# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:56:24 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(2-chlorophenyl)-5-methyl-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]ncc1c2ccccc2Cl
#
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
 1WC  1WC  4-(2-chlorophenyl)-5-methyl-1H-pyrazole  ligand  22  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WC
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
 1WC  C1   C   CH3   0  -0.737  -1.5879   0.9835  -1.9276
 1WC  C2   C   CR5   0   0.389  -1.8019   0.0964  -0.7550
 1WC  C6   C   CR15  0  -0.090  -1.7328  -1.2914   0.9617
 1WC  C7   C   CR5   0  -0.182  -0.9121  -0.5597   0.0783
 1WC  C8   C   CR6   0   0.136   0.5523  -0.5782   0.0181
 1WC  C10  C   CR16  0  -0.229   2.6028  -1.8538  -0.2471
 1WC  C11  C   CR16  0  -0.276   3.3573  -0.7007  -0.0809
 1WC  C12  C   CR16  0  -0.195   2.7246   0.5123   0.1433
 1WC  C13  C   CR6   0  -0.134   1.3391   0.5602   0.1981
 1WC  N3   N   NR15  0  -0.474  -3.0251  -0.2611  -0.3259
 1WC  N5   N   N     0  -0.270  -3.0104  -1.0916   0.7132
 1WC  C9   C   CR16  0  -0.325   1.2198  -1.7858  -0.2021
 1WC  CL1  CL  CL    0  -0.128   0.5871   2.0879   0.5344
 1WC  H16  H   HCH3  0   0.261  -1.9363   0.5094  -2.8460
 1WC  H17  H   HCH3  0   0.259  -2.1230   1.9281  -1.8167
 1WC  H15  H   HCH3  0   0.254  -0.5319   1.2074  -2.0507
 1WC  H18  H   HCR5  0   0.255  -1.4234  -1.9355   1.7718
 1WC  H20  H   HCR6  0   0.263   3.0906  -2.8031  -0.4257
 1WC  H21  H   HCR6  0   0.268   4.4375  -0.7392  -0.1212
 1WC  H22  H   HCR6  0   0.279   3.3056   1.4127   0.2874
 1WC  H4   H   HNR5  0   0.417  -3.9082   0.0618  -0.6893
 1WC  H19  H   HCR6  0   0.257   0.6310  -2.6822  -0.3492

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
 1WC  C11  C12  aromatic  1.386  0.020  1.386
 1WC  C11  C10  aromatic  1.388  0.020  1.388
 1WC  C12  C13  aromatic  1.387  0.020  1.387
 1WC  C10  C9   aromatic  1.385  0.020  1.385
 1WC  C6   N5   aromatic  1.317  0.020  1.317
 1WC  C6   C7   aromatic  1.410  0.020  1.410
 1WC  C13  CL1  single    1.736  0.020  1.736
 1WC  C13  C8   aromatic  1.396  0.020  1.396
 1WC  C9   C8   aromatic  1.397  0.020  1.397
 1WC  C8   C7   single    1.466  0.020  1.466
 1WC  N5   N3   aromatic  1.330  0.020  1.330
 1WC  C7   C2   aromatic  1.384  0.020  1.384
 1WC  N3   C2   aromatic  1.345  0.020  1.345
 1WC  C2   C1   single    1.486  0.020  1.486
 1WC  C1   H16  single    0.970  0.020  1.090
 1WC  C1   H17  single    0.970  0.020  1.090
 1WC  C1   H15  single    0.970  0.020  1.090
 1WC  C6   H18  single    0.930  0.020  1.080
 1WC  C10  H20  single    0.930  0.020  1.080
 1WC  C11  H21  single    0.930  0.020  1.080
 1WC  C12  H22  single    0.930  0.020  1.080
 1WC  N3   H4   single    0.860  0.020  1.020
 1WC  C9   H19  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
 1WC  H15  C1   H17  108.04  3.000
 1WC  H15  C1   H16  107.73  3.000
 1WC  H17  C1   H16  107.77  3.000
 1WC  H15  C1   C2   110.64  3.000
 1WC  H17  C1   C2   111.47  3.000
 1WC  H16  C1   C2   111.04  3.000
 1WC  N3   C2   C7   105.46  3.000
 1WC  N3   C2   C1   122.79  3.000
 1WC  C7   C2   C1   131.72  3.000
 1WC  H18  C6   N5   120.65  3.000
 1WC  H18  C6   C7   127.76  3.000
 1WC  N5   C6   C7   111.57  3.000
 1WC  C8   C7   C6   126.91  3.000
 1WC  C8   C7   C2   128.56  3.000
 1WC  C6   C7   C2   104.41  3.000
 1WC  C9   C8   C13  117.13  3.000
 1WC  C9   C8   C7   119.65  3.000
 1WC  C13  C8   C7   123.21  3.000
 1WC  H20  C10  C9   119.90  3.000
 1WC  H20  C10  C11  120.24  3.000
 1WC  C9   C10  C11  119.86  3.000
 1WC  H21  C11  C12  119.53  3.000
 1WC  H21  C11  C10  120.58  3.000
 1WC  C12  C11  C10  119.88  3.000
 1WC  H22  C12  C13  120.17  3.000
 1WC  H22  C12  C11  120.33  3.000
 1WC  C13  C12  C11  119.50  3.000
 1WC  CL1  C13  C12  118.08  3.000
 1WC  CL1  C13  C8   119.92  3.000
 1WC  C12  C13  C8   121.99  3.000
 1WC  H4   N3   N5   119.43  3.000
 1WC  H4   N3   C2   126.63  3.000
 1WC  N5   N3   C2   113.90  3.000
 1WC  N3   N5   C6   104.65  3.000
 1WC  H19  C9   C10  119.86  3.000
 1WC  H19  C9   C8   118.50  3.000
 1WC  C10  C9   C8   121.64  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
 1WC  CONST_01  N5   C6   C7   C2     0.00   0.0  0
 1WC  CONST_04  C6   N5   N3   C2     0.00   0.0  0
 1WC  CONST_07  N3   C2   C7   C6     0.00   0.0  0
 1WC  CONST_08  N3   N5   C6   C7     0.00   0.0  0
 1WC  CONST_09  C12  C13  C8   C7   180.00   0.0  0
 1WC  CONST_10  C10  C9   C8   C7   180.00   0.0  0
 1WC  CONST_11  N5   N3   C2   C7     0.00   0.0  0
 1WC  CONST_12  C11  C12  C13  C8     0.00   0.0  0
 1WC  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 1WC  CONST_14  N5   C6   C7   C8   180.00   0.0  0
 1WC  CONST_15  N3   C2   C7   C8   180.00   0.0  0
 1WC  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 1WC  CONST_17  C13  C8   C9   C10    0.00   0.0  0
 1WC  CONST_18  C9   C10  C11  C12    0.00   0.0  0
 1WC  CONST_19  C9   C8   C13  C12    0.00   0.0  0
 1WC  CONST_20  C6   C7   C2   C1   180.00   0.0  0
 1WC  CONST_21  C8   C7   C2   C1     0.00   0.0  0
 1WC  CONST_22  N5   N3   C2   C1   180.00   0.0  0
 1WC  CONST_23  CL1  C13  C8   C7     0.00   0.0  0
 1WC  CONST_24  CL1  C13  C12  C11  180.00   0.0  0
 1WC  CONST_25  CL1  C13  C8   C9   180.00   0.0  0
 1WC  CONST_26  H18  C6   C7   C2   180.00   0.0  0
 1WC  CONST_27  H4   N3   N5   C6   180.00   0.0  0
 1WC  CONST_28  H19  C9   C8   C7     0.00   0.0  0
 1WC  CONST_29  H22  C12  C13  C8   180.00   0.0  0
 1WC  CONST_30  H20  C10  C9   C8   180.00   0.0  0
 1WC  CONST_31  H21  C11  C12  C13  180.00   0.0  0
 1WC  Var_01    H16  C1   C2   C7   112.56  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
 1WC  plan-1  C1   0.020
 1WC  plan-1  C2   0.020
 1WC  plan-1  C6   0.020
 1WC  plan-1  C7   0.020
 1WC  plan-1  C8   0.020
 1WC  plan-1  N3   0.020
 1WC  plan-1  N5   0.020
 1WC  plan-1  H18  0.020
 1WC  plan-1  H4   0.020
 1WC  plan-2  C7   0.020
 1WC  plan-2  C8   0.020
 1WC  plan-2  C10  0.020
 1WC  plan-2  C11  0.020
 1WC  plan-2  C12  0.020
 1WC  plan-2  C13  0.020
 1WC  plan-2  C9   0.020
 1WC  plan-2  CL1  0.020
 1WC  plan-2  H20  0.020
 1WC  plan-2  H21  0.020
 1WC  plan-2  H22  0.020
 1WC  plan-2  H19  0.020

