# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:40:42 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 4-methyl-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c[nH]nc1
#
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
 4PZ  4PZ  '4-methyl-1H-pyrazole     '  ligand  12  6  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4PZ
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
 4PZ  C3    C  CR15  0  -0.011  -0.1281  -1.1028   0.0728
 4PZ  N2    N  NR15  0  -0.423  -1.3822  -0.6201   0.0128
 4PZ  N1    N  N     0  -0.278  -1.4253   0.7022  -0.0675
 4PZ  C4    C  CR5   0  -0.129   0.7193  -0.0176   0.0275
 4PZ  C19   C  CH3   0  -0.736   2.2112  -0.0098   0.0572
 4PZ  C5    C  CR15  0  -0.093  -0.1592   1.0809  -0.0600
 4PZ  H3    H  HCR5  0   0.282   0.0729  -2.1598   0.1417
 4PZ  HN2   H  HNR5  0   0.417  -2.2381  -1.1509   0.0278
 4PZ  H19   H  HCH3  0   0.240   2.6337   0.3181  -0.8941
 4PZ  H19A  H  HCH3  0   0.240   2.5929   0.6630   0.8261
 4PZ  H19B  H  HCH3  0   0.241   2.6063  -1.0033   0.2653
 4PZ  H5    H  HCR5  0   0.250   0.0953   2.1295  -0.1157

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
 4PZ  C3   N2    aromatic  1.345  0.020  1.345
 4PZ  C3   C4    aromatic  1.378  0.020  1.378
 4PZ  N2   N1    aromatic  1.325  0.020  1.325
 4PZ  N1   C5    aromatic  1.322  0.020  1.322
 4PZ  C4   C19   single    1.492  0.020  1.492
 4PZ  C4   C5    aromatic  1.409  0.020  1.409
 4PZ  C3   H3    single    0.930  0.020  1.080
 4PZ  N2   HN2   single    0.860  0.020  1.020
 4PZ  C19  H19   single    0.970  0.020  1.090
 4PZ  C19  H19A  single    0.970  0.020  1.090
 4PZ  C19  H19B  single    0.970  0.020  1.090
 4PZ  C5   H5    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
 4PZ  H3    C3   C4    131.28  3.000
 4PZ  H3    C3   N2    121.90  3.000
 4PZ  C4    C3   N2    106.82  3.000
 4PZ  HN2   N2   N1    119.94  3.000
 4PZ  HN2   N2   C3    127.05  3.000
 4PZ  N1    N2   C3    113.01  3.000
 4PZ  C5    N1   N2    104.74  3.000
 4PZ  C5    C4   C19   128.34  3.000
 4PZ  C5    C4   C3    103.45  3.000
 4PZ  C19   C4   C3    128.21  3.000
 4PZ  H19B  C19  H19A  107.52  3.000
 4PZ  H19B  C19  H19   107.47  3.000
 4PZ  H19A  C19  H19   107.09  3.000
 4PZ  H19B  C19  C4    111.20  3.000
 4PZ  H19A  C19  C4    111.54  3.000
 4PZ  H19   C19  C4    111.79  3.000
 4PZ  H5    C5   C4    127.80  3.000
 4PZ  H5    C5   N1    120.23  3.000
 4PZ  C4    C5   N1    111.98  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
 4PZ  CONST_01  C5   N1   N2  C3    0.00   0.0  0
 4PZ  CONST_02  N1   C5   C4  C3    0.00   0.0  0
 4PZ  CONST_03  C5   C4   C3  N2    0.00   0.0  0
 4PZ  CONST_04  C4   C5   N1  N2    0.00   0.0  0
 4PZ  CONST_05  C4   C3   N2  N1    0.00   0.0  0
 4PZ  CONST_06  C19  C4   C3  N2  180.00   0.0  0
 4PZ  CONST_07  C19  C4   C5  N1  180.00   0.0  0
 4PZ  CONST_08  H5   C5   C4  C3  180.00   0.0  0
 4PZ  CONST_09  H3   C3   N2  N1  180.00   0.0  0
 4PZ  CONST_10  HN2  N2   C3  C4  180.00   0.0  0
 4PZ  Var_01    H19  C19  C4  C3  112.05  30.0  2

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
 4PZ  plan-1  C3   0.020
 4PZ  plan-1  N2   0.020
 4PZ  plan-1  N1   0.020
 4PZ  plan-1  C4   0.020
 4PZ  plan-1  C19  0.020
 4PZ  plan-1  C5   0.020
 4PZ  plan-1  H3   0.020
 4PZ  plan-1  HN2  0.020
 4PZ  plan-1  H5   0.020

