# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:20:35 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c(N)c1c2sccc2
#
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
 WVI  WVI  3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine  ligand  21  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WVI
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
 WVI  C1    C  CH3   0  -0.752  -1.0577   2.5586  -0.4188
 WVI  C4    C  CR5   0   0.513  -1.5788  -1.0362   0.1522
 WVI  C5    C  CR5   0  -0.159  -0.6836  -0.0019  -0.1025
 WVI  C6    C  CR5   0   0.246  -1.4978   1.1586  -0.1629
 WVI  N7    N  N     0  -0.315  -2.7643   0.8646   0.0241
 WVI  C9    C  CR15  0  -0.265   1.4383  -1.0527  -1.0312
 WVI  C10   C  CR5   0  -0.227   0.7485  -0.1290  -0.2918
 WVI  S11   S  S2    0   0.200   1.8547   0.9416   0.5000
 WVI  C12   C  CR15  0  -0.476   3.2197   0.1583  -0.1799
 WVI  N     N  NR15  0  -0.492  -2.7918  -0.4680   0.2187
 WVI  C13   C  CR15  0  -0.177   2.8481  -0.8910  -0.9626
 WVI  H11C  H  HCH3  0   0.244  -0.3881   2.6117  -1.2781
 WVI  H12C  H  HCH3  0   0.251  -1.9161   3.1993  -0.6151
 WVI  H13C  H  HCH3  0   0.246  -0.5192   2.9760   0.4337
 WVI  H31N  H  HNH2  0   0.391  -0.4535  -2.6938   0.1186
 WVI  H32N  H  HNH2  0   0.393  -2.0876  -2.9925   0.0809
 WVI  H     H  HNR5  0   0.414  -3.6688  -0.9298   0.3973
 WVI  H9    H  HCR5  0   0.258   0.9511  -1.8091  -1.6320
 WVI  H13   H  HCR5  0   0.264   3.5520  -1.5195  -1.4889
 WVI  H12   H  HCR5  0   0.292   4.2162   0.5196   0.0212
 WVI  N3    N  NH2   0  -0.850  -1.3641  -2.3653   0.3982

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
 WVI  C1   C6    single    1.490  0.020  1.490
 WVI  N3   C4    single    1.369  0.020  1.369
 WVI  C4   C5    aromatic  1.391  0.020  1.391
 WVI  C4   N     aromatic  1.341  0.020  1.341
 WVI  C5   C6    aromatic  1.419  0.020  1.419
 WVI  C5   C10   single    1.450  0.020  1.450
 WVI  C6   N7    aromatic  1.314  0.020  1.314
 WVI  N7   N     aromatic  1.347  0.020  1.347
 WVI  C9   C10   aromatic  1.370  0.020  1.370
 WVI  C9   C13   aromatic  1.421  0.020  1.421
 WVI  C10  S11   aromatic  1.731  0.020  1.731
 WVI  S11  C12   aromatic  1.714  0.020  1.714
 WVI  C12  C13   aromatic  1.361  0.020  1.361
 WVI  C1   H11C  single    0.970  0.020  1.090
 WVI  C1   H12C  single    0.970  0.020  1.090
 WVI  C1   H13C  single    0.970  0.020  1.090
 WVI  N3   H31N  single    0.890  0.020  1.040
 WVI  N3   H32N  single    0.890  0.020  1.040
 WVI  N    H     single    0.860  0.020  1.020
 WVI  C9   H9    single    0.930  0.020  1.080
 WVI  C13  H13   single    0.930  0.020  1.080
 WVI  C12  H12   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
 WVI  H13C  C1   H12C  107.74  3.000
 WVI  H13C  C1   H11C  107.10  3.000
 WVI  H12C  C1   H11C  108.25  3.000
 WVI  H13C  C1   C6    111.78  3.000
 WVI  H12C  C1   C6    110.55  3.000
 WVI  H11C  C1   C6    111.25  3.000
 WVI  N     C4   C5    106.02  3.000
 WVI  N     C4   N3    122.98  3.000
 WVI  C5    C4   N3    130.84  3.000
 WVI  C10   C5   C6    129.26  3.000
 WVI  C10   C5   C4    126.45  3.000
 WVI  C6    C5   C4    104.27  3.000
 WVI  N7    C6   C5    111.35  3.000
 WVI  N7    C6   C1    121.31  3.000
 WVI  C5    C6   C1    127.33  3.000
 WVI  N     N7   C6    105.17  3.000
 WVI  H9    C9   C13   123.59  3.000
 WVI  H9    C9   C10   123.00  3.000
 WVI  C13   C9   C10   113.38  3.000
 WVI  S11   C10  C9    110.01  3.000
 WVI  S11   C10  C5    121.14  3.000
 WVI  C9    C10  C5    128.82  3.000
 WVI  C12   S11  C10    92.57  3.000
 WVI  H12   C12  C13   128.15  3.000
 WVI  H12   C12  S11   120.56  3.000
 WVI  C13   C12  S11   111.28  3.000
 WVI  H     N    N7    119.80  3.000
 WVI  H     N    C4    127.02  3.000
 WVI  N7    N    C4    113.17  3.000
 WVI  H13   C13  C12   123.42  3.000
 WVI  H13   C13  C9    123.83  3.000
 WVI  C12   C13  C9    112.74  3.000
 WVI  H32N  N3   H31N  110.99  3.000
 WVI  H32N  N3   C4    115.77  3.000
 WVI  H31N  N3   C4    114.11  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
 WVI  CONST_01  N7    C6   C5   C4     0.00   0.0  0
 WVI  CONST_04  C6    N7   N    C4     0.00   0.0  0
 WVI  CONST_05  N7    N    C4   C5     0.00   0.0  0
 WVI  CONST_06  N     N7   C6   C5     0.00   0.0  0
 WVI  CONST_07  C13   C9   C10  C5   180.00   0.0  0
 WVI  CONST_08  C12   S11  C10  C5   180.00   0.0  0
 WVI  CONST_09  N     C4   C5   C6     0.00   0.0  0
 WVI  CONST_12  C10   C5   C6   N7   180.00   0.0  0
 WVI  CONST_13  C12   S11  C10  C9     0.00   0.0  0
 WVI  CONST_14  S11   C12  C13  C9     0.00   0.0  0
 WVI  CONST_15  N     C4   C5   C10  180.00   0.0  0
 WVI  CONST_16  C12   C13  C9   C10    0.00   0.0  0
 WVI  CONST_17  C13   C12  S11  C10    0.00   0.0  0
 WVI  CONST_18  C13   C9   C10  S11    0.00   0.0  0
 WVI  CONST_19  C4    C5   C6   C1   180.00   0.0  0
 WVI  CONST_20  C10   C5   C6   C1     0.00   0.0  0
 WVI  CONST_21  N     N7   C6   C1   180.00   0.0  0
 WVI  CONST_22  C6    C5   C4   N3   180.00   0.0  0
 WVI  CONST_23  C10   C5   C4   N3     0.00   0.0  0
 WVI  CONST_24  N7    N    C4   N3   180.00   0.0  0
 WVI  CONST_25  H     N    C4   C5   180.00   0.0  0
 WVI  CONST_26  H9    C9   C10  C5     0.00   0.0  0
 WVI  CONST_27  H12   C12  C13  C9   180.00   0.0  0
 WVI  CONST_28  H13   C13  C9   C10  180.00   0.0  0
 WVI  Var_01    H11C  C1   C6   C5    47.71  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
 WVI  plan-1  C1    0.020
 WVI  plan-1  C4    0.020
 WVI  plan-1  C5    0.020
 WVI  plan-1  C6    0.020
 WVI  plan-1  N7    0.020
 WVI  plan-1  C10   0.020
 WVI  plan-1  N     0.020
 WVI  plan-1  H     0.020
 WVI  plan-1  N3    0.020
 WVI  plan-2  C5    0.020
 WVI  plan-2  C9    0.020
 WVI  plan-2  C10   0.020
 WVI  plan-2  S11   0.020
 WVI  plan-2  C12   0.020
 WVI  plan-2  C13   0.020
 WVI  plan-2  H9    0.020
 WVI  plan-2  H13   0.020
 WVI  plan-2  H12   0.020
 WVI  plan-3  C4    0.020
 WVI  plan-3  H31N  0.020
 WVI  plan-3  H32N  0.020
 WVI  plan-3  N3    0.020

