# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:03:35 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(CO)c1c2ccccc2
#
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
 BCK  BCK  (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol  ligand  26  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BCK
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
 BCK  O13  O  OH1   0  -0.669  -2.2602  -2.1867  -1.3737
 BCK  C12  C  CH2   0  -0.249  -1.6387  -1.9579  -0.1229
 BCK  C3   C  CR5   0  -0.220  -1.5820  -0.4906   0.1181
 BCK  C4   C  CR15  0  -0.080  -2.6670   0.3895   0.2603
 BCK  N5   N  N     0  -0.279  -2.2662   1.6395   0.3801
 BCK  N1   N  NR5   0  -0.329  -0.9386   1.5966   0.3143
 BCK  C14  C  CH3   0  -0.528  -0.1817   2.8223   0.4215
 BCK  C2   C  CR5   0   0.422  -0.4732   0.3374   0.1461
 BCK  C6   C  CR6   0   0.032   0.9522   0.0070   0.0429
 BCK  C11  C  CR16  0  -0.280   1.7577   0.5982  -0.9313
 BCK  C10  C  CR16  0  -0.244   3.1007   0.2661  -1.0291
 BCK  C9   C  CR16  0  -0.257   3.6537  -0.6671  -0.1613
 BCK  C8   C  CR16  0  -0.243   2.8597  -1.2598   0.8116
 BCK  C7   C  CR16  0  -0.294   1.5173  -0.9243   0.9143
 BCK  H1   H  HOH1  0   0.454  -2.4030  -3.1344  -1.4598
 BCK  H2   H  HCH2  0   0.211  -2.1987  -2.4439   0.6851
 BCK  H3   H  HCH2  0   0.202  -0.6252  -2.3753  -0.0945
 BCK  H4   H  HCR5  0   0.258  -3.7199   0.1492   0.2848
 BCK  H5   H  HCH3  0   0.271  -0.7182   3.5078   1.0713
 BCK  H6   H  HCH3  0   0.261   0.7946   2.6204   0.8541
 BCK  H7   H  HCH3  0   0.256  -0.0445   3.2901  -0.5529
 BCK  H8   H  HCR6  0   0.260   1.3300   1.3109  -1.6256
 BCK  H9   H  HCR6  0   0.261   3.7138   0.7324  -1.7891
 BCK  H10  H  HCR6  0   0.261   4.7003  -0.9300  -0.2419
 BCK  H11  H  HCR6  0   0.261   3.2865  -1.9824   1.4949
 BCK  H12  H  HCR6  0   0.261   0.9038  -1.3790   1.6820

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
 BCK  C12  O13  single    1.415  0.020  1.415
 BCK  C12  C3   single    1.488  0.020  1.488
 BCK  C4   C3   aromatic  1.404  0.020  1.404
 BCK  C4   N5   aromatic  1.318  0.020  1.318
 BCK  C3   C2   aromatic  1.384  0.020  1.384
 BCK  N5   N1   aromatic  1.330  0.020  1.330
 BCK  C2   N1   aromatic  1.353  0.020  1.353
 BCK  C2   C6   single    1.467  0.020  1.467
 BCK  C7   C6   aromatic  1.395  0.020  1.395
 BCK  C7   C8   aromatic  1.388  0.020  1.388
 BCK  N1   C14  single    1.445  0.020  1.445
 BCK  C6   C11  aromatic  1.396  0.020  1.396
 BCK  C8   C9   aromatic  1.389  0.020  1.389
 BCK  C11  C10  aromatic  1.387  0.020  1.387
 BCK  C9   C10  aromatic  1.389  0.020  1.389
 BCK  O13  H1   single    0.850  0.020  0.980
 BCK  C12  H2   single    0.970  0.020  1.090
 BCK  C12  H3   single    0.970  0.020  1.090
 BCK  C4   H4   single    0.930  0.020  1.080
 BCK  C14  H5   single    0.970  0.020  1.090
 BCK  C14  H6   single    0.970  0.020  1.090
 BCK  C14  H7   single    0.970  0.020  1.090
 BCK  C11  H8   single    0.930  0.020  1.080
 BCK  C10  H9   single    0.930  0.020  1.080
 BCK  C9   H10  single    0.930  0.020  1.080
 BCK  C8   H11  single    0.930  0.020  1.080
 BCK  C7   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
 BCK  H1   O13  C12  107.66  3.000
 BCK  H3   C12  H2   106.51  3.000
 BCK  H3   C12  C3   109.63  3.000
 BCK  H2   C12  C3   109.70  3.000
 BCK  H3   C12  O13  111.54  3.000
 BCK  H2   C12  O13  110.81  3.000
 BCK  C3   C12  O13  108.62  3.000
 BCK  C2   C3   C4   104.00  3.000
 BCK  C2   C3   C12  128.59  3.000
 BCK  C4   C3   C12  127.22  3.000
 BCK  H4   C4   N5   120.35  3.000
 BCK  H4   C4   C3   128.02  3.000
 BCK  N5   C4   C3   111.63  3.000
 BCK  N1   N5   C4   105.57  3.000
 BCK  C2   N1   C14  128.22  3.000
 BCK  C14  N1   N5   119.47  3.000
 BCK  C2   N1   N5   112.31  3.000
 BCK  H7   C14  H6   108.83  3.000
 BCK  H7   C14  H5   109.04  3.000
 BCK  H6   C14  H5   108.83  3.000
 BCK  H7   C14  N1   111.35  3.000
 BCK  H6   C14  N1   110.03  3.000
 BCK  H5   C14  N1   108.72  3.000
 BCK  C6   C2   N1   123.55  3.000
 BCK  C6   C2   C3   129.96  3.000
 BCK  N1   C2   C3   106.48  3.000
 BCK  C7   C6   C11  119.02  3.000
 BCK  C11  C6   C2   120.97  3.000
 BCK  C7   C6   C2   120.00  3.000
 BCK  H8   C11  C10  119.66  3.000
 BCK  H8   C11  C6   119.89  3.000
 BCK  C10  C11  C6   120.44  3.000
 BCK  H9   C10  C9   120.18  3.000
 BCK  H9   C10  C11  119.67  3.000
 BCK  C9   C10  C11  120.15  3.000
 BCK  H10  C9   C8   120.09  3.000
 BCK  H10  C9   C10  120.11  3.000
 BCK  C8   C9   C10  119.79  3.000
 BCK  H11  C8   C7   119.75  3.000
 BCK  H11  C8   C9   120.13  3.000
 BCK  C7   C8   C9   120.12  3.000
 BCK  H12  C7   C8   119.94  3.000
 BCK  H12  C7   C6   119.59  3.000
 BCK  C8   C7   C6   120.47  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
 BCK  CONST_01  N1   N5   C4   C3     0.00   0.0  0
 BCK  CONST_02  N5   N1   C2   C3     0.00   0.0  0
 BCK  CONST_05  N1   C2   C3   C4     0.00   0.0  0
 BCK  CONST_06  C6   C2   C3   C4   180.00   0.0  0
 BCK  CONST_07  C2   N1   N5   C4     0.00   0.0  0
 BCK  CONST_08  C2   C3   C4   N5     0.00   0.0  0
 BCK  CONST_09  C6   C2   N1   N5   180.00   0.0  0
 BCK  CONST_12  C8   C7   C6   C2   180.00   0.0  0
 BCK  CONST_13  C10  C11  C6   C2   180.00   0.0  0
 BCK  CONST_14  C9   C8   C7   C6     0.00   0.0  0
 BCK  CONST_15  C9   C10  C11  C6     0.00   0.0  0
 BCK  CONST_16  C8   C7   C6   C11    0.00   0.0  0
 BCK  CONST_17  C8   C9   C10  C11    0.00   0.0  0
 BCK  CONST_18  C7   C6   C11  C10    0.00   0.0  0
 BCK  CONST_19  C7   C8   C9   C10    0.00   0.0  0
 BCK  CONST_20  N5   C4   C3   C12  180.00   0.0  0
 BCK  CONST_21  N1   C2   C3   C12  180.00   0.0  0
 BCK  CONST_22  C6   C2   C3   C12    0.00   0.0  0
 BCK  CONST_23  C14  N1   C2   C3   180.00   0.0  0
 BCK  CONST_24  C14  N1   N5   C4   180.00   0.0  0
 BCK  CONST_25  C6   C2   N1   C14    0.00   0.0  0
 BCK  CONST_26  H4   C4   N5   N1   180.00   0.0  0
 BCK  CONST_27  H12  C7   C6   C2     0.00   0.0  0
 BCK  CONST_28  H8   C11  C6   C2     0.00   0.0  0
 BCK  CONST_29  H11  C8   C7   C6   180.00   0.0  0
 BCK  CONST_30  H9   C10  C11  C6   180.00   0.0  0
 BCK  CONST_31  H10  C9   C10  C11  180.00   0.0  0
 BCK  Var_01    C4   C3   C12  O13   63.09  30.0  2
 BCK  Var_02    H5   C14  N1   N5    31.78  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
 BCK  plan-1  C12  0.020
 BCK  plan-1  C3   0.020
 BCK  plan-1  C4   0.020
 BCK  plan-1  N5   0.020
 BCK  plan-1  N1   0.020
 BCK  plan-1  C14  0.020
 BCK  plan-1  C2   0.020
 BCK  plan-1  C6   0.020
 BCK  plan-1  H4   0.020
 BCK  plan-2  C2   0.020
 BCK  plan-2  C6   0.020
 BCK  plan-2  C11  0.020
 BCK  plan-2  C10  0.020
 BCK  plan-2  C9   0.020
 BCK  plan-2  C8   0.020
 BCK  plan-2  C7   0.020
 BCK  plan-2  H8   0.020
 BCK  plan-2  H9   0.020
 BCK  plan-2  H10  0.020
 BCK  plan-2  H11  0.020
 BCK  plan-2  H12  0.020

