# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:41:19 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2
#
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
 LZ7  LZ7  4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide  ligand  30  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ7
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
 LZ7  C1    C  CH3   0  -0.789  24.4121   5.7791  60.6981
 LZ7  C2    C  C     0   0.503  24.8662   4.7934  61.7410
 LZ7  O3    O  O     0  -0.477  24.3357   3.7064  61.8980
 LZ7  N4    N  NH1   0  -0.724  25.9285   5.1987  62.4771
 LZ7  C5    C  CR5   0   0.130  26.5543   4.4545  63.4625
 LZ7  C6    C  CR15  0  -0.008  26.2562   3.2016  63.9598
 LZ7  N7    N  NR15  0  -0.403  27.1863   2.9570  64.9063
 LZ7  N9    N  N     0  -0.275  28.0511   3.9246  65.0657
 LZ7  C10   C  CR5   0   0.068  27.6928   4.8597  64.1957
 LZ7  C11   C  C     0   0.551  28.4319   6.1239  64.0560
 LZ7  O12   O  O     0  -0.481  28.0741   6.9696  63.2451
 LZ7  N13   N  NH1   0  -0.758  29.4982   6.2423  64.8768
 LZ7  C14   C  CR6   0   0.379  30.4194   7.2879  64.9858
 LZ7  C15   C  CR16  0  -0.339  31.4432   7.1240  65.9226
 LZ7  C16   C  CR16  0  -0.397  32.4102   8.0965  66.1045
 LZ7  C17   C  CR6   0   0.510  32.3491   9.2447  65.3392
 LZ7  F18   F  F     0  -0.317  33.2855  10.1948  65.5052
 LZ7  C19   C  CR16  0  -0.400  31.3500   9.4364  64.4087
 LZ7  C20   C  CR16  0  -0.301  30.3803   8.4594  64.2281
 LZ7  H1C1  H  HCH3  0   0.256  24.7926   6.7857  60.8605
 LZ7  H1C2  H  HCH3  0   0.275  24.7514   5.4440  59.7168
 LZ7  H1C3  H  HCH3  0   0.268  23.3245   5.8139  60.6743
 LZ7  H4    H  HNH1  0   0.419  26.3316   6.1074  62.3010
 LZ7  H6    H  HCR5  0   0.307  25.4862   2.4902  63.7267
 LZ7  H7    H  HNR5  0   0.435  27.2605   2.1214  65.4662
 LZ7  H13   H  HNH1  0   0.425  29.6638   5.4562  65.4907
 LZ7  H15   H  HCR6  0   0.282  31.4872   6.2206  66.5193
 LZ7  H20   H  HCR6  0   0.291  29.6079   8.6247  63.4959
 LZ7  H16   H  HCR6  0   0.285  33.1984   7.9574  66.8325
 LZ7  H19   H  HCR6  0   0.282  31.3178  10.3427  63.8186

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
 LZ7  C1   C2    single    1.505  0.020  1.505
 LZ7  C2   O3    double    1.220  0.020  1.220
 LZ7  C2   N4    single    1.354  0.020  1.354
 LZ7  N4   C5    single    1.384  0.020  1.384
 LZ7  C5   C6    aromatic  1.381  0.020  1.381
 LZ7  C5   C10   aromatic  1.414  0.020  1.414
 LZ7  C6   N7    aromatic  1.349  0.020  1.349
 LZ7  N7   N9    aromatic  1.307  0.020  1.307
 LZ7  N9   C10   aromatic  1.326  0.020  1.326
 LZ7  C10  C11   single    1.471  0.020  1.471
 LZ7  C11  O12   double    1.225  0.020  1.225
 LZ7  C11  N13   single    1.351  0.020  1.351
 LZ7  N13  C14   single    1.398  0.020  1.398
 LZ7  C14  C15   aromatic  1.397  0.020  1.397
 LZ7  C14  C20   aromatic  1.396  0.020  1.396
 LZ7  C15  C16   aromatic  1.383  0.020  1.383
 LZ7  C16  C17   aromatic  1.381  0.020  1.381
 LZ7  C17  F18   single    1.344  0.020  1.344
 LZ7  C17  C19   aromatic  1.379  0.020  1.379
 LZ7  C19  C20   aromatic  1.388  0.020  1.388
 LZ7  C1   H1C1  single    0.970  0.020  1.090
 LZ7  C1   H1C2  single    0.970  0.020  1.090
 LZ7  C1   H1C3  single    0.970  0.020  1.090
 LZ7  C6   H6    single    0.930  0.020  1.080
 LZ7  N13  H13   single    0.860  0.020  1.020
 LZ7  N4   H4    single    0.860  0.020  1.020
 LZ7  N7   H7    single    0.860  0.020  1.020
 LZ7  C15  H15   single    0.930  0.020  1.080
 LZ7  C20  H20   single    0.930  0.020  1.080
 LZ7  C16  H16   single    0.930  0.020  1.080
 LZ7  C19  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
 LZ7  H1C3  C1   H1C2  107.51  3.000
 LZ7  H1C3  C1   H1C1  108.86  3.000
 LZ7  H1C2  C1   H1C1  108.04  3.000
 LZ7  H1C3  C1   C2    109.73  3.000
 LZ7  H1C2  C1   C2    109.16  3.000
 LZ7  H1C1  C1   C2    113.38  3.000
 LZ7  N4    C2   O3    122.54  3.000
 LZ7  N4    C2   C1    114.66  3.000
 LZ7  O3    C2   C1    122.79  3.000
 LZ7  H4    N4   C5    115.31  3.000
 LZ7  H4    N4   C2    119.19  3.000
 LZ7  C5    N4   C2    125.49  3.000
 LZ7  C10   C5   C6    104.31  3.000
 LZ7  C10   C5   N4    125.40  3.000
 LZ7  C6    C5   N4    130.29  3.000
 LZ7  H6    C6   N7    121.76  3.000
 LZ7  H6    C6   C5    132.67  3.000
 LZ7  N7    C6   C5    105.57  3.000
 LZ7  H7    N7   N9    119.78  3.000
 LZ7  H7    N7   C6    126.18  3.000
 LZ7  N9    N7   C6    114.04  3.000
 LZ7  C10   N9   N7    105.25  3.000
 LZ7  C11   C10  N9    122.17  3.000
 LZ7  C11   C10  C5    126.99  3.000
 LZ7  N9    C10  C5    110.84  3.000
 LZ7  N13   C11  O12   124.90  3.000
 LZ7  N13   C11  C10   114.47  3.000
 LZ7  O12   C11  C10   120.62  3.000
 LZ7  H13   N13  C14   115.24  3.000
 LZ7  H13   N13  C11   115.47  3.000
 LZ7  C14   N13  C11   129.29  3.000
 LZ7  C20   C14  C15   118.88  3.000
 LZ7  C20   C14  N13   124.54  3.000
 LZ7  C15   C14  N13   116.57  3.000
 LZ7  H15   C15  C16   119.03  3.000
 LZ7  H15   C15  C14   119.79  3.000
 LZ7  C16   C15  C14   121.18  3.000
 LZ7  H16   C16  C17   120.79  3.000
 LZ7  H16   C16  C15   120.48  3.000
 LZ7  C17   C16  C15   118.73  3.000
 LZ7  C19   C17  F18   119.34  3.000
 LZ7  C19   C17  C16   121.43  3.000
 LZ7  F18   C17  C16   119.23  3.000
 LZ7  H19   C19  C20   119.85  3.000
 LZ7  H19   C19  C17   120.40  3.000
 LZ7  C20   C19  C17   119.75  3.000
 LZ7  H20   C20  C19   118.77  3.000
 LZ7  H20   C20  C14   121.20  3.000
 LZ7  C19   C20  C14   120.03  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
 LZ7  CONST_01  N9    N7   C6   C5     0.00   0.0  0
 LZ7  CONST_02  N7    N9   C10  C5     0.00   0.0  0
 LZ7  CONST_03  N9    C10  C5   C6     0.00   0.0  0
 LZ7  CONST_04  C10   N9   N7   C6     0.00   0.0  0
 LZ7  CONST_05  C10   C5   C6   N7     0.00   0.0  0
 LZ7  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 LZ7  CONST_07  C17   C19  C20  C14    0.00   0.0  0
 LZ7  CONST_08  C19   C20  C14  C15    0.00   0.0  0
 LZ7  CONST_09  C19   C17  C16  C15    0.00   0.0  0
 LZ7  CONST_10  C20   C14  C15  C16    0.00   0.0  0
 LZ7  CONST_11  C20   C19  C17  C16    0.00   0.0  0
 LZ7  CONST_12  N7    C6   C5   N4   180.00   0.0  0
 LZ7  CONST_13  N9    C10  C5   N4   180.00   0.0  0
 LZ7  CONST_14  C11   C10  C5   C6   180.00   0.0  0
 LZ7  CONST_15  C11   C10  N9   N7   180.00   0.0  0
 LZ7  CONST_16  C16   C15  C14  N13  180.00   0.0  0
 LZ7  CONST_17  C19   C20  C14  N13  180.00   0.0  0
 LZ7  CONST_18  F18   C17  C16  C15  180.00   0.0  0
 LZ7  CONST_19  C20   C19  C17  F18  180.00   0.0  0
 LZ7  CONST_20  H7    N7   C6   C5   180.00   0.0  0
 LZ7  CONST_21  H6    C6   N7   N9   180.00   0.0  0
 LZ7  CONST_22  H16   C16  C15  C14  180.00   0.0  0
 LZ7  CONST_23  H19   C19  C20  C14  180.00   0.0  0
 LZ7  CONST_24  H20   C20  C14  C15  180.00   0.0  0
 LZ7  CONST_25  H15   C15  C16  C17  180.00   0.0  0
 LZ7  CONST_26  N13   C11  C10  C5   180.00   0.0  0
 LZ7  CONST_27  C14   N13  C11  C10  180.00   0.0  0
 LZ7  CONST_28  C6    C5   N4   C2     0.00   0.0  0
 LZ7  CONST_29  C10   C5   N4   C2   180.00   0.0  0
 LZ7  CONST_30  C15   C14  N13  C11  180.00   0.0  0
 LZ7  CONST_31  C20   C14  N13  C11    0.00   0.0  0
 LZ7  CONST_32  H4    N4   C5   C6   180.00   0.0  0
 LZ7  CONST_33  H13   N13  C14  C15    0.00   0.0  0
 LZ7  CONST_34  C5    N4   C2   C1   180.00   0.0  0
 LZ7  CONST_35  C5    N4   C2   O3     0.00   0.0  0
 LZ7  CONST_36  C14   N13  C11  O12    0.00   0.0  0
 LZ7  Var_01    H1C1  C1   C2   O3   164.15  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
 LZ7  plan-1  N13  0.020
 LZ7  plan-1  C14  0.020
 LZ7  plan-1  C15  0.020
 LZ7  plan-1  C16  0.020
 LZ7  plan-1  C17  0.020
 LZ7  plan-1  F18  0.020
 LZ7  plan-1  C19  0.020
 LZ7  plan-1  C20  0.020
 LZ7  plan-1  H15  0.020
 LZ7  plan-1  H20  0.020
 LZ7  plan-1  H16  0.020
 LZ7  plan-1  H19  0.020
 LZ7  plan-2  C1   0.020
 LZ7  plan-2  C2   0.020
 LZ7  plan-2  O3   0.020
 LZ7  plan-2  N4   0.020
 LZ7  plan-2  C5   0.020
 LZ7  plan-2  H4   0.020
 LZ7  plan-3  N4   0.020
 LZ7  plan-3  C5   0.020
 LZ7  plan-3  C6   0.020
 LZ7  plan-3  N7   0.020
 LZ7  plan-3  N9   0.020
 LZ7  plan-3  C10  0.020
 LZ7  plan-3  C11  0.020
 LZ7  plan-3  O12  0.020
 LZ7  plan-3  N13  0.020
 LZ7  plan-3  C14  0.020
 LZ7  plan-3  H6   0.020
 LZ7  plan-3  H7   0.020
 LZ7  plan-3  H13  0.020

