# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:22:03 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
#
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
 LZE  LZE  4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide  ligand  42  25  .  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_LZE
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
 LZE  C26   C   CH2   0  -0.321  32.3634   9.4670  64.8594
 LZE  C25   C   CH2   0  -0.440  31.5616   8.1986  64.5702
 LZE  C5    C   CH1   0  -0.054  30.4196   8.0535  65.5756
 LZE  N6    N   NH1   0  -0.654  29.6712   6.8270  65.3796
 LZE  C7    C   C     0   0.564  28.6563   6.7028  64.5208
 LZE  O8    O   O     0  -0.510  28.2214   7.6237  63.8287
 LZE  C9    C   CR5   0   0.061  28.0408   5.3644  64.4361
 LZE  N10   N   N     0  -0.267  28.4616   4.3327  65.1523
 LZE  N11   N   NR15  0  -0.409  27.6825   3.3350  64.8122
 LZE  C12   C   CR15  0  -0.002  26.7498   3.6557  63.8929
 LZE  C13   C   CR5   0   0.130  26.9533   4.9915  63.6167
 LZE  N14   N   NH1   0  -0.698  26.2858   5.8421  62.7486
 LZE  C15   C   C     0   0.470  25.2443   5.4992  61.9732
 LZE  O16   O   O     0  -0.430  24.7481   4.3903  61.9303
 LZE  C17   C   CR6   0   0.079  24.7239   6.6312  61.1343
 LZE  C18   C   CR6   0  -0.088  23.7354   7.4820  61.6126
 LZE  C20   C   CR16  0  -0.190  23.2053   8.4933  60.8290
 LZE  C21   C   CR16  0  -0.275  23.6739   8.6539  59.5342
 LZE  C22   C   CR16  0  -0.190  24.6599   7.8220  59.0264
 LZE  C23   C   CR6   0  -0.089  25.1705   6.8185  59.8322
 LZE  C4    C   CH2   0  -0.458  30.9625   8.1144  66.9988
 LZE  N24   N   NH1   0  -0.575  32.8606   9.5506  66.2227
 LZE  C3    C   CH2   0  -0.320  31.7933   9.3829  67.1947
 LZE  CL1   CL  CL    0  -0.101  26.4066   5.7786  59.2161
 LZE  CL7   CL  CL    0  -0.100  23.1652   7.2743  63.2316
 LZE  H261  H   HCH2  0   0.240  33.2063   9.5430  64.1702
 LZE  H262  H   HCH2  0   0.218  31.7304  10.3421  64.6743
 LZE  H251  H   HCH2  0   0.237  31.1666   8.2250  63.5516
 LZE  H252  H   HCH2  0   0.220  32.2164   7.3237  64.6418
 LZE  H24   H   HNH1  0   0.340  33.5537   8.8246  66.3661
 LZE  H5    H   HCH1  0   0.241  29.7249   8.8869  65.4362
 LZE  H6    H   HNH1  0   0.404  29.9798   6.0000  65.8694
 LZE  H4C1  H   HCH2  0   0.242  30.1411   8.0869  67.7189
 LZE  H4C2  H   HCH2  0   0.224  31.5929   7.2379  67.1900
 LZE  H11   H   HNR5  0   0.434  27.8126   2.4302  65.2379
 LZE  H12   H   HCR5  0   0.308  26.0441   2.9343  63.5244
 LZE  H14   H   HNH1  0   0.427  26.6431   6.7893  62.7230
 LZE  H20   H   HCR6  0   0.293  22.4379   9.1446  61.2230
 LZE  H21   H   HCR6  0   0.286  23.2661   9.4391  58.9128
 LZE  H22   H   HCR6  0   0.293  25.0254   7.9534  58.0177
 LZE  H3C1  H   HCH2  0   0.220  31.1357  10.2566  67.1308
 LZE  H3C2  H   HCH2  0   0.241  32.2244   9.3931  68.1974

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
 LZE  C26  C25   single    1.528  0.020  1.528
 LZE  C26  N24   single    1.454  0.020  1.454
 LZE  C25  C5    single    1.528  0.020  1.528
 LZE  C5   N6    single    1.450  0.020  1.450
 LZE  C5   C4    single    1.524  0.020  1.524
 LZE  N6   C7    single    1.335  0.020  1.335
 LZE  C7   O8    double    1.231  0.020  1.231
 LZE  C7   C9    single    1.476  0.020  1.476
 LZE  C9   N10   aromatic  1.325  0.020  1.325
 LZE  C9   C13   aromatic  1.412  0.020  1.412
 LZE  N10  N11   aromatic  1.311  0.020  1.311
 LZE  N11  C12   aromatic  1.348  0.020  1.348
 LZE  C12  C13   aromatic  1.379  0.020  1.379
 LZE  C13  N14   single    1.387  0.020  1.387
 LZE  N14  C15   single    1.343  0.020  1.343
 LZE  C15  O16   double    1.216  0.020  1.216
 LZE  C15  C17   single    1.502  0.020  1.502
 LZE  C17  C18   aromatic  1.389  0.020  1.389
 LZE  C17  C23   aromatic  1.389  0.020  1.389
 LZE  C18  C20   aromatic  1.385  0.020  1.385
 LZE  C18  CL7   single    1.729  0.020  1.729
 LZE  C20  C21   aromatic  1.386  0.020  1.386
 LZE  C21  C22   aromatic  1.386  0.020  1.386
 LZE  C22  C23   aromatic  1.385  0.020  1.385
 LZE  C23  CL1   single    1.729  0.020  1.729
 LZE  C4   C3    single    1.529  0.020  1.529
 LZE  N24  C3    single    1.453  0.020  1.453
 LZE  C26  H261  single    0.970  0.020  1.090
 LZE  C26  H262  single    0.970  0.020  1.090
 LZE  C25  H251  single    0.970  0.020  1.090
 LZE  C25  H252  single    0.970  0.020  1.090
 LZE  N24  H24   single    0.890  0.020  1.040
 LZE  C5   H5    single    0.970  0.020  1.090
 LZE  N6   H6    single    0.860  0.020  1.020
 LZE  C4   H4C1  single    0.970  0.020  1.090
 LZE  C4   H4C2  single    0.970  0.020  1.090
 LZE  N11  H11   single    0.860  0.020  1.020
 LZE  C12  H12   single    0.930  0.020  1.080
 LZE  N14  H14   single    0.860  0.020  1.020
 LZE  C20  H20   single    0.930  0.020  1.080
 LZE  C21  H21   single    0.930  0.020  1.080
 LZE  C22  H22   single    0.930  0.020  1.080
 LZE  C3   H3C1  single    0.970  0.020  1.090
 LZE  C3   H3C2  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
 LZE  H262  C26  H261  106.49  3.000
 LZE  H262  C26  N24   108.06  3.000
 LZE  H261  C26  N24   108.91  3.000
 LZE  H262  C26  C25   109.14  3.000
 LZE  H261  C26  C25   110.09  3.000
 LZE  N24   C26  C25   113.87  3.000
 LZE  H252  C25  H251  107.24  3.000
 LZE  H252  C25  C5    109.14  3.000
 LZE  H251  C25  C5    110.21  3.000
 LZE  H252  C25  C26   109.69  3.000
 LZE  H251  C25  C26   110.24  3.000
 LZE  C5    C25  C26   110.26  3.000
 LZE  H5    C5   C4    108.35  3.000
 LZE  H5    C5   N6    107.42  3.000
 LZE  C4    C5   N6    110.11  3.000
 LZE  H5    C5   C25   108.57  3.000
 LZE  C4    C5   C25   110.14  3.000
 LZE  N6    C5   C25   112.15  3.000
 LZE  H6    N6   C7    117.92  3.000
 LZE  H6    N6   C5    118.00  3.000
 LZE  C7    N6   C5    123.91  3.000
 LZE  C9    C7   O8    119.92  3.000
 LZE  C9    C7   N6    115.99  3.000
 LZE  O8    C7   N6    124.09  3.000
 LZE  C13   C9   N10   110.66  3.000
 LZE  C13   C9   C7    126.45  3.000
 LZE  N10   C9   C7    122.89  3.000
 LZE  N11   N10  C9    105.29  3.000
 LZE  H11   N11  C12   126.20  3.000
 LZE  H11   N11  N10   119.78  3.000
 LZE  C12   N11  N10   114.02  3.000
 LZE  H12   C12  C13   132.73  3.000
 LZE  H12   C12  N11   121.90  3.000
 LZE  C13   C12  N11   105.36  3.000
 LZE  N14   C13  C12   130.43  3.000
 LZE  N14   C13  C9    124.90  3.000
 LZE  C12   C13  C9    104.67  3.000
 LZE  H14   N14  C15   119.86  3.000
 LZE  H14   N14  C13   114.81  3.000
 LZE  C15   N14  C13   125.32  3.000
 LZE  C17   C15  O16   121.76  3.000
 LZE  C17   C15  N14   113.50  3.000
 LZE  O16   C15  N14   124.74  3.000
 LZE  C23   C17  C18   117.96  3.000
 LZE  C23   C17  C15   120.91  3.000
 LZE  C18   C17  C15   121.05  3.000
 LZE  CL7   C18  C20   119.43  3.000
 LZE  CL7   C18  C17   118.91  3.000
 LZE  C20   C18  C17   121.66  3.000
 LZE  H20   C20  C21   120.71  3.000
 LZE  H20   C20  C18   120.37  3.000
 LZE  C21   C20  C18   118.92  3.000
 LZE  H21   C21  C22   119.57  3.000
 LZE  H21   C21  C20   119.56  3.000
 LZE  C22   C21  C20   120.87  3.000
 LZE  H22   C22  C23   120.44  3.000
 LZE  H22   C22  C21   120.62  3.000
 LZE  C23   C22  C21   118.94  3.000
 LZE  CL1   C23  C22   119.49  3.000
 LZE  CL1   C23  C17   118.87  3.000
 LZE  C22   C23  C17   121.64  3.000
 LZE  H4C2  C4   H4C1  107.29  3.000
 LZE  H4C2  C4   C3    109.18  3.000
 LZE  H4C1  C4   C3    110.17  3.000
 LZE  H4C2  C4   C5    109.61  3.000
 LZE  H4C1  C4   C5    110.28  3.000
 LZE  C3    C4   C5    110.26  3.000
 LZE  H24   N24  C3    108.96  3.000
 LZE  H24   N24  C26   108.98  3.000
 LZE  C3    N24  C26   111.68  3.000
 LZE  H3C2  C3   H3C1  106.45  3.000
 LZE  H3C2  C3   N24   108.86  3.000
 LZE  H3C1  C3   N24   108.05  3.000
 LZE  H3C2  C3   C4    109.88  3.000
 LZE  H3C1  C3   C4    109.16  3.000
 LZE  N24   C3   C4    114.15  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
 LZE  CONST_01  C12  N11  N10  C9     0.00   0.0  0
 LZE  CONST_02  N11  C12  C13  C9     0.00   0.0  0
 LZE  CONST_03  C12  C13  C9   N10    0.00   0.0  0
 LZE  CONST_04  C13  C12  N11  N10    0.00   0.0  0
 LZE  CONST_05  C13  C9   N10  N11    0.00   0.0  0
 LZE  CONST_06  C21  C20  C18  C17    0.00   0.0  0
 LZE  CONST_07  C21  C22  C23  C17    0.00   0.0  0
 LZE  CONST_08  C22  C23  C17  C18    0.00   0.0  0
 LZE  CONST_09  C22  C21  C20  C18    0.00   0.0  0
 LZE  CONST_10  C23  C17  C18  C20    0.00   0.0  0
 LZE  CONST_11  C23  C22  C21  C20    0.00   0.0  0
 LZE  CONST_12  N11  N10  C9   C7   180.00   0.0  0
 LZE  CONST_13  C12  C13  C9   C7   180.00   0.0  0
 LZE  CONST_14  N14  C13  C9   N10  180.00   0.0  0
 LZE  CONST_15  N14  C13  C12  N11  180.00   0.0  0
 LZE  CONST_16  C20  C18  C17  C15  180.00   0.0  0
 LZE  CONST_17  C22  C23  C17  C15  180.00   0.0  0
 LZE  CONST_18  CL1  C23  C17  C18  180.00   0.0  0
 LZE  CONST_19  CL7  C18  C20  C21  180.00   0.0  0
 LZE  CONST_20  CL1  C23  C22  C21  180.00   0.0  0
 LZE  CONST_21  CL7  C18  C17  C23  180.00   0.0  0
 LZE  CONST_22  H11  N11  N10  C9   180.00   0.0  0
 LZE  CONST_23  H12  C12  C13  C9   180.00   0.0  0
 LZE  CONST_24  H20  C20  C18  C17  180.00   0.0  0
 LZE  CONST_25  H22  C22  C23  C17  180.00   0.0  0
 LZE  CONST_26  H21  C21  C20  C18  180.00   0.0  0
 LZE  CONST_27  C9   C7   N6   C5   180.00   0.0  0
 LZE  CONST_28  C17  C15  N14  C13  180.00   0.0  0
 LZE  CONST_29  C15  N14  C13  C9   180.00   0.0  0
 LZE  CONST_30  C15  N14  C13  C12    0.00   0.0  0
 LZE  CONST_31  H14  N14  C13  C9     0.00   0.0  0
 LZE  CONST_32  O8   C7   N6   C5     0.00   0.0  0
 LZE  CONST_33  O16  C15  N14  C13    0.00   0.0  0
 LZE  CONST_34  H6   N6   C7   C9     0.00   0.0  0
 LZE  Var_01    C4   C3   N24  C26   53.46  30.0  1
 LZE  Var_02    C3   N24  C26  C25  -53.62  30.0  1
 LZE  Var_03    N24  C26  C25  C5    54.67  30.0  1
 LZE  Var_04    N24  C3   C4   C5   -54.27  30.0  1
 LZE  Var_05    N10  C9   C7   N6    -0.51  30.0  2
 LZE  Var_06    C18  C17  C15  N14  -89.33  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
 LZE  chir_01  C5  C25  N6  C4  negativ

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
 LZE  plan-1  C7   0.020
 LZE  plan-1  C9   0.020
 LZE  plan-1  N10  0.020
 LZE  plan-1  N11  0.020
 LZE  plan-1  C12  0.020
 LZE  plan-1  C13  0.020
 LZE  plan-1  N14  0.020
 LZE  plan-1  H11  0.020
 LZE  plan-1  H12  0.020
 LZE  plan-2  C15  0.020
 LZE  plan-2  C17  0.020
 LZE  plan-2  C18  0.020
 LZE  plan-2  C20  0.020
 LZE  plan-2  C21  0.020
 LZE  plan-2  C22  0.020
 LZE  plan-2  C23  0.020
 LZE  plan-2  CL1  0.020
 LZE  plan-2  CL7  0.020
 LZE  plan-2  H20  0.020
 LZE  plan-2  H21  0.020
 LZE  plan-2  H22  0.020
 LZE  plan-3  C13  0.020
 LZE  plan-3  N14  0.020
 LZE  plan-3  C15  0.020
 LZE  plan-3  O16  0.020
 LZE  plan-3  C17  0.020
 LZE  plan-3  H14  0.020
 LZE  plan-4  C5   0.020
 LZE  plan-4  N6   0.020
 LZE  plan-4  C7   0.020
 LZE  plan-4  O8   0.020
 LZE  plan-4  C9   0.020
 LZE  plan-4  H6   0.020

