4382   2.9366   4.2286
 GVG  N13   N  NR15  0  -0.431   1.6737   3.9957   5.0104
 GVG  N3    N  N     0  -0.290   1.7913   5.1302   4.3286
 GVG  H2C1  H  HCH3  0   0.247   0.8952   5.6909   1.2576
 GVG  H2C2  H  HCH3  0   0.255   1.5713   6.8317   2.4230
 GVG  H2C3  H  HCH3  0   0.248   2.6356   5.8244   1.4519
 GVG  H12   H  HCR5  0   0.288   1.3280   1.9427   4.6315
 GVG  H7    H  HCR6  0   0.248   2.4572   3.7393   0.4398
 GVG  H8    H  HCR6  0   0.247  -0.2114   1.2642   2.7037
 GVG  H9    H  HCR6  0   0.255   2.0121   2.3931  -1.5548
 GVG  H10   H  HCR6  0   0.255  -0.6135  -0.1129   0.7140
 GVG  H11   H  HCR6  0   0.255   0.4810   0.4485  -1.4380
 GVG  H13   H  HNR5  0   0.420   1.7597   4.0011   6.0138

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
 GVG  C1   C2    single    1.491  0.020  1.491
 GVG  C1   C3    single    1.419  0.020  1.419
 GVG  C3   C6    single    1.464  0.020  1.464
 GVG  C6   C7    aromatic  1.397  0.020  1.397
 GVG  C6   C8    aromatic  1.398  0.020  1.398
 GVG  C7   C9    aromatic  1.388  0.020  1.388
 GVG  C8   C10   aromatic  1.386  0.020  1.386
 GVG  C9   C11   aromatic  1.388  0.020  1.388
 GVG  C10  C11   aromatic  1.389  0.020  1.389
 GVG  C3   C12   double    1.382  0.020  1.382
 GVG  C12  N13   single    1.337  0.020  1.337
 GVG  C1   N3    double    1.321  0.020  1.321
 GVG  N13  N3    single    1.329  0.020  1.329
 GVG  C2   H2C1  single    0.970  0.020  1.090
 GVG  C2   H2C2  single    0.970  0.020  1.090
 GVG  C2   H2C3  single    0.970  0.020  1.090
 GVG  C12  H12   single    0.930  0.020  1.080
 GVG  C7   H7    single    0.930  0.020  1.080
 GVG  C8   H8    single    0.930  0.020  1.080
 GVG  C9   H9    single    0.930  0.020  1.080
 GVG  C10  H10   single    0.930  0.020  1.080
 GVG  C11  H11   single    0.930  0.020  1.080
 GVG  N13  H13   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
 GVG  N3    C1   C3    110.71  3.000
 GVG  N3    C1   C2    120.58  3.000
 GVG  C3    C1   C2    128.70  3.000
 GVG  H2C3  C2   H2C2  107.45  3.000
 GVG  H2C3  C2   H2C1  107.25  3.000
 GVG  H2C2  C2   H2C1  108.23  3.000
 GVG  H2C3  C2   C1    111.97  3.000
 GVG  H2C2  C2   C1    110.44  3.000
 GVG  H2C1  C2   C1    111.31  3.000
 GVG  C12   C3   C6    126.41  3.000
 GVG  C12   C3   C1    104.03  3.000
 GVG  C6    C3   C1    129.55  3.000
 GVG  C8    C6   C7    118.07  3.000
 GVG  C8    C6   C3    120.28  3.000
 GVG  C7    C6   C3    121.64  3.000
 GVG  H7    C7   C9    119.05  3.000
 GVG  H7    C7   C6    119.99  3.000
 GVG  C9    C7   C6    120.95  3.000
 GVG  H8    C8   C10   119.38  3.000
 GVG  H8    C8   C6    119.62  3.000
 GVG  C10   C8   C6    121.00  3.000
 GVG  H9    C9   C11   120.11  3.000
 GVG  H9    C9   C7    119.54  3.000
 GVG  C11   C9   C7    120.35  3.000
 GVG  H10   C10  C11   120.08  3.000
 GVG  H10   C10  C8    119.61  3.000
 GVG  C11   C10  C8    120.31  3.000
 GVG  H11   C11  C10   120.35  3.000
 GVG  H11   C11  C9    120.33  3.000
 GVG  C10   C11  C9    119.33  3.000
 GVG  H12   C12  N13   121.98  3.000
 GVG  H12   C12  C3    131.38  3.000
 GVG  N13   C12  C3    106.63  3.000
 GVG  H13   N13  N3    119.94  3.000
 GVG  H13   N13  C12   127.00  3.000
 GVG  N3    N13  C12   113.06  3.000
 GVG  N13   N3   C1    105.56  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
 GVG  CONST_01  C11   C9   C7   C6    0.00   0.0  0
 GVG  CONST_02  C11   C10  C8   C6    0.00   0.0  0
 GVG  CONST_03  C10   C8   C6   C7    0.00   0.0  0
 GVG  CONST_04  C10   C11  C9   C7    0.00   0.0  0
 GVG  CONST_05  C9    C7   C6   C8    0.00   0.0  0
 GVG  CONST_06  C9    C11  C10  C8    0.00   0.0  0
 GVG  CONST_07  C9    C7   C6   C3  180.00   0.0  0
 GVG  CONST_08  C10   C8   C6   C3  180.00   0.0  0
 GVG  CONST_09  H7    C7   C6   C3    0.00   0.0  0
 GVG  CONST_10  H8    C8   C6   C3    0.00   0.0  0
 GVG  CONST_11  H9    C9   C7   C6  180.00   0.0  0
 GVG  CONST_12  H10   C10  C8   C6  180.00   0.0  0
 GVG  CONST_13  H11   C11  C9   C7  180.00   0.0  0
 GVG  Var_01    C7    C6   C3   C1   35.06  30.0  2
 GVG  Var_02    H2C1  C2   C1   C3   41.98  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
 GVG  plan-1  C1   0.020
 GVG  plan-1  C2   0.020
 GVG  plan-1  C3   0.020
 GVG  plan-1  C6   0.020
 GVG  plan-1  C12  0.020
 GVG  plan-1  N13  0.020
 GVG  plan-1  N3   0.020
 GVG  plan-1  H12  0.020
 GVG  plan-1  H13  0.020
 GVG  plan-2  C3   0.020
 GVG  plan-2  C6   0.020
 GVG  plan-2  C7   0.020
 GVG  plan-2  C8   0.020
 GVG  plan-2  C9   0.020
 GVG  plan-2  C10  0.020
 GVG  plan-2  C11  0.020
 GVG  plan-2  H7   0.020
 GVG  plan-2  H8   0.020
 GVG  plan-2  H9   0.020
 GVG  plan-2  H10  0.020
 GVG  plan-2  H11  0.020

