# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 05:23:21 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1N[S](O)(=O)=O)c2ccccc2
#
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
 UN3  UN3  '(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid'  ligand  28  17  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UN3
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
 UN3  O3   O  OS    0  -0.709  -2.9490  -1.6425  -0.3801
 UN3  S1   S  S     0   1.564  -3.3901  -0.1062  -0.4065
 UN3  O1   O  OS    0  -0.635  -3.0234   0.4594  -1.6828
 UN3  O2   O  OS    0  -0.631  -4.7404   0.0069   0.0850
 UN3  N3   N  NC1   0  -0.861  -2.3930   0.5140   0.7384
 UN3  C5   C  CR5   0   0.588  -1.0240   0.6007   0.4701
 UN3  N2   N  NR5   0  -0.268  -0.4752   1.7610   0.0532
 UN3  C4   C  CH3   0  -0.523  -1.1586   3.0046  -0.2240
 UN3  N1   N  N     0  -0.308   0.8290   1.6484  -0.1142
 UN3  C6   C  CR15  0  -0.519  -0.0070  -0.3157   0.5866
 UN3  C3   C  CR5   0   0.294   1.1430   0.3987   0.2097
 UN3  C2   C  CR6   0   0.066   2.5292  -0.0715   0.1517
 UN3  C7   C  CR16  0  -0.331   2.8284  -1.4216   0.3370
 UN3  C8   C  CR16  0  -0.235   4.1400  -1.8708   0.2885
 UN3  C9   C  CR16  0  -0.268   5.1767  -0.9782   0.0517
 UN3  C10  C  CR16  0  -0.238   4.8881   0.3681  -0.1377
 UN3  C1   C  CR16  0  -0.294   3.5785   0.8186  -0.0868
 UN3  HO3  H  H     0   0.508  -3.2944  -2.1321  -1.1465
 UN3  HN3  H  HNC1  0   0.443  -2.6625   0.2905   1.6917
 UN3  H41  H  HCH3  0   0.261  -1.7753   2.9198  -1.1163
 UN3  H42  H  HCH3  0   0.264  -1.7851   3.2865   0.6187
 UN3  H43  H  HCH3  0   0.273  -0.4059   3.7702  -0.3804
 UN3  H6   H  HCR5  0   0.282  -0.0956  -1.3390   0.9111
 UN3  H7   H  HCR6  0   0.252   2.0336  -2.1349   0.5155
 UN3  H8   H  HCR6  0   0.258   4.3498  -2.9228   0.4322
 UN3  H9   H  HCR6  0   0.257   6.2007  -1.3267   0.0159
 UN3  H10  H  HCR6  0   0.257   5.6890   1.0728  -0.3209
 UN3  H1   H  HCR6  0   0.252   3.3696   1.8708  -0.2289

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
 UN3  O3   S1   single    1.599  0.020  1.599
 UN3  O3   HO3  single    0.850  0.020  0.980
 UN3  S1   O1   double    1.443  0.020  1.443
 UN3  S1   O2   double    1.441  0.020  1.441
 UN3  S1   N3   single    1.640  0.020  1.640
 UN3  N3   C5   single    1.398  0.020  1.398
 UN3  N3   HN3  single    0.890  0.020  1.040
 UN3  C5   N2   aromatic  1.350  0.020  1.350
 UN3  C5   C6   aromatic  1.374  0.020  1.374
 UN3  N2   C4   single    1.446  0.020  1.446
 UN3  N2   N1   aromatic  1.320  0.020  1.320
 UN3  C4   H41  single    0.970  0.020  1.090
 UN3  C4   H42  single    0.970  0.020  1.090
 UN3  C4   H43  single    0.970  0.020  1.090
 UN3  N1   C3   aromatic  1.329  0.020  1.329
 UN3  C6   C3   aromatic  1.405  0.020  1.405
 UN3  C6   H6   single    0.930  0.020  1.080
 UN3  C3   C2   single    1.465  0.020  1.465
 UN3  C2   C7   aromatic  1.395  0.020  1.395
 UN3  C2   C1   aromatic  1.397  0.020  1.397
 UN3  C7   C8   aromatic  1.387  0.020  1.387
 UN3  C7   H7   single    0.930  0.020  1.080
 UN3  C8   C9   aromatic  1.388  0.020  1.388
 UN3  C8   H8   single    0.930  0.020  1.080
 UN3  C9   C10  aromatic  1.390  0.020  1.390
 UN3  C9   H9   single    0.930  0.020  1.080
 UN3  C10  C1   aromatic  1.386  0.020  1.386
 UN3  C10  H10  single    0.930  0.020  1.080
 UN3  C1   H1   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
 UN3  HO3  O3   S1   111.88  3.000
 UN3  N3   S1   O2   107.57  3.000
 UN3  N3   S1   O1   108.34  3.000
 UN3  O2   S1   O1   120.58  3.000
 UN3  N3   S1   O3   100.61  3.000
 UN3  O2   S1   O3   109.16  3.000
 UN3  O1   S1   O3   108.73  3.000
 UN3  HN3  N3   C5   116.98  3.000
 UN3  HN3  N3   S1   114.25  3.000
 UN3  C5   N3   S1   119.01  3.000
 UN3  C6   C5   N2   107.37  3.000
 UN3  C6   C5   N3   131.87  3.000
 UN3  N2   C5   N3   120.72  3.000
 UN3  N1   N2   C4   121.08  3.000
 UN3  N1   N2   C5   111.57  3.000
 UN3  C4   N2   C5   127.34  3.000
 UN3  H43  C4   H42  109.18  3.000
 UN3  H43  C4   H41  109.27  3.000
 UN3  H42  C4   H41  109.22  3.000
 UN3  H43  C4   N2   107.86  3.000
 UN3  H42  C4   N2   110.29  3.000
 UN3  H41  C4   N2   110.98  3.000
 UN3  C3   N1   N2   106.43  3.000
 UN3  H6   C6   C3   129.13  3.000
 UN3  H6   C6   C5   126.74  3.000
 UN3  C3   C6   C5   104.12  3.000
 UN3  C2   C3   C6   128.45  3.000
 UN3  C2   C3   N1   121.06  3.000
 UN3  C6   C3   N1   110.50  3.000
 UN3  C1   C2   C7   118.58  3.000
 UN3  C1   C2   C3   120.87  3.000
 UN3  C7   C2   C3   120.55  3.000
 UN3  H7   C7   C8   119.11  3.000
 UN3  H7   C7   C2   120.13  3.000
 UN3  C8   C7   C2   120.76  3.000
 UN3  H8   C8   C9   120.19  3.000
 UN3  H8   C8   C7   119.56  3.000
 UN3  C9   C8   C7   120.25  3.000
 UN3  H9   C9   C10  120.26  3.000
 UN3  H9   C9   C8   120.34  3.000
 UN3  C10  C9   C8   119.41  3.000
 UN3  H10  C10  C1   119.59  3.000
 UN3  H10  C10  C9   120.01  3.000
 UN3  C1   C10  C9   120.40  3.000
 UN3  H1   C1   C10  119.59  3.000
 UN3  H1   C1   C2   119.81  3.000
 UN3  C10  C1   C2   120.61  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
 UN3  CONST_01  C3   N1   N2  C5    0.00   0.0  0
 UN3  CONST_02  N1   C3   C6  C5    0.00   0.0  0
 UN3  CONST_03  C2   C3   C6  C5  180.00   0.0  0
 UN3  CONST_04  C3   C6   C5  N2    0.00   0.0  0
 UN3  CONST_05  C6   C3   N1  N2    0.00   0.0  0
 UN3  CONST_06  C2   C3   N1  N2  180.00   0.0  0
 UN3  CONST_07  C6   C5   N2  N1    0.00   0.0  0
 UN3  CONST_08  C7   C2   C3  N1  180.00   0.0  0
 UN3  CONST_09  C1   C2   C3  N1    0.00   0.0  0
 UN3  CONST_10  C7   C2   C3  C6    0.00   0.0  0
 UN3  CONST_11  C1   C2   C3  C6  180.00   0.0  0
 UN3  CONST_12  C8   C7   C2  C3  180.00   0.0  0
 UN3  CONST_13  C10  C1   C2  C3  180.00   0.0  0
 UN3  CONST_14  C9   C8   C7  C2    0.00   0.0  0
 UN3  CONST_15  C9   C10  C1  C2    0.00   0.0  0
 UN3  CONST_16  C10  C1   C2  C7    0.00   0.0  0
 UN3  CONST_17  C10  C9   C8  C7    0.00   0.0  0
 UN3  CONST_18  C1   C2   C7  C8    0.00   0.0  0
 UN3  CONST_19  C1   C10  C9  C8    0.00   0.0  0
 UN3  CONST_20  N1   N2   C5  N3  180.00   0.0  0
 UN3  CONST_21  C3   C6   C5  N3  180.00   0.0  0
 UN3  CONST_22  C6   C5   N2  C4  180.00   0.0  0
 UN3  CONST_23  C3   N1   N2  C4  180.00   0.0  0
 UN3  CONST_24  H6   C6   C5  N2  180.00   0.0  0
 UN3  CONST_25  H7   C7   C2  C3    0.00   0.0  0
 UN3  CONST_26  H1   C1   C2  C3    0.00   0.0  0
 UN3  CONST_27  H8   C8   C7  C2  180.00   0.0  0
 UN3  CONST_28  H10  C10  C1  C2  180.00   0.0  0
 UN3  CONST_29  H9   C9   C8  C7  180.00   0.0  0
 UN3  Var_01    H41  C4   N2  C5  -69.38  30.0  2
 UN3  Var_02    C5   N3   S1  O3   69.80  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
 UN3  plan-1  N3   0.020
 UN3  plan-1  C5   0.020
 UN3  plan-1  N2   0.020
 UN3  plan-1  C4   0.020
 UN3  plan-1  N1   0.020
 UN3  plan-1  C6   0.020
 UN3  plan-1  C3   0.020
 UN3  plan-1  C2   0.020
 UN3  plan-1  H6   0.020
 UN3  plan-2  C3   0.020
 UN3  plan-2  C2   0.020
 UN3  plan-2  C7   0.020
 UN3  plan-2  C8   0.020
 UN3  plan-2  C9   0.020
 UN3  plan-2  C10  0.020
 UN3  plan-2  C1   0.020
 UN3  plan-2  H7   0.020
 UN3  plan-2  H8   0.020
 UN3  plan-2  H9   0.020
 UN3  plan-2  H10  0.020
 UN3  plan-2  H1   0.020
 UN3  plan-3  S1   0.020
 UN3  plan-3  N3   0.020
 UN3  plan-3  C5   0.020
 UN3  plan-3  HN3  0.020

