# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:01:36 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(c2ccccc2)c1n3cccc3
#
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
 8T4  8T4  1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole  ligand  30  17  .  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_8T4
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
 8T4  C1   C  CH3   0  -0.529   3.4635  -1.2085  -0.2642
 8T4  N1   N  NR5   0  -0.300   2.0363  -1.4202  -0.1833
 8T4  C2   C  CR5   0   0.586   1.0752  -0.4798  -0.0955
 8T4  C3   C  CR5   0  -0.124  -0.1434  -1.1288  -0.0215
 8T4  C4   C  CR15  0  -0.093   0.2201  -2.4879  -0.0710
 8T4  N2   N  N     0  -0.271   1.5269  -2.6450  -0.1559
 8T4  C5   C  CR6   0   0.082  -1.4855  -0.5573   0.0848
 8T4  C6   C  CR16  0  -0.326  -2.5827  -1.2596  -0.4194
 8T4  C7   C  CR16  0  -0.238  -3.8663  -0.7450  -0.3145
 8T4  C8   C  CR16  0  -0.270  -4.0779   0.4875   0.2894
 8T4  C9   C  CR16  0  -0.238  -2.9944   1.1958   0.7929
 8T4  C10  C  CR16  0  -0.322  -1.7111   0.6787   0.6967
 8T4  N3   N  NR5   0  -0.523   1.3742   0.8789  -0.1170
 8T4  C11  C  CR15  0  -0.078   1.9486   1.5861   0.9110
 8T4  C12  C  CR15  0  -0.351   1.9818   2.9026   0.5460
 8T4  C13  C  CR15  0  -0.350   1.4008   3.0008  -0.7482
 8T4  C14  C  CR15  0  -0.065   1.0334   1.7409  -1.1281
 8T4  H1   H  HCH3  0   0.263   3.8817  -0.9568   0.7095
 8T4  H2   H  HCH3  0   0.277   3.9200  -2.1261  -0.6211
 8T4  H3   H  HCH3  0   0.265   3.6852  -0.4068  -0.9646
 8T4  H4   H  HCR5  0   0.266  -0.4299  -3.3492  -0.0270
 8T4  H5   H  HCR6  0   0.250  -2.4305  -2.2132  -0.9102
 8T4  H6   H  HCR6  0   0.257  -4.7024  -1.3068  -0.7106
 8T4  H7   H  HCR6  0   0.256  -5.0786   0.8917   0.3697
 8T4  H8   H  HCR6  0   0.257  -3.1491   2.1534   1.2730
 8T4  H9   H  HCR6  0   0.253  -0.8858   1.2377   1.1188
 8T4  H10  H  HCR5  0   0.286   2.2712   1.0907   1.8124
 8T4  H11  H  HCR5  0   0.250   2.3773   3.7104   1.1413
 8T4  H12  H  HCR5  0   0.249   1.2710   3.8972  -1.3335
 8T4  H13  H  HCR5  0   0.283   0.5621   1.3772  -2.0265

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
 8T4  C1   N1   single    1.445  0.020  1.445
 8T4  N2   N1   aromatic  1.327  0.020  1.327
 8T4  N2   C4   aromatic  1.319  0.020  1.319
 8T4  N1   C2   aromatic  1.348  0.020  1.348
 8T4  C4   C3   aromatic  1.408  0.020  1.408
 8T4  C2   N3   single    1.391  0.020  1.391
 8T4  C2   C3   aromatic  1.383  0.020  1.383
 8T4  C14  N3   aromatic  1.372  0.020  1.372
 8T4  C14  C13  aromatic  1.366  0.020  1.366
 8T4  N3   C11  aromatic  1.374  0.020  1.374
 8T4  C3   C5   single    1.463  0.020  1.463
 8T4  C13  C12  aromatic  1.422  0.020  1.422
 8T4  C11  C12  aromatic  1.367  0.020  1.367
 8T4  C5   C6   aromatic  1.397  0.020  1.397
 8T4  C5   C10  aromatic  1.398  0.020  1.398
 8T4  C6   C7   aromatic  1.387  0.020  1.387
 8T4  C10  C9   aromatic  1.387  0.020  1.387
 8T4  C7   C8   aromatic  1.389  0.020  1.389
 8T4  C9   C8   aromatic  1.389  0.020  1.389
 8T4  C1   H1   single    0.970  0.020  1.090
 8T4  C1   H2   single    0.970  0.020  1.090
 8T4  C1   H3   single    0.970  0.020  1.090
 8T4  C4   H4   single    0.930  0.020  1.080
 8T4  C6   H5   single    0.930  0.020  1.080
 8T4  C7   H6   single    0.930  0.020  1.080
 8T4  C8   H7   single    0.930  0.020  1.080
 8T4  C9   H8   single    0.930  0.020  1.080
 8T4  C10  H9   single    0.930  0.020  1.080
 8T4  C11  H10  single    0.930  0.020  1.080
 8T4  C12  H11  single    0.930  0.020  1.080
 8T4  C13  H12  single    0.930  0.020  1.080
 8T4  C14  H13  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
 8T4  H3   C1   H2   109.01  3.000
 8T4  H3   C1   H1   109.09  3.000
 8T4  H2   C1   H1   109.15  3.000
 8T4  H3   C1   N1   110.21  3.000
 8T4  H2   C1   N1   108.06  3.000
 8T4  H1   C1   N1   111.29  3.000
 8T4  N2   N1   C2   111.65  3.000
 8T4  C2   N1   C1   127.29  3.000
 8T4  N2   N1   C1   121.04  3.000
 8T4  N3   C2   C3   130.44  3.000
 8T4  C3   C2   N1   107.73  3.000
 8T4  N3   C2   N1   121.82  3.000
 8T4  C5   C3   C4   128.08  3.000
 8T4  C5   C3   C2   128.99  3.000
 8T4  C4   C3   C2   102.93  3.000
 8T4  H4   C4   N2   120.26  3.000
 8T4  H4   C4   C3   127.81  3.000
 8T4  N2   C4   C3   111.91  3.000
 8T4  C4   N2   N1   105.77  3.000
 8T4  C10  C5   C6   118.42  3.000
 8T4  C10  C5   C3   121.71  3.000
 8T4  C6   C5   C3   119.87  3.000
 8T4  H5   C6   C7   119.41  3.000
 8T4  H5   C6   C5   119.72  3.000
 8T4  C7   C6   C5   120.87  3.000
 8T4  H6   C7   C8   120.14  3.000
 8T4  H6   C7   C6   119.65  3.000
 8T4  C8   C7   C6   120.21  3.000
 8T4  H7   C8   C9   120.26  3.000
 8T4  H7   C8   C7   120.31  3.000
 8T4  C9   C8   C7   119.43  3.000
 8T4  H8   C9   C10  119.53  3.000
 8T4  H8   C9   C8   120.04  3.000
 8T4  C10  C9   C8   120.43  3.000
 8T4  H9   C10  C9   119.07  3.000
 8T4  H9   C10  C5   120.29  3.000
 8T4  C9   C10  C5   120.63  3.000
 8T4  C14  N3   C11  109.39  3.000
 8T4  C11  N3   C2   125.52  3.000
 8T4  C14  N3   C2   124.87  3.000
 8T4  H10  C11  C12  131.20  3.000
 8T4  H10  C11  N3   120.96  3.000
 8T4  C12  C11  N3   107.83  3.000
 8T4  H11  C12  C13  126.89  3.000
 8T4  H11  C12  C11  125.67  3.000
 8T4  C13  C12  C11  107.44  3.000
 8T4  H12  C13  C14  125.67  3.000
 8T4  H12  C13  C12  126.91  3.000
 8T4  C14  C13  C12  107.41  3.000
 8T4  H13  C14  C13  131.34  3.000
 8T4  H13  C14  N3   120.73  3.000
 8T4  C13  C14  N3   107.92  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
 8T4  CONST_01  C3   C4   N2   N1     0.00   0.0  0
 8T4  CONST_04  C4   C3   C2   N1     0.00   0.0  0
 8T4  CONST_05  C5   C3   C2   N1   180.00   0.0  0
 8T4  CONST_06  C4   N2   N1   C2     0.00   0.0  0
 8T4  CONST_07  C13  C14  N3   C2   180.00   0.0  0
 8T4  CONST_08  C12  C11  N3   C2   180.00   0.0  0
 8T4  CONST_09  N2   C4   C3   C2     0.00   0.0  0
 8T4  CONST_12  N2   N1   C2   C3     0.00   0.0  0
 8T4  CONST_15  C7   C6   C5   C3   180.00   0.0  0
 8T4  CONST_16  C9   C10  C5   C3   180.00   0.0  0
 8T4  CONST_17  N3   C2   C3   C4   180.00   0.0  0
 8T4  CONST_20  N3   C2   N1   N2   180.00   0.0  0
 8T4  CONST_21  C5   C3   C4   N2   180.00   0.0  0
 8T4  CONST_22  N3   C2   C3   C5     0.00   0.0  0
 8T4  CONST_23  C8   C7   C6   C5     0.00   0.0  0
 8T4  CONST_24  C8   C9   C10  C5     0.00   0.0  0
 8T4  CONST_25  C9   C10  C5   C6     0.00   0.0  0
 8T4  CONST_26  C9   C8   C7   C6     0.00   0.0  0
 8T4  CONST_27  C10  C5   C6   C7     0.00   0.0  0
 8T4  CONST_28  C10  C9   C8   C7     0.00   0.0  0
 8T4  CONST_29  C12  C13  C14  N3     0.00   0.0  0
 8T4  CONST_30  C13  C12  C11  N3     0.00   0.0  0
 8T4  CONST_31  C13  C14  N3   C11    0.00   0.0  0
 8T4  CONST_32  C14  C13  C12  C11    0.00   0.0  0
 8T4  CONST_33  C14  N3   C11  C12    0.00   0.0  0
 8T4  CONST_34  C4   N2   N1   C1   180.00   0.0  0
 8T4  CONST_35  N3   C2   N1   C1     0.00   0.0  0
 8T4  CONST_36  C3   C2   N1   C1   180.00   0.0  0
 8T4  CONST_37  H4   C4   N2   N1   180.00   0.0  0
 8T4  CONST_38  H13  C14  N3   C2     0.00   0.0  0
 8T4  CONST_39  H10  C11  N3   C2     0.00   0.0  0
 8T4  CONST_40  H5   C6   C5   C3     0.00   0.0  0
 8T4  CONST_41  H9   C10  C5   C3     0.00   0.0  0
 8T4  CONST_42  H6   C7   C6   C5   180.00   0.0  0
 8T4  CONST_43  H8   C9   C10  C5   180.00   0.0  0
 8T4  CONST_44  H7   C8   C7   C6   180.00   0.0  0
 8T4  CONST_45  H12  C13  C14  N3   180.00   0.0  0
 8T4  CONST_46  H11  C12  C11  N3   180.00   0.0  0
 8T4  Var_01    H1   C1   N1   C2    77.08  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
 8T4  plan-1  C1   0.020
 8T4  plan-1  N1   0.020
 8T4  plan-1  C2   0.020
 8T4  plan-1  C3   0.020
 8T4  plan-1  C4   0.020
 8T4  plan-1  N2   0.020
 8T4  plan-1  C5   0.020
 8T4  plan-1  N3   0.020
 8T4  plan-1  H4   0.020
 8T4  plan-2  C2   0.020
 8T4  plan-2  N3   0.020
 8T4  plan-2  C11  0.020
 8T4  plan-2  C12  0.020
 8T4  plan-2  C13  0.020
 8T4  plan-2  C14  0.020
 8T4  plan-2  H10  0.020
 8T4  plan-2  H11  0.020
 8T4  plan-2  H12  0.020
 8T4  plan-2  H13  0.020
 8T4  plan-3  C3   0.020
 8T4  plan-3  C5   0.020
 8T4  plan-3  C6   0.020
 8T4  plan-3  C7   0.020
 8T4  plan-3  C8   0.020
 8T4  plan-3  C9   0.020
 8T4  plan-3  C10  0.020
 8T4  plan-3  H5   0.020
 8T4  plan-3  H6   0.020
 8T4  plan-3  H7   0.020
 8T4  plan-3  H8   0.020
 8T4  plan-3  H9   0.020

