# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 17:13:55 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
#
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
 38Z  38Z  (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide  ligand  77  44  .  2023-02-02  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_38Z
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
 38Z  O1   O  O     0  -0.459    4.0365  -0.3129  -0.6054
 38Z  C20  C  C     0   0.556    3.8962   0.6409  -1.3486
 38Z  N5   N  NH1   0  -0.749    4.9172   1.4498  -1.7366
 38Z  C21  C  CR6   0   0.382    6.2614   1.4285  -1.3536
 38Z  C26  C  CR16  0  -0.442    6.8227   0.4901  -0.5216
 38Z  C25  C  CR56  0  -0.099    8.1986   0.6137  -0.2284
 38Z  C27  C  CR5   0   0.422    9.1125  -0.1237   0.5350
 38Z  C28  C  CR6   0   0.147    8.9757  -1.3194   1.3491
 38Z  C32  C  CR16  0  -0.398    7.7701  -1.6337   1.9759
 38Z  C31  C  CR16  0  -0.055    7.6899  -2.7840   2.7425
 38Z  N6   N  N     0  -0.406    8.7049  -3.6200   2.9294
 38Z  C30  C  CR16  0  -0.059    9.8549  -3.3177   2.3371
 38Z  C29  C  CR16  0  -0.372   10.0419  -2.1995   1.5425
 38Z  N7   N  NR15  0  -0.489   10.2916   0.5057   0.3643
 38Z  N8   N  N     0  -0.285   10.2598   1.5700  -0.4081
 38Z  C24  C  CR56  0   0.223    8.9826   1.6542  -0.7914
 38Z  C23  C  CR16  0  -0.281    8.3866   2.6071  -1.6459
 38Z  C22  C  CR16  0  -0.355    7.0566   2.4837  -1.9051
 38Z  C19  C  CH1   0  -0.431    2.5558   1.0801  -1.9006
 38Z  C    C  CH2   0  -0.455    2.0047   2.2711  -1.0681
 38Z  C18  C  CH2   0  -0.267    1.4625   0.0148  -1.7944
 38Z  N    N  NT    0  -0.413    0.6613   0.4171  -0.6494
 38Z  C1   C  CH2   0  -0.282    0.5707   1.8617  -0.7619
 38Z  C2   C  CH2   0  -0.425   -0.6001  -0.2681  -0.6053
 38Z  C3   C  C     0   0.548   -1.3009  -0.1246   0.7394
 38Z  O    O  O     0  -0.489   -0.7764   0.4650   1.6716
 38Z  N1   N  NT    0  -0.463   -2.5241  -0.6913   0.8400
 38Z  C7   C  CH2   0  -0.325   -3.2052  -1.4391  -0.1962
 38Z  C6   C  CH2   0  -0.300   -4.5378  -0.7947  -0.5435
 38Z  N2   N  NT    0  -0.521   -5.3497  -0.6448   0.6476
 38Z  C5   C  CH2   0  -0.303   -4.6598   0.0833   1.7055
 38Z  C4   C  CH2   0  -0.314   -3.3274  -0.5634   2.0388
 38Z  C8   C  CR6   0   0.378   -6.7132  -0.4457   0.4996
 38Z  C13  C  CR16  0  -0.343   -7.3139  -0.2668  -0.7552
 38Z  C12  C  CR16  0  -0.269   -8.6830  -0.1080  -0.8766
 38Z  C11  C  CR6   0  -0.039   -9.5179  -0.1087   0.2385
 38Z  C10  C  CR16  0  -0.268   -8.9218  -0.2825   1.4909
 38Z  C9   C  CR16  0  -0.315   -7.5598  -0.4483   1.6221
 38Z  C14  C  CR6   0   0.391  -10.9720   0.0662   0.1051
 38Z  N4   N  N     0  -0.428  -11.7001   0.0696   1.2213
 38Z  C17  C  CR16  0  -0.014  -13.0089   0.2247   1.0957
 38Z  C16  C  CR16  0  -0.362  -13.6221   0.3804  -0.1360
 38Z  C15  C  CR16  0  -0.015  -12.7797   0.3659  -1.2351
 38Z  N3   N  N     0  -0.427  -11.4700   0.2103  -1.1229
 38Z  H1   H  HNH1  0   0.418    4.6687   2.2014  -2.3624
 38Z  H2   H  HCR6  0   0.272    6.2373  -0.3174  -0.1158
 38Z  H3   H  HCR6  0   0.268    6.9080  -0.9864   1.9014
 38Z  H4   H  HCR6  0   0.270    6.7573  -3.0338   3.2358
 38Z  H5   H  HCR6  0   0.269   10.6782  -4.0052   2.4945
 38Z  H6   H  HCR6  0   0.272   11.0045  -2.0402   1.0739
 38Z  H7   H  HNR5  0   0.434   11.1640   0.2576   0.8095
 38Z  H8   H  HCR6  0   0.269    8.9683   3.4078  -2.0825
 38Z  H9   H  HCR6  0   0.276    6.5754   3.2054  -2.5549
 38Z  H10  H  HCH1  0   0.289    2.6845   1.3786  -2.9432
 38Z  H11  H  HCH2  0   0.250    2.5635   2.3934  -0.1384
 38Z  H12  H  HCH2  0   0.253    2.0606   3.2140  -1.6095
 38Z  H13  H  HCH2  0   0.210    0.8733   0.0233  -2.7252
 38Z  H14  H  HCH2  0   0.246    1.8501  -0.9967  -1.6651
 38Z  H16  H  HCH2  0   0.246    0.1952   2.3179   0.1524
 38Z  H17  H  HCH2  0   0.197   -0.0976   2.1608  -1.5880
 38Z  H18  H  HCH2  0   0.233   -1.2739   0.0694  -1.4118
 38Z  H19  H  HCH2  0   0.284   -0.4254  -1.3335  -0.7863
 38Z  H20  H  HCH2  0   0.282   -2.6047  -1.5156  -1.0977
 38Z  H21  H  HCH2  0   0.255   -3.3794  -2.4590   0.1612
 38Z  H22  H  HCH2  0   0.227   -4.3611   0.1702  -1.0418
 38Z  H23  H  HCH2  0   0.264   -5.0440  -1.4484  -1.2536
 38Z  H24  H  HCH2  0   0.231   -4.4893   1.1255   1.4005
 38Z  H25  H  HCH2  0   0.266   -5.2645   0.1046   2.6089
 38Z  H26  H  HCH2  0   0.248   -3.4940  -1.5552   2.4708
 38Z  H27  H  HCH2  0   0.271   -2.8028   0.0411   2.7732
 38Z  H28  H  HCR6  0   0.271   -6.7156  -0.2276  -1.6543
 38Z  H29  H  HCR6  0   0.252   -9.1057   0.0364  -1.8618
 38Z  H30  H  HCR6  0   0.252   -9.5401  -0.2999   2.3782
 38Z  H31  H  HCR6  0   0.264   -7.1546  -0.6112   2.6117
 38Z  H32  H  HCR6  0   0.274  -13.5904   0.2253   2.0111
 38Z  H33  H  HCR6  0   0.283  -14.6903   0.5042  -0.2334
 38Z  H34  H  HCR6  0   0.274  -13.1722   0.4821  -2.2393

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
 38Z  C7   C6   single    1.520  0.020  1.520
 38Z  C7   N1   single    1.448  0.020  1.448
 38Z  C6   N2   single    1.449  0.020  1.449
 38Z  C18  N    single    1.454  0.020  1.454
 38Z  C18  C19  single    1.530  0.020  1.530
 38Z  C2   N    single    1.436  0.020  1.436
 38Z  C2   C3   single    1.523  0.020  1.523
 38Z  N1   C3   single    1.352  0.020  1.352
 38Z  N1   C4   single    1.449  0.020  1.449
 38Z  N2   C8   single    1.386  0.020  1.386
 38Z  N2   C5   single    1.458  0.020  1.458
 38Z  N    C1   single    1.452  0.020  1.452
 38Z  C3   O    double    1.221  0.020  1.221
 38Z  O1   C20  double    1.217  0.020  1.217
 38Z  C13  C8   aromatic  1.403  0.020  1.403
 38Z  C13  C12  aromatic  1.384  0.020  1.384
 38Z  C19  C20  single    1.515  0.020  1.515
 38Z  C19  C    single    1.554  0.020  1.554
 38Z  C4   C5   single    1.518  0.020  1.518
 38Z  C20  N5   single    1.359  0.020  1.359
 38Z  C8   C9   aromatic  1.406  0.020  1.406
 38Z  C12  C11  aromatic  1.393  0.020  1.393
 38Z  C1   C    single    1.522  0.020  1.522
 38Z  N5   C21  single    1.398  0.020  1.398
 38Z  C21  C22  aromatic  1.432  0.020  1.432
 38Z  C21  C26  aromatic  1.374  0.020  1.374
 38Z  C22  C23  aromatic  1.361  0.020  1.361
 38Z  C9   C10  aromatic  1.378  0.020  1.378
 38Z  C11  C10  aromatic  1.398  0.020  1.398
 38Z  C11  C14  single    1.471  0.020  1.471
 38Z  C26  C25  aromatic  1.412  0.020  1.412
 38Z  C23  C24  aromatic  1.412  0.020  1.412
 38Z  N3   C14  aromatic  1.333  0.020  1.333
 38Z  N3   C15  aromatic  1.324  0.020  1.324
 38Z  C24  C25  aromatic  1.419  0.020  1.419
 38Z  C24  N8   aromatic  1.336  0.020  1.336
 38Z  C25  C27  aromatic  1.401  0.020  1.401
 38Z  C32  C31  aromatic  1.385  0.020  1.385
 38Z  C32  C28  aromatic  1.395  0.020  1.395
 38Z  C31  N6   aromatic  1.328  0.020  1.328
 38Z  C14  N4   aromatic  1.333  0.020  1.333
 38Z  N8   N7   aromatic  1.315  0.020  1.315
 38Z  C27  C28  single    1.453  0.020  1.453
 38Z  C27  N7   aromatic  1.347  0.020  1.347
 38Z  C28  C29  aromatic  1.396  0.020  1.396
 38Z  C15  C16  aromatic  1.385  0.020  1.385
 38Z  N6   C30  aromatic  1.328  0.020  1.328
 38Z  C29  C30  aromatic  1.384  0.020  1.384
 38Z  N4   C17  aromatic  1.324  0.020  1.324
 38Z  C16  C17  aromatic  1.385  0.020  1.385
 38Z  N5   H1   single    0.860  0.020  1.020
 38Z  C26  H2   single    0.930  0.020  1.080
 38Z  C32  H3   single    0.930  0.020  1.080
 38Z  C31  H4   single    0.930  0.020  1.080
 38Z  C30  H5   single    0.930  0.020  1.080
 38Z  C29  H6   single    0.930  0.020  1.080
 38Z  N7   H7   single    0.860  0.020  1.020
 38Z  C23  H8   single    0.930  0.020  1.080
 38Z  C22  H9   single    0.930  0.020  1.080
 38Z  C19  H10  single    0.970  0.020  1.090
 38Z  C    H11  single    0.970  0.020  1.090
 38Z  C    H12  single    0.970  0.020  1.090
 38Z  C18  H13  single    0.970  0.020  1.090
 38Z  C18  H14  single    0.970  0.020  1.090
 38Z  C1   H16  single    0.970  0.020  1.090
 38Z  C1   H17  single    0.970  0.020  1.090
 38Z  C2   H18  single    0.970  0.020  1.090
 38Z  C2   H19  single    0.970  0.020  1.090
 38Z  C7   H20  single    0.970  0.020  1.090
 38Z  C7   H21  single    0.970  0.020  1.090
 38Z  C6   H22  single    0.970  0.020  1.090
 38Z  C6   H23  single    0.970  0.020  1.090
 38Z  C5   H24  single    0.970  0.020  1.090
 38Z  C5   H25  single    0.970  0.020  1.090
 38Z  C4   H26  single    0.970  0.020  1.090
 38Z  C4   H27  single    0.970  0.020  1.090
 38Z  C13  H28  single    0.930  0.020  1.080
 38Z  C12  H29  single    0.930  0.020  1.080
 38Z  C10  H30  single    0.930  0.020  1.080
 38Z  C9   H31  single    0.930  0.020  1.080
 38Z  C17  H32  single    0.930  0.020  1.080
 38Z  C16  H33  single    0.930  0.020  1.080
 38Z  C15  H34  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
 38Z  C19  C20  N5   112.84  3.000
 38Z  N5   C20  O1   123.65  3.000
 38Z  C19  C20  O1   123.48  3.000
 38Z  H1   N5   C21  114.71  3.000
 38Z  H1   N5   C20  115.81  3.000
 38Z  C21  N5   C20  129.43  3.000
 38Z  C22  C21  C26  120.64  3.000
 38Z  C26  C21  N5   124.69  3.000
 38Z  C22  C21  N5   114.67  3.000
 38Z  H2   C26  C25  121.14  3.000
 38Z  H2   C26  C21  121.21  3.000
 38Z  C25  C26  C21  117.64  3.000
 38Z  C24  C25  C27  103.99  3.000
 38Z  C27  C25  C26  134.65  3.000
 38Z  C24  C25  C26  121.33  3.000
 38Z  N7   C27  C28  122.53  3.000
 38Z  N7   C27  C25  104.83  3.000
 38Z  C28  C27  C25  132.63  3.000
 38Z  C29  C28  C32  117.12  3.000
 38Z  C29  C28  C27  121.64  3.000
 38Z  C32  C28  C27  121.24  3.000
 38Z  H3   C32  C31  119.31  3.000
 38Z  H3   C32  C28  121.58  3.000
 38Z  C31  C32  C28  119.08  3.000
 38Z  H4   C31  N6   116.64  3.000
 38Z  H4   C31  C32  119.55  3.000
 38Z  N6   C31  C32  123.81  3.000
 38Z  C30  N6   C31  117.11  3.000
 38Z  H5   C30  C29  119.54  3.000
 38Z  H5   C30  N6   116.64  3.000
 38Z  C29  C30  N6   123.82  3.000
 38Z  H6   C29  C30  119.18  3.000
 38Z  H6   C29  C28  121.76  3.000
 38Z  C30  C29  C28  119.05  3.000
 38Z  H7   N7   N8   118.57  3.000
 38Z  H7   N7   C27  125.81  3.000
 38Z  N8   N7   C27  115.54  3.000
 38Z  C24  N8   N7   104.04  3.000
 38Z  C23  C24  N8   128.30  3.000
 38Z  N8   C24  C25  111.59  3.000
 38Z  C23  C24  C25  120.11  3.000
 38Z  H8   C23  C22  121.05  3.000
 38Z  H8   C23  C24  121.13  3.000
 38Z  C22  C23  C24  117.82  3.000
 38Z  H9   C22  C23  119.20  3.000
 38Z  H9   C22  C21  118.36  3.000
 38Z  C23  C22  C21  122.44  3.000
 38Z  H10  C19  C18  109.92  3.000
 38Z  H10  C19  C    110.10  3.000
 38Z  C18  C19  C    104.06  3.000
 38Z  H10  C19  C20  108.84  3.000
 38Z  C    C19  C20  109.93  3.000
 38Z  C18  C19  C20  113.90  3.000
 38Z  H12  C    H11  107.47  3.000
 38Z  H12  C    C1   112.42  3.000
 38Z  H11  C    C1   109.94  3.000
 38Z  H12  C    C19  112.28  3.000
 38Z  H11  C    C19  111.13  3.000
 38Z  C1   C    C19  103.64  3.000
 38Z  H14  C18  H13  107.30  3.000
 38Z  H14  C18  N    111.03  3.000
 38Z  H13  C18  N    111.62  3.000
 38Z  H14  C18  C19  113.57  3.000
 38Z  H13  C18  C19  108.55  3.000
 38Z  N    C18  C19  104.82  3.000
 38Z  C2   N    C1   114.98  3.000
 38Z  C1   N    C18  104.40  3.000
 38Z  C2   N    C18  112.10  3.000
 38Z  H17  C1   H16  107.83  3.000
 38Z  H17  C1   N    111.43  3.000
 38Z  H16  C1   N    111.93  3.000
 38Z  H17  C1   C    110.29  3.000
 38Z  H16  C1   C    112.41  3.000
 38Z  N    C1   C    102.97  3.000
 38Z  H19  C2   H18  105.91  3.000
 38Z  H19  C2   C3   108.13  3.000
 38Z  H18  C2   C3   109.60  3.000
 38Z  H19  C2   N    108.61  3.000
 38Z  H18  C2   N    111.58  3.000
 38Z  C3   C2   N    112.73  3.000
 38Z  N1   C3   O    122.28  3.000
 38Z  O    C3   C2   121.45  3.000
 38Z  N1   C3   C2   116.27  3.000
 38Z  C4   N1   C7   112.14  3.000
 38Z  C4   N1   C3   121.76  3.000
 38Z  C7   N1   C3   126.07  3.000
 38Z  H21  C7   H20  107.06  3.000
 38Z  H21  C7   C6   109.27  3.000
 38Z  H20  C7   C6   108.96  3.000
 38Z  H21  C7   N1   108.81  3.000
 38Z  H20  C7   N1   111.74  3.000
 38Z  C6   C7   N1   110.91  3.000
 38Z  H23  C6   H22  107.79  3.000
 38Z  H23  C6   N2   109.71  3.000
 38Z  H22  C6   N2   111.80  3.000
 38Z  H23  C6   C7   107.56  3.000
 38Z  H22  C6   C7   109.54  3.000
 38Z  N2   C6   C7   110.31  3.000
 38Z  C8   N2   C5   118.12  3.000
 38Z  C5   N2   C6   112.52  3.000
 38Z  C8   N2   C6   118.57  3.000
 38Z  H25  C5   H24  107.35  3.000
 38Z  H25  C5   C4   108.30  3.000
 38Z  H24  C5   C4   109.19  3.000
 38Z  H25  C5   N2   110.46  3.000
 38Z  H24  C5   N2   110.22  3.000
 38Z  C4   C5   N2   111.22  3.000
 38Z  H27  C4   H26  108.11  3.000
 38Z  H27  C4   C5   109.59  3.000
 38Z  H26  C4   C5   109.82  3.000
 38Z  H27  C4   N1   109.92  3.000
 38Z  H26  C4   N1   109.33  3.000
 38Z  C5   C4   N1   110.04  3.000
 38Z  C9   C8   C13  117.17  3.000
 38Z  C9   C8   N2   120.46  3.000
 38Z  C13  C8   N2   122.35  3.000
 38Z  H28  C13  C12  118.08  3.000
 38Z  H28  C13  C8   120.79  3.000
 38Z  C12  C13  C8   121.12  3.000
 38Z  H29  C12  C11  119.66  3.000
 38Z  H29  C12  C13  118.81  3.000
 38Z  C11  C12  C13  121.52  3.000
 38Z  C14  C11  C10  121.18  3.000
 38Z  C14  C11  C12  121.32  3.000
 38Z  C10  C11  C12  117.49  3.000
 38Z  H30  C10  C9   119.01  3.000
 38Z  H30  C10  C11  119.55  3.000
 38Z  C9   C10  C11  121.44  3.000
 38Z  H31  C9   C10  118.38  3.000
 38Z  H31  C9   C8   120.34  3.000
 38Z  C10  C9   C8   121.25  3.000
 38Z  N3   C14  N4   124.56  3.000
 38Z  N4   C14  C11  117.68  3.000
 38Z  N3   C14  C11  117.77  3.000
 38Z  C17  N4   C14  117.44  3.000
 38Z  H32  C17  C16  120.88  3.000
 38Z  H32  C17  N4   116.75  3.000
 38Z  C16  C17  N4   122.37  3.000
 38Z  H33  C16  C15  122.10  3.000
 38Z  H33  C16  C17  122.09  3.000
 38Z  C15  C16  C17  115.81  3.000
 38Z  H34  C15  N3   116.70  3.000
 38Z  H34  C15  C16  120.90  3.000
 38Z  N3   C15  C16  122.40  3.000
 38Z  C15  N3   C14  117.42  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
 38Z  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 38Z  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 38Z  CONST_03  C27  C25  C26  C21   180.00   0.0  0
 38Z  CONST_04  C23  C22  C21  C26     0.00   0.0  0
 38Z  CONST_05  C23  C24  C25  C26     0.00   0.0  0
 38Z  CONST_06  N8   C24  C25  C26   180.00   0.0  0
 38Z  CONST_07  C28  C27  C25  C26     0.00   0.0  0
 38Z  CONST_08  N7   C27  C25  C26   180.00   0.0  0
 38Z  CONST_09  C22  C21  C26  C25     0.00   0.0  0
 38Z  CONST_10  C22  C23  C24  C25     0.00   0.0  0
 38Z  CONST_11  N7   N8   C24  C25     0.00   0.0  0
 38Z  CONST_14  N8   N7   C27  C25     0.00   0.0  0
 38Z  CONST_15  C23  C24  C25  C27   180.00   0.0  0
 38Z  CONST_16  N8   C24  C25  C27     0.00   0.0  0
 38Z  CONST_17  C31  C32  C28  C27   180.00   0.0  0
 38Z  CONST_18  C30  C29  C28  C27   180.00   0.0  0
 38Z  CONST_19  C24  N8   N7   C27     0.00   0.0  0
 38Z  CONST_20  N6   C31  C32  C28     0.00   0.0  0
 38Z  CONST_21  C24  C25  C27  C28   180.00   0.0  0
 38Z  CONST_22  N8   N7   C27  C28   180.00   0.0  0
 38Z  CONST_23  N6   C30  C29  C28     0.00   0.0  0
 38Z  CONST_24  C30  N6   C31  C32     0.00   0.0  0
 38Z  CONST_26  C30  C29  C28  C32     0.00   0.0  0
 38Z  CONST_27  C29  C28  C32  C31     0.00   0.0  0
 38Z  CONST_28  C29  C30  N6   C31     0.00   0.0  0
 38Z  CONST_30  C23  C24  N8   N7    180.00   0.0  0
 38Z  CONST_31  C24  C25  C27  N7      0.00   0.0  0
 38Z  CONST_32  C22  C23  C24  N8    180.00   0.0  0
 38Z  CONST_33  C11  C12  C13  C8      0.00   0.0  0
 38Z  CONST_34  C11  C10  C9   C8      0.00   0.0  0
 38Z  CONST_35  C10  C9   C8   C13     0.00   0.0  0
 38Z  CONST_36  C10  C11  C12  C13     0.00   0.0  0
 38Z  CONST_37  C14  C11  C12  C13   180.00   0.0  0
 38Z  CONST_38  C9   C8   C13  C12     0.00   0.0  0
 38Z  CONST_39  C9   C10  C11  C12     0.00   0.0  0
 38Z  CONST_40  N3   C14  C11  C12     0.00   0.0  0
 38Z  CONST_41  N4   C14  C11  C12   180.00   0.0  0
 38Z  CONST_42  C15  N3   C14  C11   180.00   0.0  0
 38Z  CONST_43  C17  N4   C14  C11   180.00   0.0  0
 38Z  CONST_44  N3   C14  C11  C10   180.00   0.0  0
 38Z  CONST_45  N4   C14  C11  C10     0.00   0.0  0
 38Z  CONST_46  C14  C11  C10  C9    180.00   0.0  0
 38Z  CONST_47  C16  C15  N3   C14     0.00   0.0  0
 38Z  CONST_48  C16  C17  N4   C14     0.00   0.0  0
 38Z  CONST_49  C15  N3   C14  N4      0.00   0.0  0
 38Z  CONST_50  C15  C16  C17  N4      0.00   0.0  0
 38Z  CONST_51  N3   C14  N4   C17     0.00   0.0  0
 38Z  CONST_52  N3   C15  C16  C17     0.00   0.0  0
 38Z  CONST_53  C12  C13  C8   N2    180.00   0.0  0
 38Z  CONST_54  C10  C9   C8   N2    180.00   0.0  0
 38Z  CONST_55  C23  C22  C21  N5    180.00   0.0  0
 38Z  CONST_56  C25  C26  C21  N5    180.00   0.0  0
 38Z  CONST_57  H8   C23  C22  C21   180.00   0.0  0
 38Z  CONST_58  H9   C22  C21  C26   180.00   0.0  0
 38Z  CONST_59  H7   N7   C27  C25   180.00   0.0  0
 38Z  CONST_60  H2   C26  C25  C27     0.00   0.0  0
 38Z  CONST_61  H3   C32  C28  C27     0.00   0.0  0
 38Z  CONST_62  H6   C29  C28  C27     0.00   0.0  0
 38Z  CONST_63  H4   C31  C32  C28   180.00   0.0  0
 38Z  CONST_64  H5   C30  C29  C28   180.00   0.0  0
 38Z  CONST_65  H28  C13  C8   N2      0.00   0.0  0
 38Z  CONST_66  H31  C9   C8   N2      0.00   0.0  0
 38Z  CONST_67  H29  C12  C13  C8    180.00   0.0  0
 38Z  CONST_68  H30  C10  C9   C8    180.00   0.0  0
 38Z  CONST_69  H34  C15  N3   C14   180.00   0.0  0
 38Z  CONST_70  H32  C17  N4   C14   180.00   0.0  0
 38Z  CONST_71  H33  C16  C17  N4    180.00   0.0  0
 38Z  CONST_72  C19  C20  N5   C21   180.00   0.0  0
 38Z  CONST_73  C7   N1   C3   C2      0.00   0.0  0
 38Z  CONST_74  C4   N1   C3   C2    180.00   0.0  0
 38Z  CONST_75  C7   N1   C3   O     180.00   0.0  0
 38Z  CONST_76  C4   N1   C3   O       0.00   0.0  0
 38Z  CONST_77  C22  C21  N5   C20   180.00   0.0  0
 38Z  CONST_78  C26  C21  N5   C20     0.00   0.0  0
 38Z  CONST_79  H1   N5   C21  C26   180.00   0.0  0
 38Z  CONST_80  C21  N5   C20  O1      0.00   0.0  0
 38Z  Var_01    C1   N    C18  C19    40.02  30.0  1
 38Z  Var_02    N    C1   C    C19    32.80  30.0  1
 38Z  Var_03    C18  N    C1   C     -45.74  30.0  1
 38Z  Var_04    N2   C6   C7   N1    -55.05  30.0  1
 38Z  Var_05    N2   C5   C4   N1     54.69  30.0  1
 38Z  Var_06    C8   N2   C6   C7   -161.62  30.0  1
 38Z  Var_07    C5   C4   N1   C7    -56.59  30.0  1
 38Z  Var_08    C4   N1   C7   C6     57.19  30.0  1
 38Z  Var_09    C13  C8   N2   C6     -5.76  30.0  2
 38Z  Var_10    C4   C5   N2   C6    -55.00  30.0  1
 38Z  Var_11    C3   C2   N    C18   166.03  30.0  2
 38Z  Var_12    N1   C3   C2   N     177.08  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
 38Z  chir_01  C19  C18  C20  C  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
 38Z  plan-1  C27  0.020
 38Z  plan-1  C28  0.020
 38Z  plan-1  C32  0.020
 38Z  plan-1  C31  0.020
 38Z  plan-1  N6   0.020
 38Z  plan-1  C30  0.020
 38Z  plan-1  C29  0.020
 38Z  plan-1  H3   0.020
 38Z  plan-1  H4   0.020
 38Z  plan-1  H5   0.020
 38Z  plan-1  H6   0.020
 38Z  plan-2  N2   0.020
 38Z  plan-2  C8   0.020
 38Z  plan-2  C13  0.020
 38Z  plan-2  C12  0.020
 38Z  plan-2  C11  0.020
 38Z  plan-2  C10  0.020
 38Z  plan-2  C9   0.020
 38Z  plan-2  C14  0.020
 38Z  plan-2  H28  0.020
 38Z  plan-2  H29  0.020
 38Z  plan-2  H30  0.020
 38Z  plan-2  H31  0.020
 38Z  plan-3  C11  0.020
 38Z  plan-3  C14  0.020
 38Z  plan-3  N4   0.020
 38Z  plan-3  C17  0.020
 38Z  plan-3  C16  0.020
 38Z  plan-3  C15  0.020
 38Z  plan-3  N3   0.020
 38Z  plan-3  H32  0.020
 38Z  plan-3  H33  0.020
 38Z  plan-3  H34  0.020
 38Z  plan-4  N5   0.020
 38Z  plan-4  C21  0.020
 38Z  plan-4  C26  0.020
 38Z  plan-4  C25  0.020
 38Z  plan-4  C27  0.020
 38Z  plan-4  C28  0.020
 38Z  plan-4  N7   0.020
 38Z  plan-4  N8   0.020
 38Z  plan-4  C24  0.020
 38Z  plan-4  C23  0.020
 38Z  plan-4  C22  0.020
 38Z  plan-4  H2   0.020
 38Z  plan-4  H7   0.020
 38Z  plan-4  H8   0.020
 38Z  plan-4  H9   0.020
 38Z  plan-5  O1   0.020
 38Z  plan-5  C20  0.020
 38Z  plan-5  N5   0.020
 38Z  plan-5  C21  0.020
 38Z  plan-5  C19  0.020
 38Z  plan-5  H1   0.020
 38Z  plan-6  C2   0.020
 38Z  plan-6  C3   0.020
 38Z  plan-6  O    0.020
 38Z  plan-6  N1   0.020
 38Z  plan-6  C7   0.020
 38Z  plan-6  C4   0.020

