# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:02:09 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nn(C(N)=O)c(N)c1C(N)=O
#
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
 63L  63L  5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_63L
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
 63L  C1   C  CR5   0  -0.345   0.6902  -0.6751   0.1140
 63L  C2   C  CR5   0   0.663  -0.6587  -1.0080   0.1983
 63L  C3   C  CR5   0   0.175   0.6979   0.7388  -0.0368
 63L  N6   N  NH2   0  -0.851  -1.2427  -2.2101   0.3431
 63L  C12  C  CH3   0  -0.775   1.3964   3.3698  -0.1687
 63L  C4   C  C     0   0.466   1.8798  -1.5129   0.1752
 63L  N5   N  NR5   0  -0.435  -1.3384   0.1735   0.1252
 63L  N7   N  N     0  -0.338  -0.5010   1.2451  -0.0148
 63L  S8   S  S2    0   0.071   2.1263   1.7174  -0.2126
 63L  N9   N  NH2   0  -0.831   1.7263  -2.7660   0.6692
 63L  O10  O  O     0  -0.484   2.9606  -1.0897  -0.2204
 63L  N13  N  NH2   0  -0.824  -3.0962   1.6407   0.0048
 63L  O14  O  O     0  -0.502  -3.4848  -0.5832   0.2459
 63L  H1   H  HNH2  0   0.405  -0.7296  -3.0101   0.0095
 63L  H2   H  HNH2  0   0.420  -2.2433  -2.2608   0.2326
 63L  H3   H  HCH3  0   0.272   0.9090   3.5638   0.7841
 63L  H4   H  HCH3  0   0.280   2.2250   4.0640  -0.2927
 63L  H5   H  HCH3  0   0.273   0.6871   3.5141  -0.9800
 63L  H6   H  HNH2  0   0.402   2.5646  -3.3065   0.8171
 63L  H7   H  HNH2  0   0.400   0.9804  -2.9673   1.3161
 63L  H8   H  HNH2  0   0.420  -4.0757   1.8692  -0.0044
 63L  H9   H  HNH2  0   0.424  -2.4188   2.3773  -0.1034
 63L  C11  C  C     0   0.715  -2.7301   0.3677   0.1309

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
 63L  N9   C4   single    1.356  0.020  1.356
 63L  S8   C3   single    1.740  0.020  1.740
 63L  S8   C12  single    1.807  0.020  1.807
 63L  C4   O10  double    1.226  0.020  1.226
 63L  C4   C1   single    1.456  0.020  1.456
 63L  C3   C1   aromatic  1.422  0.020  1.422
 63L  C3   N7   aromatic  1.302  0.020  1.302
 63L  C1   C2   aromatic  1.392  0.020  1.392
 63L  N7   N5   aromatic  1.367  0.020  1.367
 63L  C2   N5   aromatic  1.365  0.020  1.365
 63L  C2   N6   single    1.344  0.020  1.344
 63L  N5   C11  single    1.405  0.020  1.405
 63L  C11  N13  single    1.331  0.020  1.331
 63L  C11  O14  double    1.219  0.020  1.219
 63L  N6   H1   single    0.890  0.020  1.040
 63L  N6   H2   single    0.890  0.020  1.040
 63L  C12  H3   single    0.970  0.020  1.090
 63L  C12  H4   single    0.970  0.020  1.090
 63L  C12  H5   single    0.970  0.020  1.090
 63L  N9   H6   single    0.890  0.020  1.040
 63L  N9   H7   single    0.890  0.020  1.040
 63L  N13  H8   single    0.860  0.020  1.020
 63L  N13  H9   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
 63L  C4   C1   C3   124.89  3.000
 63L  C3   C1   C2   104.45  3.000
 63L  C4   C1   C2   130.65  3.000
 63L  N5   C2   N6   124.29  3.000
 63L  N6   C2   C1   129.90  3.000
 63L  N5   C2   C1   105.80  3.000
 63L  S8   C3   N7   122.61  3.000
 63L  N7   C3   C1   112.33  3.000
 63L  S8   C3   C1   125.05  3.000
 63L  H2   N6   H1   115.44  3.000
 63L  H2   N6   C2   117.67  3.000
 63L  H1   N6   C2   116.95  3.000
 63L  H5   C12  H4   109.09  3.000
 63L  H5   C12  H3   109.74  3.000
 63L  H4   C12  H3   109.11  3.000
 63L  H5   C12  S8   111.51  3.000
 63L  H4   C12  S8   105.85  3.000
 63L  H3   C12  S8   111.43  3.000
 63L  O10  C4   N9   122.43  3.000
 63L  O10  C4   C1   120.52  3.000
 63L  N9   C4   C1   117.04  3.000
 63L  N7   N5   C11  119.92  3.000
 63L  C11  N5   C2   127.78  3.000
 63L  N7   N5   C2   112.26  3.000
 63L  N5   N7   C3   105.13  3.000
 63L  C12  S8   C3   100.38  3.000
 63L  H7   N9   H6   114.47  3.000
 63L  H7   N9   C4   120.16  3.000
 63L  H6   N9   C4   117.05  3.000
 63L  H9   N13  H8   119.23  3.000
 63L  H9   N13  C11  121.68  3.000
 63L  H8   N13  C11  119.08  3.000
 63L  O14  C11  N13  125.79  3.000
 63L  O14  C11  N5   120.37  3.000
 63L  N13  C11  N5   113.85  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
 63L  CONST_01  N5   N7   C3   C1     0.00   0.0  0
 63L  CONST_02  N7   N5   C2   C1     0.00   0.0  0
 63L  CONST_03  N7   C3   C1   C2     0.00   0.0  0
 63L  CONST_04  C3   N7   N5   C2     0.00   0.0  0
 63L  CONST_05  N5   C2   C1   C3     0.00   0.0  0
 63L  CONST_06  C11  N5   C2   C1   180.00   0.0  0
 63L  CONST_07  S8   C3   C1   C2   180.00   0.0  0
 63L  CONST_08  N6   C2   C1   C3   180.00   0.0  0
 63L  CONST_09  C11  N5   N7   C3   180.00   0.0  0
 63L  CONST_10  N7   N5   C2   N6   180.00   0.0  0
 63L  CONST_11  N7   C3   C1   C4   180.00   0.0  0
 63L  CONST_12  N5   C2   C1   C4   180.00   0.0  0
 63L  CONST_13  S8   C3   N7   N5   180.00   0.0  0
 63L  CONST_14  O14  C11  N5   C2     0.00   0.0  0
 63L  CONST_15  O14  C11  N5   N7   180.00   0.0  0
 63L  CONST_16  N13  C11  N5   C2   180.00   0.0  0
 63L  CONST_17  N13  C11  N5   N7     0.00   0.0  0
 63L  CONST_19  H2   N6   C2   C1   180.00   0.0  0
 63L  CONST_20  H6   N9   C4   C1   180.00   0.0  0
 63L  CONST_22  H8   N13  C11  N5   180.00   0.0  0
 63L  CONST_23  H9   N13  C11  N5     0.00   0.0  0
 63L  Var_01    N9   C4   C1   C2   -16.17  30.0  2
 63L  Var_02    N7   C3   S8   C12    5.05  30.0  2
 63L  Var_03    H3   C12  S8   C3    62.57  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
 63L  plan-1  C1   0.020
 63L  plan-1  C4   0.020
 63L  plan-1  N9   0.020
 63L  plan-1  O10  0.020
 63L  plan-1  H6   0.020
 63L  plan-1  H7   0.020
 63L  plan-2  C1   0.020
 63L  plan-2  C2   0.020
 63L  plan-2  C3   0.020
 63L  plan-2  N6   0.020
 63L  plan-2  C4   0.020
 63L  plan-2  N5   0.020
 63L  plan-2  N7   0.020
 63L  plan-2  S8   0.020
 63L  plan-2  N13  0.020
 63L  plan-2  O14  0.020
 63L  plan-2  H8   0.020
 63L  plan-2  H9   0.020
 63L  plan-2  C11  0.020
 63L  plan-3  C2   0.020
 63L  plan-3  N6   0.020
 63L  plan-3  H1   0.020
 63L  plan-3  H2   0.020

