# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:38:38 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: ~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(N[S](C)(=O)=O)c1C
#
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
 HZ5  HZ5  ~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide  ligand  26  13  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HZ5
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
 HZ5  C12  C  CR5   0   0.429  7.7174  49.9906  65.2034
 HZ5  C13  C  CH3   0  -0.740  8.1159  48.9429  64.2313
 HZ5  C14  C  CH3   0  -0.523  6.6962  48.4280  66.8509
 HZ5  C16  C  CH3   0  -0.737  7.1872  53.2462  66.8339
 HZ5  O1   O  OS    0  -0.590  8.2838  54.1157  62.6335
 HZ5  S    S  S     0   1.135  7.5390  52.6901  62.8836
 HZ5  O    O  OS    0  -0.706  6.2206  52.9186  63.4987
 HZ5  N3   N  NC1   0  -0.851  8.5095  52.1439  64.1886
 HZ5  C11  C  CR5   0  -0.060  7.8837  51.3644  65.1752
 HZ5  C15  C  CR5   0   0.277  7.2955  51.8386  66.3642
 HZ5  N5   N  N     0  -0.315  6.8124  50.8310  67.0645
 HZ5  N4   N  NR5   0  -0.322  7.0800  49.7275  66.3568
 HZ5  H1   H  HCH3  0   0.261  8.7558  48.1852  64.6869
 HZ5  H2   H  HCH3  0   0.264  7.2462  48.4318  63.8151
 HZ5  H3   H  HCH3  0   0.255  8.6656  49.3851  63.4023
 HZ5  H4   H  HCH3  0   0.270  6.1802  48.5625  67.7966
 HZ5  H5   H  HCH3  0   0.255  6.0264  47.9273  66.1526
 HZ5  H6   H  HCH3  0   0.254  7.5697  47.7970  67.0135
 HZ5  H7   H  HCH3  0   0.246  6.7220  53.2903  67.8175
 HZ5  H8   H  HCH3  0   0.241  8.1687  53.7176  66.9024
 HZ5  H9   H  HCH3  0   0.245  6.5893  53.8443  66.1462
 HZ5  H12  H  HNC1  0   0.400  9.3892  51.7731  63.8447
 HZ5  C1   C  CH3   0  -0.420  8.2790  55.1001  63.6742
 HZ5  H10  H  HCH3  0   0.240  8.7811  54.7356  64.5694
 HZ5  H11  H  HCH3  0   0.257  8.8242  55.9526  63.2776
 HZ5  H13  H  HCH3  0   0.235  7.2649  55.4110  63.9249

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
 HZ5  O1   S    double    1.628  0.020  1.628
 HZ5  S    O    double    1.473  0.020  1.473
 HZ5  S    N3   single    1.716  0.020  1.716
 HZ5  C13  C12  single    1.484  0.020  1.484
 HZ5  N3   C11  single    1.404  0.020  1.404
 HZ5  C12  C11  aromatic  1.384  0.020  1.384
 HZ5  C12  N4   aromatic  1.344  0.020  1.344
 HZ5  C11  C15  aromatic  1.409  0.020  1.409
 HZ5  N4   C14  single    1.442  0.020  1.442
 HZ5  N4   N5   aromatic  1.338  0.020  1.338
 HZ5  C15  N5   aromatic  1.319  0.020  1.319
 HZ5  C15  C16  single    1.488  0.020  1.488
 HZ5  C13  H1   single    0.970  0.020  1.090
 HZ5  C13  H2   single    0.970  0.020  1.090
 HZ5  C13  H3   single    0.970  0.020  1.090
 HZ5  C14  H4   single    0.970  0.020  1.090
 HZ5  C14  H5   single    0.970  0.020  1.090
 HZ5  C14  H6   single    0.970  0.020  1.090
 HZ5  C16  H7   single    0.970  0.020  1.090
 HZ5  C16  H8   single    0.970  0.020  1.090
 HZ5  C16  H9   single    0.970  0.020  1.090
 HZ5  N3   H12  single    0.890  0.020  1.040
 HZ5  S    C1   single    2.642  0.020  2.642
 HZ5  C1   H10  single    0.970  0.020  1.090
 HZ5  C1   H11  single    0.970  0.020  1.090
 HZ5  C1   H13  single    0.970  0.020  1.090

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
 HZ5  N4   C12  C11  105.59  3.000
 HZ5  N4   C12  C13  123.47  3.000
 HZ5  C11  C12  C13  130.94  3.000
 HZ5  H3   C13  H2   107.60  3.000
 HZ5  H3   C13  H1   107.69  3.000
 HZ5  H2   C13  H1   107.54  3.000
 HZ5  H3   C13  C12  110.35  3.000
 HZ5  H2   C13  C12  111.50  3.000
 HZ5  H1   C13  C12  111.97  3.000
 HZ5  H6   C14  H5   108.81  3.000
 HZ5  H6   C14  H4   108.83  3.000
 HZ5  H5   C14  H4   108.85  3.000
 HZ5  H6   C14  N4   111.07  3.000
 HZ5  H5   C14  N4   110.98  3.000
 HZ5  H4   C14  N4   108.26  3.000
 HZ5  H9   C16  H8   107.21  3.000
 HZ5  H9   C16  H7   108.26  3.000
 HZ5  H8   C16  H7   108.07  3.000
 HZ5  H9   C16  C15  111.09  3.000
 HZ5  H8   C16  C15  111.29  3.000
 HZ5  H7   C16  C15  110.77  3.000
 HZ5  C1   S    N3    84.51  3.000
 HZ5  C1   S    O     89.09  3.000
 HZ5  N3   S    O    103.77  3.000
 HZ5  C1   S    O1    28.23  3.000
 HZ5  N3   S    O1    97.86  3.000
 HZ5  O    S    O1   109.75  3.000
 HZ5  H12  N3   C11  114.93  3.000
 HZ5  H12  N3   S    110.42  3.000
 HZ5  C11  N3   S    117.32  3.000
 HZ5  C15  C11  N3   126.31  3.000
 HZ5  C15  C11  C12  105.47  3.000
 HZ5  N3   C11  C12  128.22  3.000
 HZ5  N5   C15  C11  110.12  3.000
 HZ5  N5   C15  C16  121.91  3.000
 HZ5  C11  C15  C16  127.97  3.000
 HZ5  N4   N5   C15  106.02  3.000
 HZ5  N5   N4   C14  120.57  3.000
 HZ5  N5   N4   C12  112.79  3.000
 HZ5  C14  N4   C12  126.63  3.000
 HZ5  H13  C1   H11  109.08  3.000
 HZ5  H13  C1   H10  109.59  3.000
 HZ5  H11  C1   H10  109.33  3.000
 HZ5  H13  C1   S     93.92  3.000
 HZ5  H11  C1   S    138.31  3.000
 HZ5  H10  C1   S     94.01  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
 HZ5  CONST_01  N5   C15  C11  C12     0.00   0.0  0
 HZ5  CONST_02  C15  N5   N4   C12     0.00   0.0  0
 HZ5  CONST_03  N5   N4   C12  C11     0.00   0.0  0
 HZ5  CONST_04  N4   N5   C15  C11     0.00   0.0  0
 HZ5  CONST_05  N4   C12  C11  C15     0.00   0.0  0
 HZ5  CONST_06  C16  C15  C11  C12   180.00   0.0  0
 HZ5  CONST_07  C15  C11  C12  C13   180.00   0.0  0
 HZ5  CONST_08  N5   N4   C12  C13   180.00   0.0  0
 HZ5  CONST_09  C11  C12  N4   C14   180.00   0.0  0
 HZ5  CONST_10  C15  N5   N4   C14   180.00   0.0  0
 HZ5  CONST_11  N4   N5   C15  C16   180.00   0.0  0
 HZ5  CONST_12  N4   C12  C11  N3    180.00   0.0  0
 HZ5  CONST_13  N5   C15  C11  N3    180.00   0.0  0
 HZ5  Var_01    H4   C14  N4   C12  -178.73  30.0  2
 HZ5  Var_02    H1   C13  C12  C11   123.04  30.0  2
 HZ5  Var_03    H7   C16  C15  C11  -177.19  30.0  2
 HZ5  Var_04    C11  N3   S    O1    146.64  30.0  3
 HZ5  Var_05    H10  C1   S    O1   -124.89  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
 HZ5  plan-1  C12  0.020
 HZ5  plan-1  C13  0.020
 HZ5  plan-1  C14  0.020
 HZ5  plan-1  C16  0.020
 HZ5  plan-1  N3   0.020
 HZ5  plan-1  C11  0.020
 HZ5  plan-1  C15  0.020
 HZ5  plan-1  N5   0.020
 HZ5  plan-1  N4   0.020
 HZ5  plan-2  S    0.020
 HZ5  plan-2  N3   0.020
 HZ5  plan-2  C11  0.020
 HZ5  plan-2  H12  0.020

