# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:09:52 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-phenyl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1)c2cc[nH]n2
#
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
 LZ5  LZ5  N-phenyl-1H-pyrazole-3-carboxamide  ligand  23  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZ5
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
 LZ5  O1   O  O     0  -0.462  28.3150   7.1255  63.4738
 LZ5  C2   C  C     0   0.515  28.5844   6.3633  64.3867
 LZ5  N3   N  NH1   0  -0.757  29.5736   6.5489  65.2930
 LZ5  C4   C  CR6   0   0.382  30.4787   7.6060  65.4129
 LZ5  C5   C  CR16  0  -0.319  30.6233   8.6315  64.4764
 LZ5  C6   C  CR16  0  -0.244  31.5652   9.6293  64.6928
 LZ5  C7   C  CR16  0  -0.273  32.3694   9.6309  65.8225
 LZ5  C8   C  CR16  0  -0.243  32.2250   8.6081  66.7515
 LZ5  C9   C  CR16  0  -0.353  31.2912   7.6069  66.5507
 LZ5  C10  C  CR5   0   0.148  27.8143   5.1173  64.5815
 LZ5  C11  C  CR15  0  -0.474  26.7286   4.6727  63.8076
 LZ5  C12  C  CR15  0   0.030  26.3754   3.4774  64.3844
 LZ5  N13  N  NR15  0  -0.402  27.2231   3.2876  65.4123
 LZ5  N15  N  N     0  -0.294  28.0980   4.2603  65.5513
 LZ5  H3   H  HNH1  0   0.420  29.6524   5.8329  66.0022
 LZ5  H5   H  HCR6  0   0.278  30.0165   8.6609  63.5865
 LZ5  H9   H  HCR6  0   0.270  31.1854   6.8163  67.2845
 LZ5  H6   H  HCR6  0   0.258  31.6667  10.4161  63.9565
 LZ5  H7   H  HCR6  0   0.255  33.0982  10.4150  65.9776
 LZ5  H8   H  HCR6  0   0.260  32.8402   8.5876  67.6417
 LZ5  H11  H  HCR5  0   0.273  26.2739   5.1542  62.9591
 LZ5  H13  H  HNR5  0   0.432  27.2447   2.5006  66.0426
 LZ5  H12  H  HCR5  0   0.301  25.6053   2.7637  64.1444

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
 LZ5  O1   C2   double    1.219  0.020  1.219
 LZ5  C2   N3   single    1.354  0.020  1.354
 LZ5  C2   C10  single    1.478  0.020  1.478
 LZ5  N3   C4   single    1.397  0.020  1.397
 LZ5  C4   C5   aromatic  1.396  0.020  1.396
 LZ5  C4   C9   aromatic  1.398  0.020  1.398
 LZ5  C5   C6   aromatic  1.389  0.020  1.389
 LZ5  C6   C7   aromatic  1.387  0.020  1.387
 LZ5  C7   C8   aromatic  1.389  0.020  1.389
 LZ5  C8   C9   aromatic  1.384  0.020  1.384
 LZ5  C10  C11  aromatic  1.406  0.020  1.406
 LZ5  C10  N15  aromatic  1.325  0.020  1.325
 LZ5  C11  C12  aromatic  1.373  0.020  1.373
 LZ5  C12  N13  aromatic  1.346  0.020  1.346
 LZ5  N13  N15  aromatic  1.316  0.020  1.316
 LZ5  N3   H3   single    0.860  0.020  1.020
 LZ5  C5   H5   single    0.930  0.020  1.080
 LZ5  C9   H9   single    0.930  0.020  1.080
 LZ5  C6   H6   single    0.930  0.020  1.080
 LZ5  C7   H7   single    0.930  0.020  1.080
 LZ5  C8   H8   single    0.930  0.020  1.080
 LZ5  C11  H11  single    0.930  0.020  1.080
 LZ5  N13  H13  single    0.860  0.020  1.020
 LZ5  C12  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
 LZ5  C10  C2   N3   114.07  3.000
 LZ5  C10  C2   O1   120.71  3.000
 LZ5  N3   C2   O1   125.22  3.000
 LZ5  H3   N3   C4   115.17  3.000
 LZ5  H3   N3   C2   115.43  3.000
 LZ5  C4   N3   C2   129.37  3.000
 LZ5  C9   C4   C5   119.02  3.000
 LZ5  C9   C4   N3   116.54  3.000
 LZ5  C5   C4   N3   124.43  3.000
 LZ5  H5   C5   C6   119.40  3.000
 LZ5  H5   C5   C4   121.04  3.000
 LZ5  C6   C5   C4   119.56  3.000
 LZ5  H6   C6   C7   119.94  3.000
 LZ5  H6   C6   C5   118.67  3.000
 LZ5  C7   C6   C5   121.40  3.000
 LZ5  H7   C7   C8   120.52  3.000
 LZ5  H7   C7   C6   120.55  3.000
 LZ5  C8   C7   C6   118.93  3.000
 LZ5  H8   C8   C9   119.29  3.000
 LZ5  H8   C8   C7   120.33  3.000
 LZ5  C9   C8   C7   120.38  3.000
 LZ5  H9   C9   C8   119.69  3.000
 LZ5  H9   C9   C4   119.59  3.000
 LZ5  C8   C9   C4   120.71  3.000
 LZ5  N15  C10  C11  111.33  3.000
 LZ5  N15  C10  C2   122.03  3.000
 LZ5  C11  C10  C2   126.63  3.000
 LZ5  H11  C11  C12  127.72  3.000
 LZ5  H11  C11  C10  128.24  3.000
 LZ5  C12  C11  C10  104.05  3.000
 LZ5  H12  C12  N13  121.81  3.000
 LZ5  H12  C12  C11  131.84  3.000
 LZ5  N13  C12  C11  106.35  3.000
 LZ5  H13  N13  N15  119.78  3.000
 LZ5  H13  N13  C12  126.94  3.000
 LZ5  N15  N13  C12  113.28  3.000
 LZ5  N13  N15  C10  104.99  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
 LZ5  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 LZ5  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 LZ5  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 LZ5  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 LZ5  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 LZ5  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 LZ5  CONST_07  N13  C12  C11  C10    0.00   0.0  0
 LZ5  CONST_08  C12  N13  N15  C10    0.00   0.0  0
 LZ5  CONST_09  N13  N15  C10  C11    0.00   0.0  0
 LZ5  CONST_10  N15  N13  C12  C11    0.00   0.0  0
 LZ5  CONST_11  N15  C10  C11  C12    0.00   0.0  0
 LZ5  CONST_12  C12  C11  C10  C2   180.00   0.0  0
 LZ5  CONST_13  N13  N15  C10  C2   180.00   0.0  0
 LZ5  CONST_14  C6   C5   C4   N3   180.00   0.0  0
 LZ5  CONST_15  C8   C9   C4   N3   180.00   0.0  0
 LZ5  CONST_16  H6   C6   C5   C4   180.00   0.0  0
 LZ5  CONST_17  H8   C8   C9   C4   180.00   0.0  0
 LZ5  CONST_18  H9   C9   C4   C5   180.00   0.0  0
 LZ5  CONST_19  H7   C7   C6   C5   180.00   0.0  0
 LZ5  CONST_20  H5   C5   C6   C7   180.00   0.0  0
 LZ5  CONST_21  H12  C12  C11  C10  180.00   0.0  0
 LZ5  CONST_22  H13  N13  N15  C10  180.00   0.0  0
 LZ5  CONST_23  H11  C11  C12  N13  180.00   0.0  0
 LZ5  CONST_24  C10  C2   N3   C4   180.00   0.0  0
 LZ5  CONST_25  C5   C4   N3   C2     0.00   0.0  0
 LZ5  CONST_26  C9   C4   N3   C2   180.00   0.0  0
 LZ5  CONST_27  H3   N3   C4   C5   180.00   0.0  0
 LZ5  CONST_28  C4   N3   C2   O1     0.00   0.0  0
 LZ5  Var_01    C11  C10  C2   O1    -0.78  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
 LZ5  plan-1  C2   0.020
 LZ5  plan-1  C10  0.020
 LZ5  plan-1  C11  0.020
 LZ5  plan-1  C12  0.020
 LZ5  plan-1  N13  0.020
 LZ5  plan-1  N15  0.020
 LZ5  plan-1  H11  0.020
 LZ5  plan-1  H13  0.020
 LZ5  plan-1  H12  0.020
 LZ5  plan-2  N3   0.020
 LZ5  plan-2  C4   0.020
 LZ5  plan-2  C5   0.020
 LZ5  plan-2  C6   0.020
 LZ5  plan-2  C7   0.020
 LZ5  plan-2  C8   0.020
 LZ5  plan-2  C9   0.020
 LZ5  plan-2  H5   0.020
 LZ5  plan-2  H9   0.020
 LZ5  plan-2  H6   0.020
 LZ5  plan-2  H7   0.020
 LZ5  plan-2  H8   0.020
 LZ5  plan-3  O1   0.020
 LZ5  plan-3  C2   0.020
 LZ5  plan-3  N3   0.020
 LZ5  plan-3  C4   0.020
 LZ5  plan-3  C10  0.020
 LZ5  plan-3  H3   0.020

