# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:50:20 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N~1~-(2-cycloheptyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-N~4~-ethylbutanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2
#
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
 NZN  NZN  N~1~-(2-cycloheptyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-N~4~-ethylbutanediamide  ligand  49  23  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NZN
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
 NZN  O28  O  O     0  -0.507  -4.1498   1.9132  -0.9057
 NZN  C27  C  C     0   0.567  -4.4727   0.7730  -0.5949
 NZN  N29  N  NH1   0  -0.635  -5.7155   0.4548  -0.2118
 NZN  C30  C  CH2   0  -0.262  -6.8029   1.4137  -0.1769
 NZN  C31  C  CH3   0  -0.702  -8.0395   0.7908   0.4422
 NZN  C26  C  CH2   0  -0.577  -3.4940  -0.3824  -0.6467
 NZN  C23  C  CH2   0  -0.602  -2.1103   0.0423  -0.1892
 NZN  C22  C  C     0   0.579  -1.0757  -1.0401  -0.3727
 NZN  O24  O  O     0  -0.437  -1.2563  -2.0554  -1.0060
 NZN  N21  N  NH1   0  -0.750   0.1187  -0.7495   0.2402
 NZN  C16  C  CR5   0   0.686   1.2456  -1.5312   0.2204
 NZN  C17  C  CR15  0  -0.601   1.4377  -2.8115  -0.2060
 NZN  C18  C  CR5   0   0.525   2.8293  -3.1067  -0.0062
 NZN  O20  O  O     0  -0.520   3.4581  -4.1499  -0.1530
 NZN  N19  N  NR15  0  -0.503   3.3964  -1.9249   0.4381
 NZN  N15  N  NR5   0  -0.377   2.4090  -0.9880   0.7007
 NZN  C3   C  CH1   0  -0.098   2.7907   0.4124   0.4323
 NZN  C2   C  CH2   0  -0.427   3.0777   0.6179  -1.0561
 NZN  C4   C  CH2   0  -0.474   3.9754   0.7874   1.3260
 NZN  C5   C  CH2   0  -0.430   4.0257   2.2568   1.7464
 NZN  C6   C  CH2   0  -0.449   3.7228   3.2964   0.6632
 NZN  C7   C  CH2   0  -0.439   4.1918   2.9456  -0.7485
 NZN  C1   C  CH2   0  -0.432   3.2019   2.0680  -1.5109
 NZN  H1   H  HNH1  0   0.401  -5.9244  -0.5054   0.0087
 NZN  H2   H  HCH2  0   0.236  -6.4953   2.2881   0.3998
 NZN  H3   H  HCH2  0   0.233  -7.0283   1.7642  -1.1877
 NZN  H4   H  HCH3  0   0.235  -7.8547   0.4732   1.4689
 NZN  H5   H  HCH3  0   0.246  -8.8530   1.5143   0.4571
 NZN  H6   H  HCH3  0   0.234  -8.3767  -0.0755  -0.1286
 NZN  H7   H  HCH2  0   0.265  -3.8524  -1.2239  -0.0514
 NZN  H8   H  HCH2  0   0.282  -3.4558  -0.7294  -1.6828
 NZN  H9   H  HCH2  0   0.296  -1.7789   0.9216  -0.7491
 NZN  H10  H  HCH2  0   0.286  -2.1304   0.3452   0.8612
 NZN  H11  H  HNH1  0   0.430   0.1521   0.0955   0.7908
 NZN  H12  H  HCR5  0   0.281   0.6999  -3.5069  -0.5611
 NZN  H13  H  HNR5  0   0.415   4.1548  -1.9543   1.1062
 NZN  H14  H  HCH1  0   0.254   1.9316   1.0163   0.7368
 NZN  H15  H  HCH2  0   0.230   3.9963   0.0793  -1.3039
 NZN  H16  H  HCH2  0   0.238   2.2802   0.1540  -1.6445
 NZN  H17  H  HCH2  0   0.252   3.9399   0.1880   2.2398
 NZN  H18  H  HCH2  0   0.238   4.9051   0.5132   0.8193
 NZN  H19  H  HCH2  0   0.228   3.3306   2.4108   2.5754
 NZN  H20  H  HCH2  0   0.230   5.0233   2.4398   2.1525
 NZN  H21  H  HCH2  0   0.218   2.6464   3.4913   0.6253
 NZN  H22  H  HCH2  0   0.235   4.1740   4.2413   0.9744
 NZN  H23  H  HCH2  0   0.233   4.3144   3.8729  -1.3134
 NZN  H24  H  HCH2  0   0.218   5.1821   2.4791  -0.7249
 NZN  H25  H  HCH2  0   0.234   3.4809   2.0493  -2.5675
 NZN  H26  H  HCH2  0   0.217   2.2177   2.5465  -1.4719

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
 NZN  C26  C27  single  1.515  0.020  1.515
 NZN  C26  C23  single  1.518  0.020  1.518
 NZN  N29  C30  single  1.450  0.020  1.450
 NZN  N29  C27  single  1.339  0.020  1.339
 NZN  C30  C31  single  1.517  0.020  1.517
 NZN  C27  O28  double  1.225  0.020  1.225
 NZN  C23  C22  single  1.509  0.020  1.509
 NZN  O24  C22  double  1.210  0.020  1.210
 NZN  C22  N21  single  1.374  0.020  1.374
 NZN  N21  C16  single  1.372  0.020  1.372
 NZN  C4   C3   single  1.531  0.020  1.531
 NZN  C4   C5   single  1.529  0.020  1.529
 NZN  C16  N15  single  1.371  0.020  1.371
 NZN  C16  C17  double  1.363  0.020  1.363
 NZN  C2   C3   single  1.530  0.020  1.530
 NZN  C2   C1   single  1.525  0.020  1.525
 NZN  C7   C1   single  1.527  0.020  1.527
 NZN  C7   C6   single  1.528  0.020  1.528
 NZN  C3   N15  single  1.476  0.020  1.476
 NZN  N15  N19  single  1.386  0.020  1.386
 NZN  C5   C6   single  1.532  0.020  1.532
 NZN  C17  C18  single  1.437  0.020  1.437
 NZN  C18  N19  single  1.384  0.020  1.384
 NZN  C18  O20  double  1.227  0.020  1.227
 NZN  N29  H1   single  0.860  0.020  1.020
 NZN  C30  H2   single  0.970  0.020  1.090
 NZN  C30  H3   single  0.970  0.020  1.090
 NZN  C31  H4   single  0.970  0.020  1.090
 NZN  C31  H5   single  0.970  0.020  1.090
 NZN  C31  H6   single  0.970  0.020  1.090
 NZN  C26  H7   single  0.970  0.020  1.090
 NZN  C26  H8   single  0.970  0.020  1.090
 NZN  C23  H9   single  0.970  0.020  1.090
 NZN  C23  H10  single  0.970  0.020  1.090
 NZN  N21  H11  single  0.860  0.020  1.020
 NZN  C17  H12  single  0.930  0.020  1.080
 NZN  N19  H13  single  0.890  0.020  1.040
 NZN  C3   H14  single  0.970  0.020  1.090
 NZN  C2   H15  single  0.970  0.020  1.090
 NZN  C2   H16  single  0.970  0.020  1.090
 NZN  C4   H17  single  0.970  0.020  1.090
 NZN  C4   H18  single  0.970  0.020  1.090
 NZN  C5   H19  single  0.970  0.020  1.090
 NZN  C5   H20  single  0.970  0.020  1.090
 NZN  C6   H21  single  0.970  0.020  1.090
 NZN  C6   H22  single  0.970  0.020  1.090
 NZN  C7   H23  single  0.970  0.020  1.090
 NZN  C7   H24  single  0.970  0.020  1.090
 NZN  C1   H25  single  0.970  0.020  1.090
 NZN  C1   H26  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
 NZN  C26  C27  N29  115.35  3.000
 NZN  N29  C27  O28  122.58  3.000
 NZN  C26  C27  O28  122.06  3.000
 NZN  H1   N29  C30  118.01  3.000
 NZN  H1   N29  C27  118.80  3.000
 NZN  C30  N29  C27  123.08  3.000
 NZN  H3   C30  H2   106.84  3.000
 NZN  H3   C30  C31  109.94  3.000
 NZN  H2   C30  C31  110.07  3.000
 NZN  H3   C30  N29  110.14  3.000
 NZN  H2   C30  N29  109.33  3.000
 NZN  C31  C30  N29  110.46  3.000
 NZN  H6   C31  H5   107.70  3.000
 NZN  H6   C31  H4   108.29  3.000
 NZN  H5   C31  H4   107.89  3.000
 NZN  H6   C31  C30  111.38  3.000
 NZN  H5   C31  C30  109.99  3.000
 NZN  H4   C31  C30  111.45  3.000
 NZN  H8   C26  H7   106.48  3.000
 NZN  H8   C26  C23  110.03  3.000
 NZN  H7   C26  C23  110.53  3.000
 NZN  H8   C26  C27  107.28  3.000
 NZN  H7   C26  C27  110.94  3.000
 NZN  C23  C26  C27  111.42  3.000
 NZN  H10  C23  H9   105.94  3.000
 NZN  H10  C23  C22  109.16  3.000
 NZN  H9   C23  C22  107.86  3.000
 NZN  H10  C23  C26  110.50  3.000
 NZN  H9   C23  C26  110.29  3.000
 NZN  C22  C23  C26  112.81  3.000
 NZN  N21  C22  O24  122.73  3.000
 NZN  N21  C22  C23  112.98  3.000
 NZN  O24  C22  C23  124.28  3.000
 NZN  H11  N21  C16  117.25  3.000
 NZN  H11  N21  C22  116.70  3.000
 NZN  C16  N21  C22  125.98  3.000
 NZN  N15  C16  C17  111.24  3.000
 NZN  C17  C16  N21  130.96  3.000
 NZN  N15  C16  N21  117.80  3.000
 NZN  H12  C17  C18  125.34  3.000
 NZN  H12  C17  C16  127.92  3.000
 NZN  C18  C17  C16  106.62  3.000
 NZN  N19  C18  O20  123.67  3.000
 NZN  O20  C18  C17  130.88  3.000
 NZN  N19  C18  C17  105.44  3.000
 NZN  H13  N19  N15  115.39  3.000
 NZN  H13  N19  C18  119.65  3.000
 NZN  N15  N19  C18  110.25  3.000
 NZN  C3   N15  N19  115.00  3.000
 NZN  N19  N15  C16  105.68  3.000
 NZN  C3   N15  C16  122.12  3.000
 NZN  H14  C3   C4   108.08  3.000
 NZN  H14  C3   C2   110.13  3.000
 NZN  C4   C3   C2   112.95  3.000
 NZN  H14  C3   N15  105.67  3.000
 NZN  C2   C3   N15  110.66  3.000
 NZN  C4   C3   N15  109.05  3.000
 NZN  H16  C2   H15  106.36  3.000
 NZN  H16  C2   C1   107.59  3.000
 NZN  H15  C2   C1   109.42  3.000
 NZN  H16  C2   C3   109.24  3.000
 NZN  H15  C2   C3   108.18  3.000
 NZN  C1   C2   C3   115.67  3.000
 NZN  H18  C4   H17  106.10  3.000
 NZN  H18  C4   C5   109.90  3.000
 NZN  H17  C4   C5   107.34  3.000
 NZN  H18  C4   C3   109.02  3.000
 NZN  H17  C4   C3   109.18  3.000
 NZN  C5   C4   C3   114.92  3.000
 NZN  H20  C5   H19  105.98  3.000
 NZN  H20  C5   C6   109.25  3.000
 NZN  H19  C5   C6   108.36  3.000
 NZN  H20  C5   C4   107.05  3.000
 NZN  H19  C5   C4   108.85  3.000
 NZN  C6   C5   C4   116.83  3.000
 NZN  H22  C6   H21  105.19  3.000
 NZN  H22  C6   C7   109.57  3.000
 NZN  H21  C6   C7   108.10  3.000
 NZN  H22  C6   C5   107.70  3.000
 NZN  H21  C6   C5   109.87  3.000
 NZN  C7   C6   C5   115.90  3.000
 NZN  H24  C7   H23  105.73  3.000
 NZN  H24  C7   C1   110.62  3.000
 NZN  H23  C7   C1   107.60  3.000
 NZN  H24  C7   C6   110.82  3.000
 NZN  H23  C7   C6   108.49  3.000
 NZN  C1   C7   C6   113.22  3.000
 NZN  H26  C1   H25  105.74  3.000
 NZN  H26  C1   C7   108.29  3.000
 NZN  H25  C1   C7   109.09  3.000
 NZN  H26  C1   C2   109.37  3.000
 NZN  H25  C1   C2   107.03  3.000
 NZN  C7   C1   C2   116.77  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
 NZN  CONST_02  N19  N15  C16  C17     0.00   0.0  0
 NZN  CONST_03  N15  N19  C18  C17     0.00   0.0  0
 NZN  CONST_05  N19  N15  C16  N21   180.00   0.0  0
 NZN  CONST_06  N15  N19  C18  O20   180.00   0.0  0
 NZN  CONST_08  N15  C16  N21  C22   180.00   0.0  0
 NZN  CONST_09  C17  C16  N21  C22     0.00   0.0  0
 NZN  CONST_10  H11  N21  C16  C17   180.00   0.0  0
 NZN  CONST_11  C16  N21  C22  C23   180.00   0.0  0
 NZN  CONST_12  C16  N21  C22  O24     0.00   0.0  0
 NZN  CONST_13  C30  N29  C27  O28     0.00   0.0  0
 NZN  CONST_14  C26  C27  N29  C30   180.00   0.0  0
 NZN  CONST_15  H1   N29  C27  O28   180.00   0.0  0
 NZN  Var_01    C23  C26  C27  O28    38.43  30.0  2
 NZN  Var_02    C22  C23  C26  C27  -173.61  30.0  3
 NZN  Var_03    C31  C30  N29  C27  -173.76  30.0  3
 NZN  Var_04    O24  C22  C23  C26    11.29  30.0  3
 NZN  Var_05    H4   C31  C30  N29    60.84  30.0  3

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
 NZN  chir_01  C3  C4  C2  N15  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
 NZN  plan-1  O28  0.020
 NZN  plan-1  C27  0.020
 NZN  plan-1  N29  0.020
 NZN  plan-1  C30  0.020
 NZN  plan-1  C26  0.020
 NZN  plan-1  H1   0.020
 NZN  plan-2  C23  0.020
 NZN  plan-2  C22  0.020
 NZN  plan-2  O24  0.020
 NZN  plan-2  N21  0.020
 NZN  plan-2  C16  0.020
 NZN  plan-2  C17  0.020
 NZN  plan-2  C18  0.020
 NZN  plan-2  O20  0.020
 NZN  plan-2  N19  0.020
 NZN  plan-2  N15  0.020
 NZN  plan-2  C3   0.020
 NZN  plan-2  H11  0.020
 NZN  plan-2  H12  0.020
 NZN  plan-2  H13  0.020

