# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:55:12 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(F)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
 LZA  LZA  4-{[(2,6-difluorophenyl)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_LZA
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
 LZA  C26   C  CH2   0  -0.298  32.0629   9.2666  67.2513
 LZA  C25   C  CH2   0  -0.443  31.1399   8.0634  67.1142
 LZA  C5    C  CH1   0  -0.064  30.5031   8.0422  65.7284
 LZA  N6    N  NH1   0  -0.653  29.6768   6.8596  65.5808
 LZA  C7    C  C     0   0.565  28.6408   6.7758  64.7418
 LZA  O8    O  O     0  -0.509  28.2293   7.7136  64.0584
 LZA  C9    C  CR5   0   0.059  27.9766   5.4607  64.6655
 LZA  N10   N  N     0  -0.267  28.3563   4.4208  65.3928
 LZA  N11   N  NR15  0  -0.409  27.5504   3.4461  65.0488
 LZA  C12   C  CR15  0  -0.002  26.6397   3.7899  64.1158
 LZA  C13   C  CR5   0   0.127  26.8880   5.1171  63.8341
 LZA  N14   N  NH1   0  -0.710  26.2643   5.9834  62.9495
 LZA  C15   C  C     0   0.520  25.2564   5.6534  62.1224
 LZA  O16   O  O     0  -0.444  24.7356   4.5545  62.0863
 LZA  C17   C  CR6   0  -0.475  24.8065   6.7686  61.2293
 LZA  C18   C  CR6   0   0.584  25.6239   7.3074  60.2473
 LZA  F19   F  F     0  -0.296  26.8736   6.8403  60.1450
 LZA  C20   C  CR16  0  -0.417  25.1979   8.2868  59.3730
 LZA  C21   C  CR16  0  -0.223  23.8956   8.7497  59.4899
 LZA  C22   C  CR16  0  -0.419  23.0377   8.2422  60.4559
 LZA  C23   C  CR6   0   0.568  23.5102   7.2579  61.2987
 LZA  F24   F  F     0  -0.294  22.7031   6.7621  62.2407
 LZA  C4    C  CH2   0  -0.425  31.5828   8.1228  64.6492
 LZA  N24   N  NH1   0  -0.595  33.0737   9.2411  66.2107
 LZA  C3    C  CH2   0  -0.298  32.4800   9.3282  64.8889
 LZA  H261  H  HCH2  0   0.191  31.4524  10.1849  67.2238
 LZA  H262  H  HCH2  0   0.238  32.5541   9.2444  68.2258
 LZA  H251  H  HCH2  0   0.224  31.7184   7.1462  67.2666
 LZA  H252  H  HCH2  0   0.244  30.3667   8.0978  67.8848
 LZA  H24   H  HNH1  0   0.353  33.7162  10.0107  66.3451
 LZA  H5    H  HCH1  0   0.239  29.8527   8.9168  65.6368
 LZA  H6    H  HNH1  0   0.404  29.9698   6.0166  66.0528
 LZA  H4C1  H  HCH2  0   0.220  32.1836   7.2087  64.6732
 LZA  H4C2  H  HCH2  0   0.238  31.1227   8.1889  63.6612
 LZA  H11   H  HNR5  0   0.434  27.6475   2.5399  65.4804
 LZA  H12   H  HCR5  0   0.308  25.9169   3.0882  63.7428
 LZA  H14   H  HNH1  0   0.426  26.6263   6.9291  62.9603
 LZA  H20   H  HCR6  0   0.293  25.8679   8.6773  58.6195
 LZA  H21   H  HCR6  0   0.288  23.5426   9.5197  58.8180
 LZA  H22   H  HCR6  0   0.292  22.0235   8.6043  60.5536
 LZA  H3C1  H  HCH2  0   0.236  33.2755   9.3532  64.1419
 LZA  H3C2  H  HCH2  0   0.190  31.8859  10.2478  64.7533

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
 LZA  C26  C25   single    1.523  0.020  1.523
 LZA  C26  N24   single    1.451  0.020  1.451
 LZA  C25  C5    single    1.525  0.020  1.525
 LZA  C5   N6    single    1.450  0.020  1.450
 LZA  C5   C4    single    1.529  0.020  1.529
 LZA  N6   C7    single    1.336  0.020  1.336
 LZA  C7   O8    double    1.231  0.020  1.231
 LZA  C7   C9    single    1.475  0.020  1.475
 LZA  C9   N10   aromatic  1.325  0.020  1.325
 LZA  C9   C13   aromatic  1.412  0.020  1.412
 LZA  N10  N11   aromatic  1.311  0.020  1.311
 LZA  N11  C12   aromatic  1.348  0.020  1.348
 LZA  C12  C13   aromatic  1.379  0.020  1.379
 LZA  C13  N14   single    1.386  0.020  1.386
 LZA  N14  C15   single    1.345  0.020  1.345
 LZA  C15  O16   double    1.217  0.020  1.217
 LZA  C15  C17   single    1.498  0.020  1.498
 LZA  C17  C18   aromatic  1.387  0.020  1.387
 LZA  C17  C23   aromatic  1.387  0.020  1.387
 LZA  C18  F19   single    1.338  0.020  1.338
 LZA  C18  C20   aromatic  1.380  0.020  1.380
 LZA  C20  C21   aromatic  1.387  0.020  1.387
 LZA  C21  C22   aromatic  1.388  0.020  1.388
 LZA  C22  C23   aromatic  1.379  0.020  1.379
 LZA  C23  F24   single    1.336  0.020  1.336
 LZA  C4   C3    single    1.522  0.020  1.522
 LZA  N24  C3    single    1.452  0.020  1.452
 LZA  C26  H261  single    0.970  0.020  1.090
 LZA  C26  H262  single    0.970  0.020  1.090
 LZA  C25  H251  single    0.970  0.020  1.090
 LZA  C25  H252  single    0.970  0.020  1.090
 LZA  N24  H24   single    0.890  0.020  1.040
 LZA  C5   H5    single    0.970  0.020  1.090
 LZA  N6   H6    single    0.860  0.020  1.020
 LZA  C4   H4C1  single    0.970  0.020  1.090
 LZA  C4   H4C2  single    0.970  0.020  1.090
 LZA  N11  H11   single    0.860  0.020  1.020
 LZA  C12  H12   single    0.930  0.020  1.080
 LZA  N14  H14   single    0.860  0.020  1.020
 LZA  C20  H20   single    0.930  0.020  1.080
 LZA  C21  H21   single    0.930  0.020  1.080
 LZA  C22  H22   single    0.930  0.020  1.080
 LZA  C3   H3C1  single    0.970  0.020  1.090
 LZA  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
 LZA  H262  C26  H261  106.75  3.000
 LZA  H262  C26  N24   109.05  3.000
 LZA  H261  C26  N24   112.48  3.000
 LZA  H262  C26  C25   109.70  3.000
 LZA  H261  C26  C25   108.67  3.000
 LZA  N24   C26  C25   110.11  3.000
 LZA  H252  C25  H251  107.58  3.000
 LZA  H252  C25  C5    110.24  3.000
 LZA  H251  C25  C5    109.60  3.000
 LZA  H252  C25  C26   109.92  3.000
 LZA  H251  C25  C26   109.21  3.000
 LZA  C5    C25  C26   110.24  3.000
 LZA  H5    C5   C4    108.59  3.000
 LZA  H5    C5   N6    107.74  3.000
 LZA  C4    C5   N6    111.93  3.000
 LZA  H5    C5   C25   108.25  3.000
 LZA  C4    C5   C25   110.23  3.000
 LZA  N6    C5   C25   109.98  3.000
 LZA  H6    N6   C7    117.80  3.000
 LZA  H6    N6   C5    117.90  3.000
 LZA  C7    N6   C5    123.85  3.000
 LZA  C9    C7   O8    119.99  3.000
 LZA  C9    C7   N6    115.95  3.000
 LZA  O8    C7   N6    124.06  3.000
 LZA  C13   C9   N10   110.68  3.000
 LZA  C13   C9   C7    126.47  3.000
 LZA  N10   C9   C7    122.85  3.000
 LZA  N11   N10  C9    105.28  3.000
 LZA  H11   N11  C12   126.18  3.000
 LZA  H11   N11  N10   119.79  3.000
 LZA  C12   N11  N10   114.04  3.000
 LZA  H12   C12  C13   132.75  3.000
 LZA  H12   C12  N11   121.88  3.000
 LZA  C13   C12  N11   105.37  3.000
 LZA  N14   C13  C12   130.59  3.000
 LZA  N14   C13  C9    124.78  3.000
 LZA  C12   C13  C9    104.63  3.000
 LZA  H14   N14  C15   120.24  3.000
 LZA  H14   N14  C13   114.58  3.000
 LZA  C15   N14  C13   125.18  3.000
 LZA  C17   C15  O16   121.75  3.000
 LZA  C17   C15  N14   114.14  3.000
 LZA  O16   C15  N14   124.11  3.000
 LZA  C23   C17  C18   116.69  3.000
 LZA  C23   C17  C15   120.89  3.000
 LZA  C18   C17  C15   122.31  3.000
 LZA  C20   C18  F19   119.18  3.000
 LZA  C20   C18  C17   122.85  3.000
 LZA  F19   C18  C17   117.97  3.000
 LZA  H20   C20  C21   121.33  3.000
 LZA  H20   C20  C18   120.43  3.000
 LZA  C21   C20  C18   118.24  3.000
 LZA  H21   C21  C22   119.41  3.000
 LZA  H21   C21  C20   119.47  3.000
 LZA  C22   C21  C20   121.13  3.000
 LZA  H22   C22  C23   120.34  3.000
 LZA  H22   C22  C21   121.34  3.000
 LZA  C23   C22  C21   118.32  3.000
 LZA  F24   C23  C22   119.26  3.000
 LZA  F24   C23  C17   117.96  3.000
 LZA  C22   C23  C17   122.77  3.000
 LZA  H4C2  C4   H4C1  107.57  3.000
 LZA  H4C2  C4   C3    110.06  3.000
 LZA  H4C1  C4   C3    109.54  3.000
 LZA  H4C2  C4   C5    110.15  3.000
 LZA  H4C1  C4   C5    109.17  3.000
 LZA  C3    C4   C5    110.31  3.000
 LZA  H24   N24  C3    109.58  3.000
 LZA  H24   N24  C26   109.50  3.000
 LZA  C3    N24  C26   111.54  3.000
 LZA  H3C2  C3   H3C1  106.82  3.000
 LZA  H3C2  C3   N24   112.47  3.000
 LZA  H3C1  C3   N24   109.06  3.000
 LZA  H3C2  C3   C4    108.87  3.000
 LZA  H3C1  C3   C4    109.88  3.000
 LZA  N24   C3   C4    109.70  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
 LZA  CONST_01  C12  N11  N10  C9     0.00   0.0  0
 LZA  CONST_02  N11  C12  C13  C9     0.00   0.0  0
 LZA  CONST_03  C12  C13  C9   N10    0.00   0.0  0
 LZA  CONST_04  C13  C12  N11  N10    0.00   0.0  0
 LZA  CONST_05  C13  C9   N10  N11    0.00   0.0  0
 LZA  CONST_06  C21  C20  C18  C17    0.00   0.0  0
 LZA  CONST_07  C21  C22  C23  C17    0.00   0.0  0
 LZA  CONST_08  C22  C23  C17  C18    0.00   0.0  0
 LZA  CONST_09  C22  C21  C20  C18    0.00   0.0  0
 LZA  CONST_10  C23  C17  C18  C20    0.00   0.0  0
 LZA  CONST_11  C23  C22  C21  C20    0.00   0.0  0
 LZA  CONST_12  N11  N10  C9   C7   180.00   0.0  0
 LZA  CONST_13  C12  C13  C9   C7   180.00   0.0  0
 LZA  CONST_14  N14  C13  C9   N10  180.00   0.0  0
 LZA  CONST_15  N14  C13  C12  N11  180.00   0.0  0
 LZA  CONST_16  C20  C18  C17  C15  180.00   0.0  0
 LZA  CONST_17  C22  C23  C17  C15  180.00   0.0  0
 LZA  CONST_18  F24  C23  C17  C18  180.00   0.0  0
 LZA  CONST_19  C23  C17  C18  F19  180.00   0.0  0
 LZA  CONST_20  C21  C20  C18  F19  180.00   0.0  0
 LZA  CONST_21  F24  C23  C22  C21  180.00   0.0  0
 LZA  CONST_22  H11  N11  N10  C9   180.00   0.0  0
 LZA  CONST_23  H12  C12  C13  C9   180.00   0.0  0
 LZA  CONST_24  H20  C20  C18  C17  180.00   0.0  0
 LZA  CONST_25  H22  C22  C23  C17  180.00   0.0  0
 LZA  CONST_26  H21  C21  C20  C18  180.00   0.0  0
 LZA  CONST_27  C9   C7   N6   C5   180.00   0.0  0
 LZA  CONST_28  C17  C15  N14  C13  180.00   0.0  0
 LZA  CONST_29  C15  N14  C13  C9   180.00   0.0  0
 LZA  CONST_30  C15  N14  C13  C12    0.00   0.0  0
 LZA  CONST_31  H14  N14  C13  C9     0.00   0.0  0
 LZA  CONST_32  O8   C7   N6   C5     0.00   0.0  0
 LZA  CONST_33  O16  C15  N14  C13    0.00   0.0  0
 LZA  CONST_34  H6   N6   C7   C9     0.00   0.0  0
 LZA  Var_01    C4   C3   N24  C26  -62.26  30.0  1
 LZA  Var_02    C3   N24  C26  C25   62.10  30.0  1
 LZA  Var_03    N24  C26  C25  C5   -56.99  30.0  1
 LZA  Var_04    N24  C3   C4   C5    57.52  30.0  1
 LZA  Var_05    N10  C9   C7   N6     1.06  30.0  2
 LZA  Var_06    C18  C17  C15  N14   65.47  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
 LZA  chir_01  C5  C25  N6  C4  positiv

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
 LZA  plan-1  C7   0.020
 LZA  plan-1  C9   0.020
 LZA  plan-1  N10  0.020
 LZA  plan-1  N11  0.020
 LZA  plan-1  C12  0.020
 LZA  plan-1  C13  0.020
 LZA  plan-1  N14  0.020
 LZA  plan-1  H11  0.020
 LZA  plan-1  H12  0.020
 LZA  plan-2  C15  0.020
 LZA  plan-2  C17  0.020
 LZA  plan-2  C18  0.020
 LZA  plan-2  F19  0.020
 LZA  plan-2  C20  0.020
 LZA  plan-2  C21  0.020
 LZA  plan-2  C22  0.020
 LZA  plan-2  C23  0.020
 LZA  plan-2  F24  0.020
 LZA  plan-2  H20  0.020
 LZA  plan-2  H21  0.020
 LZA  plan-2  H22  0.020
 LZA  plan-3  C13  0.020
 LZA  plan-3  N14  0.020
 LZA  plan-3  C15  0.020
 LZA  plan-3  O16  0.020
 LZA  plan-3  C17  0.020
 LZA  plan-3  H14  0.020
 LZA  plan-4  C5   0.020
 LZA  plan-4  N6   0.020
 LZA  plan-4  C7   0.020
 LZA  plan-4  O8   0.020
 LZA  plan-4  C9   0.020
 LZA  plan-4  H6   0.020

