# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:58:10 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2cc([nH]n2)C(F)(F)F
#
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
 2NM  2NM  3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole  ligand  26  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2NM
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
 2NM  C1   C  CR6   0   0.416   3.6477   0.1565   0.0105
 2NM  C2   C  CR16  0  -0.393   3.9441  -1.2049  -0.0136
 2NM  C3   C  CR16  0  -0.222   2.9004  -2.1229  -0.0107
 2NM  C7   C  CR5   0   0.268  -0.1122   0.1059   0.0539
 2NM  C8   C  CR15  0  -0.530  -1.2768  -0.6558  -0.1678
 2NM  C9   C  CR5   0   0.123  -2.3001   0.2493  -0.0504
 2NM  C10  C  CT    0   1.089  -3.7673   0.0446  -0.1273
 2NM  F2   F  F     0  -0.310  -4.3825   1.1022  -0.6665
 2NM  F    F  F     0  -0.300  -4.0579  -1.0255  -0.8669
 2NM  F1   F  F     0  -0.308  -4.3124  -0.1485   1.0798
 2NM  N    N  NR15  0  -0.477  -1.7380   1.4398   0.2270
 2NM  N1   N  N     0  -0.267  -0.4242   1.3733   0.2884
 2NM  C5   C  CR6   0   0.083   1.2815  -0.3469   0.0322
 2NM  C4   C  CR16  0  -0.353   1.5800  -1.7114   0.0130
 2NM  C6   C  CR16  0  -0.402   2.3189   0.5773   0.0342
 2NM  O    O  O2    0  -0.473   4.5738   1.1339   0.0126
 2NM  C    C  CH3   0  -0.437   5.9384   0.7721  -0.0566
 2NM  H1   H  HCR6  0   0.281   4.9642  -1.5634  -0.0413
 2NM  H2   H  HCR6  0   0.262   3.1302  -3.1803  -0.0239
 2NM  H3   H  HCR5  0   0.289  -1.3573  -1.7047  -0.3991
 2NM  H4   H  HNR5  0   0.434  -2.1975   2.3277   0.3683
 2NM  H5   H  HCR6  0   0.252   0.7891  -2.4494   0.0248
 2NM  H6   H  HCR6  0   0.257   2.1058   1.6390   0.0480
 2NM  H7   H  HCH3  0   0.229   6.2492   0.1801   0.8082
 2NM  H8   H  HCH3  0   0.229   6.1687   0.2134  -0.9676
 2NM  H9   H  HCH3  0   0.259   6.5034   1.7011  -0.0652

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
 2NM  F1   C10  single    1.338  0.020  1.338
 2NM  F    C10  single    1.333  0.020  1.333
 2NM  F2   C10  single    1.337  0.020  1.337
 2NM  C10  C9   single    1.483  0.020  1.483
 2NM  C9   N    aromatic  1.345  0.020  1.345
 2NM  C9   C8   aromatic  1.371  0.020  1.371
 2NM  N    N1   aromatic  1.317  0.020  1.317
 2NM  C8   C7   aromatic  1.409  0.020  1.409
 2NM  N1   C7   aromatic  1.326  0.020  1.326
 2NM  C7   C5   single    1.466  0.020  1.466
 2NM  C5   C4   aromatic  1.397  0.020  1.397
 2NM  C5   C6   aromatic  1.389  0.020  1.389
 2NM  C4   C3   aromatic  1.383  0.020  1.383
 2NM  C6   C1   aromatic  1.394  0.020  1.394
 2NM  C3   C2   aromatic  1.390  0.020  1.390
 2NM  C1   C2   aromatic  1.394  0.020  1.394
 2NM  C1   O    single    1.346  0.020  1.346
 2NM  O    C    single    1.413  0.020  1.413
 2NM  C2   H1   single    0.930  0.020  1.080
 2NM  C3   H2   single    0.930  0.020  1.080
 2NM  C8   H3   single    0.930  0.020  1.080
 2NM  N    H4   single    0.860  0.020  1.020
 2NM  C4   H5   single    0.930  0.020  1.080
 2NM  C6   H6   single    0.930  0.020  1.080
 2NM  C    H7   single    0.970  0.020  1.090
 2NM  C    H8   single    0.970  0.020  1.090
 2NM  C    H9   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
 2NM  O    C1   C6   115.88  3.000
 2NM  O    C1   C2   124.26  3.000
 2NM  C6   C1   C2   119.86  3.000
 2NM  H1   C2   C3   119.29  3.000
 2NM  H1   C2   C1   121.66  3.000
 2NM  C3   C2   C1   119.04  3.000
 2NM  H2   C3   C4   119.57  3.000
 2NM  H2   C3   C2   119.07  3.000
 2NM  C4   C3   C2   121.35  3.000
 2NM  C5   C7   N1   121.44  3.000
 2NM  C5   C7   C8   128.06  3.000
 2NM  N1   C7   C8   110.49  3.000
 2NM  H3   C8   C9   127.26  3.000
 2NM  H3   C8   C7   128.46  3.000
 2NM  C9   C8   C7   104.27  3.000
 2NM  N    C9   C10  123.09  3.000
 2NM  N    C9   C8   106.86  3.000
 2NM  C10  C9   C8   129.99  3.000
 2NM  F1   C10  F    107.21  3.000
 2NM  F    C10  F2   108.12  3.000
 2NM  F1   C10  F2   106.88  3.000
 2NM  F2   C10  C9   111.52  3.000
 2NM  F    C10  C9   110.80  3.000
 2NM  F1   C10  C9   112.09  3.000
 2NM  H4   N    N1   119.46  3.000
 2NM  H4   N    C9   128.09  3.000
 2NM  N1   N    C9   112.44  3.000
 2NM  N    N1   C7   105.95  3.000
 2NM  C6   C5   C4   119.35  3.000
 2NM  C6   C5   C7   120.30  3.000
 2NM  C4   C5   C7   120.35  3.000
 2NM  H5   C4   C5   120.66  3.000
 2NM  H5   C4   C3   119.68  3.000
 2NM  C5   C4   C3   119.66  3.000
 2NM  H6   C6   C5   120.35  3.000
 2NM  H6   C6   C1   118.92  3.000
 2NM  C5   C6   C1   120.73  3.000
 2NM  C    O    C1   118.57  3.000
 2NM  H9   C    H8   108.70  3.000
 2NM  H9   C    H7   108.73  3.000
 2NM  H8   C    H7   108.82  3.000
 2NM  H9   C    O    106.46  3.000
 2NM  H8   C    O    112.03  3.000
 2NM  H7   C    O    111.98  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
 2NM  CONST_01  C7   C5   C6  C1   180.00   0.0  0
 2NM  CONST_02  C4   C5   C6  C1     0.00   0.0  0
 2NM  CONST_03  C4   C3   C2  C1     0.00   0.0  0
 2NM  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 2NM  CONST_05  C5   C6   C1  C2     0.00   0.0  0
 2NM  CONST_06  C7   C5   C4  C3   180.00   0.0  0
 2NM  CONST_07  C6   C5   C4  C3     0.00   0.0  0
 2NM  CONST_08  C6   C1   C2  C3     0.00   0.0  0
 2NM  CONST_09  N    C9   C8  C7     0.00   0.0  0
 2NM  CONST_10  C9   N    N1  C7     0.00   0.0  0
 2NM  CONST_11  N1   N    C9  C8     0.00   0.0  0
 2NM  CONST_12  N    N1   C7  C8     0.00   0.0  0
 2NM  CONST_13  C4   C5   C7  C8     0.00   0.0  0
 2NM  CONST_14  C6   C5   C7  C8   180.00   0.0  0
 2NM  CONST_15  N1   C7   C8  C9     0.00   0.0  0
 2NM  CONST_16  C5   C7   C8  C9   180.00   0.0  0
 2NM  CONST_17  C5   C7   N1  N    180.00   0.0  0
 2NM  CONST_18  C4   C5   C7  N1   180.00   0.0  0
 2NM  CONST_19  C6   C5   C7  N1     0.00   0.0  0
 2NM  CONST_20  O    C1   C2  C3   180.00   0.0  0
 2NM  CONST_21  C10  C9   C8  C7   180.00   0.0  0
 2NM  CONST_22  N1   N    C9  C10  180.00   0.0  0
 2NM  CONST_23  O    C1   C6  C5   180.00   0.0  0
 2NM  CONST_24  H2   C3   C2  C1   180.00   0.0  0
 2NM  CONST_25  H5   C4   C3  C2   180.00   0.0  0
 2NM  CONST_26  H6   C6   C1  C2   180.00   0.0  0
 2NM  CONST_27  H4   N    N1  C7   180.00   0.0  0
 2NM  CONST_28  H3   C8   C9  N    180.00   0.0  0
 2NM  CONST_29  H1   C2   C3  C4   180.00   0.0  0
 2NM  Var_01    F1   C10  C9  C8    93.58  30.0  3
 2NM  Var_02    H7   C    O   C1   -62.56  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
 2NM  plan-1  C7   0.020
 2NM  plan-1  C8   0.020
 2NM  plan-1  C9   0.020
 2NM  plan-1  C10  0.020
 2NM  plan-1  N    0.020
 2NM  plan-1  N1   0.020
 2NM  plan-1  C5   0.020
 2NM  plan-1  H3   0.020
 2NM  plan-1  H4   0.020
 2NM  plan-2  C1   0.020
 2NM  plan-2  C2   0.020
 2NM  plan-2  C3   0.020
 2NM  plan-2  C7   0.020
 2NM  plan-2  C5   0.020
 2NM  plan-2  C4   0.020
 2NM  plan-2  C6   0.020
 2NM  plan-2  O    0.020
 2NM  plan-2  H1   0.020
 2NM  plan-2  H2   0.020
 2NM  plan-2  H5   0.020
 2NM  plan-2  H6   0.020

