# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:02:19 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: (1-methyl-5-phenyl-pyrazol-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(CO)cc1c2ccccc2
#
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
 S3M  S3M  (1-methyl-5-phenyl-pyrazol-3-yl)methanol  ligand  26  14  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S3M
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
 S3M  N1   N  N     0  -0.299  -27.6774   95.2640  138.7875
 S3M  C4   C  CH2   0  -0.234  -25.4390   94.3969  139.2765
 S3M  C5   C  CR6   0   0.048  -27.5497   98.6474  137.4803
 S3M  C6   C  CR16  0  -0.293  -28.4382   98.8367  136.4204
 S3M  C7   C  CR16  0  -0.241  -28.6582  100.1051  135.9036
 S3M  C8   C  CR16  0  -0.260  -27.9882  101.2014  136.4302
 S3M  C10  C  CR16  0  -0.298  -26.8771   99.7550  137.9996
 S3M  N    N  NR5   0  -0.332  -28.2107   96.3841  138.3071
 S3M  C    C  CH3   0  -0.535  -29.6471   96.4824  138.1862
 S3M  O    O  OH1   0  -0.670  -24.5391   94.9545  140.2090
 S3M  C1   C  CR5   0   0.418  -27.2708   97.3184  138.0292
 S3M  C2   C  CR15  0  -0.549  -26.0559   96.7510  138.3578
 S3M  C3   C  CR5   0   0.242  -26.3723   95.4647  138.8177
 S3M  C9   C  CR16  0  -0.239  -27.0934  101.0211  137.4772
 S3M  H1   H  HCH2  0   0.212  -26.0254   93.5743  139.7035
 S3M  H2   H  HCH2  0   0.215  -24.9044   93.9867  138.4106
 S3M  H3   H  HCR6  0   0.262  -28.9462   97.9905  135.9760
 S3M  H4   H  HCR6  0   0.261  -29.3475  100.2326  135.0794
 S3M  H5   H  HCR6  0   0.261  -28.1591  102.1897  136.0242
 S3M  H6   H  HCR6  0   0.257  -26.1880   99.6252  138.8245
 S3M  H7   H  HCH3  0   0.273  -30.1004   95.8729  138.9627
 S3M  H8   H  HCH3  0   0.262  -29.9634   97.5134  138.3211
 S3M  H9   H  HCH3  0   0.257  -29.9913   96.1298  137.2144
 S3M  H10  H  HOH1  0   0.458  -23.8569   94.3007  140.3874
 S3M  H11  H  HCR5  0   0.264  -25.0823   97.2010  138.2515
 S3M  H12  H  HCR6  0   0.261  -26.5645  101.8689  137.8925

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
 S3M  C7   C6   aromatic  1.387  0.020  1.387
 S3M  C7   C8   aromatic  1.388  0.020  1.388
 S3M  C6   C5   aromatic  1.396  0.020  1.396
 S3M  C8   C9   aromatic  1.389  0.020  1.389
 S3M  C5   C10  aromatic  1.396  0.020  1.396
 S3M  C5   C1   single    1.465  0.020  1.465
 S3M  C9   C10  aromatic  1.387  0.020  1.387
 S3M  C1   C2   aromatic  1.381  0.020  1.381
 S3M  C1   N    aromatic  1.354  0.020  1.354
 S3M  C2   C3   aromatic  1.402  0.020  1.402
 S3M  C    N    single    1.445  0.020  1.445
 S3M  N    N1   aromatic  1.330  0.020  1.330
 S3M  C3   N1   aromatic  1.321  0.020  1.321
 S3M  C3   C4   single    1.491  0.020  1.491
 S3M  C4   O    single    1.411  0.020  1.411
 S3M  C4   H1   single    0.970  0.020  1.090
 S3M  C4   H2   single    0.970  0.020  1.090
 S3M  C6   H3   single    0.930  0.020  1.080
 S3M  C7   H4   single    0.930  0.020  1.080
 S3M  C8   H5   single    0.930  0.020  1.080
 S3M  C10  H6   single    0.930  0.020  1.080
 S3M  C    H7   single    0.970  0.020  1.090
 S3M  C    H8   single    0.970  0.020  1.090
 S3M  C    H9   single    0.970  0.020  1.090
 S3M  O    H10  single    0.850  0.020  0.980
 S3M  C2   H11  single    0.930  0.020  1.080
 S3M  C9   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
 S3M  C3   N1   N    106.04  3.000
 S3M  H2   C4   H1   106.70  3.000
 S3M  H2   C4   C3   109.26  3.000
 S3M  H1   C4   C3   108.81  3.000
 S3M  H2   C4   O    111.01  3.000
 S3M  H1   C4   O    112.35  3.000
 S3M  C3   C4   O    108.65  3.000
 S3M  C1   C5   C10  119.25  3.000
 S3M  C1   C5   C6   121.92  3.000
 S3M  C10  C5   C6   118.79  3.000
 S3M  H3   C6   C7   119.17  3.000
 S3M  H3   C6   C5   120.30  3.000
 S3M  C7   C6   C5   120.51  3.000
 S3M  H4   C7   C8   120.22  3.000
 S3M  H4   C7   C6   119.51  3.000
 S3M  C8   C7   C6   120.27  3.000
 S3M  H5   C8   C9   120.21  3.000
 S3M  H5   C8   C7   120.17  3.000
 S3M  C9   C8   C7   119.62  3.000
 S3M  H6   C10  C9   119.72  3.000
 S3M  H6   C10  C5   119.67  3.000
 S3M  C9   C10  C5   120.60  3.000
 S3M  C1   N    C    128.75  3.000
 S3M  C    N    N1   119.08  3.000
 S3M  C1   N    N1   112.14  3.000
 S3M  H9   C    H8   109.01  3.000
 S3M  H9   C    H7   108.92  3.000
 S3M  H8   C    H7   108.79  3.000
 S3M  H9   C    N    111.51  3.000
 S3M  H8   C    N    110.09  3.000
 S3M  H7   C    N    108.48  3.000
 S3M  H10  O    C4   107.85  3.000
 S3M  C2   C1   N    106.16  3.000
 S3M  N    C1   C5   124.81  3.000
 S3M  C2   C1   C5   129.03  3.000
 S3M  H11  C2   C3   128.26  3.000
 S3M  H11  C2   C1   126.86  3.000
 S3M  C3   C2   C1   104.86  3.000
 S3M  C2   C3   C4   128.08  3.000
 S3M  C4   C3   N1   121.12  3.000
 S3M  C2   C3   N1   110.79  3.000
 S3M  H12  C9   C10  119.64  3.000
 S3M  H12  C9   C8   120.16  3.000
 S3M  C10  C9   C8   120.20  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
 S3M  CONST_01  C5   C1   N    N1   180.00   0.0  0
 S3M  CONST_02  C2   C1   N    N1     0.00   0.0  0
 S3M  CONST_03  C1   C2   C3   N1     0.00   0.0  0
 S3M  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 S3M  CONST_05  C8   C9   C10  C5     0.00   0.0  0
 S3M  CONST_06  C3   C2   C1   C5   180.00   0.0  0
 S3M  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 S3M  CONST_08  C9   C10  C5   C6     0.00   0.0  0
 S3M  CONST_11  C10  C5   C6   C7     0.00   0.0  0
 S3M  CONST_12  C1   C5   C6   C7   180.00   0.0  0
 S3M  CONST_13  C10  C9   C8   C7     0.00   0.0  0
 S3M  CONST_16  C3   C2   C1   N      0.00   0.0  0
 S3M  CONST_17  C2   C3   N1   N      0.00   0.0  0
 S3M  CONST_18  C9   C10  C5   C1   180.00   0.0  0
 S3M  CONST_19  C3   N1   N    C1     0.00   0.0  0
 S3M  CONST_20  C1   C2   C3   C4   180.00   0.0  0
 S3M  CONST_21  N    N1   C3   C4   180.00   0.0  0
 S3M  CONST_22  C    N    C1   C5     0.00   0.0  0
 S3M  CONST_23  C2   C1   N    C    180.00   0.0  0
 S3M  CONST_24  C3   N1   N    C    180.00   0.0  0
 S3M  CONST_25  H11  C2   C3   N1   180.00   0.0  0
 S3M  CONST_26  H4   C7   C6   C5   180.00   0.0  0
 S3M  CONST_27  H12  C9   C10  C5   180.00   0.0  0
 S3M  CONST_28  H5   C8   C7   C6   180.00   0.0  0
 S3M  CONST_29  H6   C10  C5   C6   180.00   0.0  0
 S3M  CONST_30  H3   C6   C7   C8   180.00   0.0  0
 S3M  Var_01    O    C4   C3   N1  -131.76  30.0  2
 S3M  Var_02    H7   C    N    N1    30.08  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
 S3M  plan-1  N1   0.020
 S3M  plan-1  C4   0.020
 S3M  plan-1  C5   0.020
 S3M  plan-1  N    0.020
 S3M  plan-1  C    0.020
 S3M  plan-1  C1   0.020
 S3M  plan-1  C2   0.020
 S3M  plan-1  C3   0.020
 S3M  plan-1  H11  0.020
 S3M  plan-2  C5   0.020
 S3M  plan-2  C6   0.020
 S3M  plan-2  C7   0.020
 S3M  plan-2  C8   0.020
 S3M  plan-2  C10  0.020
 S3M  plan-2  C1   0.020
 S3M  plan-2  C9   0.020
 S3M  plan-2  H3   0.020
 S3M  plan-2  H4   0.020
 S3M  plan-2  H5   0.020
 S3M  plan-2  H6   0.020
 S3M  plan-2  H12  0.020

