# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:08:06 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1C(=O)NC2CC2)c3ccccc3
#
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
 K4T  K4T  ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide  ligand  33  18  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K4T
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
 K4T  C5   C  C     0   0.506  -2.3883  -0.4855   0.0370
 K4T  C6   C  CR5   0   0.289   1.2715  -0.3058   0.0043
 K4T  C8   C  CH1   0  -0.083  -4.2660   0.9235  -0.5566
 K4T  C10  C  CH2   0  -0.512  -4.6698   2.3543  -0.4151
 K4T  C13  C  CH3   0  -0.514  -0.7928  -3.1210   0.1954
 K4T  C15  C  CR16  0  -0.334   2.8487   1.6140  -0.0409
 K4T  C17  C  CR16  0  -0.235   4.1363   2.1300  -0.0598
 K4T  C1   C  CR5   0   0.339  -0.9137  -0.6003   0.0047
 K4T  N2   N  NR5   0  -0.314  -0.2561  -1.7785   0.1000
 K4T  C3   C  CR15  0  -0.561   0.0506   0.3831  -0.0613
 K4T  N4   N  N     0  -0.291   1.0527  -1.6117   0.0962
 K4T  N7   N  NH1   0  -0.655  -2.8708   0.6294  -0.5373
 K4T  C9   C  CH2   0  -0.484  -4.9220   1.3915   0.7036
 K4T  O11  O  O     0  -0.473  -3.0929  -1.3314   0.5664
 K4T  C12  C  CR6   0   0.060   2.6326   0.2359  -0.0164
 K4T  C14  C  CR16  0  -0.294   3.7412  -0.6134  -0.0107
 K4T  C16  C  CR16  0  -0.237   5.0269  -0.0965  -0.0294
 K4T  C18  C  CR16  0  -0.267   5.2321   1.2777  -0.0544
 K4T  H1   H  HCH1  0   0.271  -4.8588   0.3037  -1.2221
 K4T  H2   H  HCH2  0   0.260  -3.8836   3.0870  -0.2835
 K4T  H3   H  HCH2  0   0.261  -5.5082   2.6988  -1.0057
 K4T  H4   H  HCH3  0   0.260  -1.5696  -3.2790  -0.5466
 K4T  H5   H  HCH3  0   0.266   0.0244  -3.8093   0.0056
 K4T  H6   H  HCH3  0   0.261  -1.1999  -3.3098   1.1858
 K4T  H7   H  HCR6  0   0.248   2.0098   2.2983  -0.0412
 K4T  H8   H  HCR6  0   0.258   4.2806   3.2025  -0.0771
 K4T  H9   H  HCR5  0   0.282  -0.1102   1.4468  -0.1283
 K4T  H10  H  HNH1  0   0.412  -2.2547   1.2038  -1.0908
 K4T  H11  H  HCH2  0   0.258  -5.9360   1.0648   0.8915
 K4T  H12  H  HCH2  0   0.257  -4.3028   1.4735   1.5876
 K4T  H13  H  HCR6  0   0.252   3.5971  -1.6857   0.0074
 K4T  H14  H  HCR6  0   0.258   5.8727  -0.7717  -0.0244
 K4T  H15  H  HCR6  0   0.257   6.2368   1.6796  -0.0694

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
 K4T  O11  C5   double    1.222  0.020  1.222
 K4T  C13  N2   single    1.449  0.020  1.449
 K4T  C9   C8   single    1.496  0.020  1.496
 K4T  C9   C10  single    1.497  0.020  1.497
 K4T  C8   N7   single    1.426  0.020  1.426
 K4T  C8   C10  single    1.493  0.020  1.493
 K4T  C5   N7   single    1.344  0.020  1.344
 K4T  C5   C1   single    1.479  0.020  1.479
 K4T  N2   C1   aromatic  1.353  0.020  1.353
 K4T  N2   N4   aromatic  1.319  0.020  1.319
 K4T  C1   C3   aromatic  1.379  0.020  1.379
 K4T  N4   C6   aromatic  1.327  0.020  1.327
 K4T  C3   C6   aromatic  1.403  0.020  1.403
 K4T  C6   C12  single    1.465  0.020  1.465
 K4T  C12  C14  aromatic  1.397  0.020  1.397
 K4T  C12  C15  aromatic  1.395  0.020  1.395
 K4T  C14  C16  aromatic  1.386  0.020  1.386
 K4T  C15  C17  aromatic  1.387  0.020  1.387
 K4T  C16  C18  aromatic  1.390  0.020  1.390
 K4T  C17  C18  aromatic  1.388  0.020  1.388
 K4T  C8   H1   single    0.970  0.020  1.090
 K4T  C10  H2   single    0.970  0.020  1.090
 K4T  C10  H3   single    0.970  0.020  1.090
 K4T  C13  H4   single    0.970  0.020  1.090
 K4T  C13  H5   single    0.970  0.020  1.090
 K4T  C13  H6   single    0.970  0.020  1.090
 K4T  C15  H7   single    0.930  0.020  1.080
 K4T  C17  H8   single    0.930  0.020  1.080
 K4T  C3   H9   single    0.930  0.020  1.080
 K4T  N7   H10  single    0.860  0.020  1.020
 K4T  C9   H11  single    0.970  0.020  1.090
 K4T  C9   H12  single    0.970  0.020  1.090
 K4T  C14  H13  single    0.930  0.020  1.080
 K4T  C16  H14  single    0.930  0.020  1.080
 K4T  C18  H15  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
 K4T  O11  C5   N7   123.55  3.000
 K4T  N7   C5   C1   114.39  3.000
 K4T  O11  C5   C1   122.05  3.000
 K4T  C12  C6   N4   121.19  3.000
 K4T  C12  C6   C3   128.76  3.000
 K4T  N4   C6   C3   110.05  3.000
 K4T  H1   C8   C9   117.11  3.000
 K4T  H1   C8   N7   115.14  3.000
 K4T  C9   C8   N7   118.83  3.000
 K4T  H1   C8   C10  117.23  3.000
 K4T  N7   C8   C10  117.44  3.000
 K4T  C9   C8   C10   60.12  3.000
 K4T  H3   C10  H2   114.43  3.000
 K4T  H3   C10  C9   118.83  3.000
 K4T  H2   C10  C9   117.81  3.000
 K4T  H3   C10  C8   117.58  3.000
 K4T  H2   C10  C8   117.61  3.000
 K4T  C9   C10  C8    60.02  3.000
 K4T  H6   C13  H5   109.34  3.000
 K4T  H6   C13  H4   109.23  3.000
 K4T  H5   C13  H4   109.09  3.000
 K4T  H6   C13  N2   111.07  3.000
 K4T  H5   C13  N2   107.29  3.000
 K4T  H4   C13  N2   110.78  3.000
 K4T  H7   C15  C12  120.29  3.000
 K4T  H7   C15  C17  118.95  3.000
 K4T  C12  C15  C17  120.76  3.000
 K4T  H8   C17  C18  120.21  3.000
 K4T  H8   C17  C15  119.52  3.000
 K4T  C18  C17  C15  120.27  3.000
 K4T  C3   C1   N2   106.53  3.000
 K4T  C3   C1   C5   130.00  3.000
 K4T  N2   C1   C5   123.41  3.000
 K4T  N4   N2   C1   111.84  3.000
 K4T  N4   N2   C13  118.99  3.000
 K4T  C1   N2   C13  129.17  3.000
 K4T  H9   C3   C1   127.04  3.000
 K4T  H9   C3   C6   128.10  3.000
 K4T  C1   C3   C6   104.84  3.000
 K4T  N2   N4   C6   106.74  3.000
 K4T  H10  N7   C8   118.23  3.000
 K4T  H10  N7   C5   119.22  3.000
 K4T  C8   N7   C5   121.88  3.000
 K4T  H12  C9   H11  114.66  3.000
 K4T  H12  C9   C10  117.72  3.000
 K4T  H11  C9   C10  118.80  3.000
 K4T  H12  C9   C8   117.45  3.000
 K4T  H11  C9   C8   117.57  3.000
 K4T  C10  C9   C8    59.86  3.000
 K4T  C14  C12  C15  118.54  3.000
 K4T  C15  C12  C6   120.62  3.000
 K4T  C14  C12  C6   120.83  3.000
 K4T  H13  C14  C16  119.57  3.000
 K4T  H13  C14  C12  119.80  3.000
 K4T  C16  C14  C12  120.63  3.000
 K4T  H14  C16  C18  120.11  3.000
 K4T  H14  C16  C14  119.48  3.000
 K4T  C18  C16  C14  120.40  3.000
 K4T  H15  C18  C16  120.30  3.000
 K4T  H15  C18  C17  120.31  3.000
 K4T  C16  C18  C17  119.38  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
 K4T  CONST_01  C1   N2   N4   C6      0.00   0.0  0
 K4T  CONST_02  N2   C1   C3   C6      0.00   0.0  0
 K4T  CONST_03  C16  C14  C12  C6    180.00   0.0  0
 K4T  CONST_04  C17  C15  C12  C6    180.00   0.0  0
 K4T  CONST_05  N4   C6   C12  C15   180.00   0.0  0
 K4T  CONST_06  C3   C6   C12  C15     0.00   0.0  0
 K4T  CONST_07  C16  C14  C12  C15     0.00   0.0  0
 K4T  CONST_08  C16  C18  C17  C15     0.00   0.0  0
 K4T  CONST_09  C14  C12  C15  C17     0.00   0.0  0
 K4T  CONST_10  C14  C16  C18  C17     0.00   0.0  0
 K4T  CONST_11  N4   C6   C3   C1      0.00   0.0  0
 K4T  CONST_12  C12  C6   C3   C1    180.00   0.0  0
 K4T  CONST_13  C3   C6   N4   N2      0.00   0.0  0
 K4T  CONST_14  C12  C6   N4   N2    180.00   0.0  0
 K4T  CONST_15  N4   N2   C1   C3      0.00   0.0  0
 K4T  CONST_16  C14  C12  C6   C3    180.00   0.0  0
 K4T  CONST_17  C14  C12  C6   N4      0.00   0.0  0
 K4T  CONST_18  C18  C16  C14  C12     0.00   0.0  0
 K4T  CONST_19  C18  C17  C15  C12     0.00   0.0  0
 K4T  CONST_20  N4   N2   C1   C5    180.00   0.0  0
 K4T  CONST_21  C6   C3   C1   C5    180.00   0.0  0
 K4T  CONST_22  C13  N2   N4   C6    180.00   0.0  0
 K4T  CONST_23  C3   C1   N2   C13   180.00   0.0  0
 K4T  CONST_24  H13  C14  C12  C6      0.00   0.0  0
 K4T  CONST_25  H7   C15  C12  C6      0.00   0.0  0
 K4T  CONST_26  H15  C18  C17  C15   180.00   0.0  0
 K4T  CONST_27  H14  C16  C18  C17   180.00   0.0  0
 K4T  CONST_28  H9   C3   C1   N2    180.00   0.0  0
 K4T  CONST_29  H8   C17  C15  C12   180.00   0.0  0
 K4T  CONST_30  C1   C5   N7   C8    180.00   0.0  0
 K4T  CONST_31  O11  C5   N7   C8      0.00   0.0  0
 K4T  CONST_32  H10  N7   C5   C1      0.00   0.0  0
 K4T  Var_01    N7   C8   C9   C10   106.89  30.0  1
 K4T  Var_02    H2   C10  C9   C8   -107.50  30.0  1
 K4T  Var_03    C9   C8   N7   C5     74.59  30.0  2
 K4T  Var_04    O11  C5   C1   N2     24.17  30.0  2
 K4T  Var_05    H4   C13  N2   C1     47.11  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K4T  chir_01  C8  C9  N7  C10  both

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
 K4T  plan-1  C5   0.020
 K4T  plan-1  C6   0.020
 K4T  plan-1  C13  0.020
 K4T  plan-1  C1   0.020
 K4T  plan-1  N2   0.020
 K4T  plan-1  C3   0.020
 K4T  plan-1  N4   0.020
 K4T  plan-1  C12  0.020
 K4T  plan-1  H9   0.020
 K4T  plan-2  C6   0.020
 K4T  plan-2  C15  0.020
 K4T  plan-2  C17  0.020
 K4T  plan-2  C12  0.020
 K4T  plan-2  C14  0.020
 K4T  plan-2  C16  0.020
 K4T  plan-2  C18  0.020
 K4T  plan-2  H7   0.020
 K4T  plan-2  H8   0.020
 K4T  plan-2  H13  0.020
 K4T  plan-2  H14  0.020
 K4T  plan-2  H15  0.020
 K4T  plan-3  C5   0.020
 K4T  plan-3  C8   0.020
 K4T  plan-3  C1   0.020
 K4T  plan-3  N7   0.020
 K4T  plan-3  O11  0.020
 K4T  plan-3  H10  0.020

