# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 06:03:39 2021
#   Inital geometry file: a 209 line input string
#   Ligand name: (2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C/C=C/C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O
#
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
 N5H  N5H  '(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid'  ligand  87  39  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N5H
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
 N5H  C01  C  C2    0  -0.604   -3.9774  -5.9844  -68.5357
 N5H  C02  C  C     0   0.194   -4.2854  -5.7827  -67.2549
 N5H  C03  C  CH2   0  -0.514   -5.6978  -5.9836  -66.7721
 N5H  C04  C  CH2   0  -0.479   -6.5004  -4.6830  -66.5991
 N5H  C05  C  C1    0  -0.221   -6.0737  -3.8083  -65.4665
 N5H  C06  C  C1    0  -0.241   -5.6836  -2.5369  -65.5994
 N5H  C07  C  C1    0  -0.237   -5.3235  -1.6628  -64.4983
 N5H  C08  C  C1    0  -0.211   -4.9402  -0.3920  -64.6568
 N5H  C09  C  CH2   0  -0.493   -4.6142   0.5580  -63.5545
 N5H  C10  C  CH1   0  -0.230   -5.5735   1.7578  -63.4919
 N5H  C11  C  CH3   0  -0.666   -5.0261   2.8195  -62.5447
 N5H  C12  C  CH2   0  -0.555   -6.9632   1.2930  -63.0759
 N5H  C13  C  C     0   0.426   -8.0888   2.2700  -63.2846
 N5H  O14  O  O     0  -0.409   -7.9619   3.2921  -63.9193
 N5H  C15  C  CH2   0  -0.580   -9.4054   1.8759  -62.6523
 N5H  C16  C  CH1   0   0.045  -10.6190   2.4585  -63.3453
 N5H  O17  O  OH1   0  -0.673  -10.6919   1.8615  -64.6236
 N5H  C18  C  CH2   0  -0.331  -11.9130   2.1775  -62.5722
 N5H  N19  N  NH1   0  -0.630  -11.9255   2.7317  -61.2381
 N5H  C20  C  C     0   0.576  -12.0545   4.0435  -60.9908
 N5H  O21  O  O     0  -0.500  -12.2042   4.8727  -61.8781
 N5H  C22  C  CH1   0  -0.393  -12.0061   4.4596  -59.5286
 N5H  C23  C  CH3   0  -0.669  -13.2495   5.2784  -59.1910
 N5H  C24  C  CH1   0   0.059  -10.7209   5.2572  -59.3029
 N5H  C25  C  CH3   0  -0.689  -10.5695   5.7877  -57.8905
 N5H  O26  O  O2    0  -0.492   -9.6502   4.3431  -59.5911
 N5H  C27  C  C     0   0.721   -8.4953   4.8246  -60.0637
 N5H  N28  N  NH2   0  -0.834   -7.5747   3.8440  -60.1569
 N5H  O29  O  O     0  -0.509   -8.3151   5.9776  -60.3930
 N5H  C30  C  CH2   0  -0.477   -3.2462  -5.3322  -66.2664
 N5H  C31  C  CH1   0  -0.256   -3.0632  -6.2660  -65.0637
 N5H  C32  C  CH3   0  -0.649   -2.7286  -7.6863  -65.5017
 N5H  C33  C  CH2   0  -0.500   -1.9543  -5.7353  -64.1390
 N5H  C34  C  C     0   0.192   -2.2787  -4.4181  -63.4951
 N5H  C35  C  CH3   0  -0.734   -3.3129  -4.4813  -62.4094
 N5H  C36  C  C1    0  -0.426   -1.6451  -3.3138  -63.9222
 N5H  C37  C  C     0   0.529   -1.7810  -1.9328  -63.4521
 N5H  O38  O  OH1   0  -0.600   -2.4294  -1.7876  -62.2987
 N5H  O39  O  O     0  -0.470   -1.3083  -0.9894  -64.0488
 N5H  H1   H  H     0   0.226   -2.9720  -5.8358  -68.9121
 N5H  H2   H  H     0   0.226   -4.7227  -6.3014  -69.2563
 N5H  H3   H  HCH2  0   0.236   -5.7065  -6.5381  -65.8288
 N5H  H4   H  HCH2  0   0.244   -6.2315  -6.6067  -67.4928
 N5H  H5   H  HCH2  0   0.235   -6.4767  -4.1182  -67.5349
 N5H  H6   H  HCH2  0   0.244   -7.5444  -4.9723  -66.4363
 N5H  H7   H  H     0   0.233   -6.1151  -4.2478  -64.4715
 N5H  H8   H  H     0   0.235   -5.6335  -2.1060  -66.5973
 N5H  H9   H  H     0   0.236   -5.3957  -2.0742  -63.4942
 N5H  H10  H  H     0   0.236   -4.8779   0.0108  -65.6661
 N5H  H11  H  HCH2  0   0.223   -4.6278   0.0371  -62.5914
 N5H  H12  H  HCH2  0   0.242   -3.5972   0.9386  -63.6999
 N5H  H13  H  HCH1  0   0.231   -5.6359   2.1913  -64.4955
 N5H  H14  H  HCH3  0   0.233   -4.0396   3.1577  -62.8657
 N5H  H15  H  HCH3  0   0.232   -5.6748   3.6939  -62.5023
 N5H  H16  H  HCH3  0   0.214   -4.9261   2.4228  -61.5310
 N5H  H17  H  HCH2  0   0.281   -7.2529   0.3948  -63.6372
 N5H  H18  H  HCH2  0   0.255   -6.9653   0.9692  -62.0276
 N5H  H19  H  HCH2  0   0.259   -9.4808   0.7853  -62.5977
 N5H  H20  H  HCH2  0   0.277   -9.3641   2.2208  -61.6142
 N5H  H21  H  HCH1  0   0.219  -10.4949   3.5432  -63.4305
 N5H  H22  H  HOH1  0   0.453  -11.3326   2.3466  -65.1525
 N5H  H23  H  HCH2  0   0.253  -12.7598   2.5742  -63.1386
 N5H  H24  H  HCH2  0   0.255  -12.0599   1.1005  -62.4825
 N5H  H25  H  HNH1  0   0.404  -11.7841   2.1039  -60.4648
 N5H  H26  H  HCH1  0   0.260  -11.9826   3.5769  -58.8804
 N5H  H27  H  HCH3  0   0.245  -13.2960   5.4954  -58.1252
 N5H  H28  H  HCH3  0   0.233  -13.2637   6.2236  -59.7335
 N5H  H29  H  HCH3  0   0.248  -14.1543   4.7282  -59.4494
 N5H  H30  H  HCH1  0   0.246  -10.6957   6.0879  -60.0124
 N5H  H31  H  HCH3  0   0.244  -11.3280   6.5409  -57.6829
 N5H  H32  H  HCH3  0   0.233  -10.6678   4.9917  -57.1510
 N5H  H33  H  HCH3  0   0.249   -9.5988   6.2664  -57.7607
 N5H  H34  H  HNH2  0   0.407   -6.6282   4.1027  -60.3757
 N5H  H35  H  HNH2  0   0.402   -7.7038   2.9716  -59.6727
 N5H  H36  H  HCH2  0   0.224   -2.2839  -5.2316  -66.7791
 N5H  H37  H  HCH2  0   0.262   -3.5103  -4.3374  -65.8984
 N5H  H38  H  HCH1  0   0.228   -3.9971  -6.2933  -64.4907
 N5H  H39  H  HCH3  0   0.228   -2.5805  -8.3399  -64.6409
 N5H  H40  H  HCH3  0   0.234   -3.5237  -8.1164  -66.1115
 N5H  H41  H  HCH3  0   0.217   -1.8130  -7.7024  -66.0978
 N5H  H42  H  HCH2  0   0.254   -1.7907  -6.4710  -63.3442
 N5H  H43  H  HCH2  0   0.242   -1.0231  -5.6673  -64.7080
 N5H  H44  H  HCH3  0   0.257   -4.0532  -3.6888  -62.4839
 N5H  H45  H  HCH3  0   0.245   -3.8350  -5.4368  -62.4343
 N5H  H46  H  HCH3  0   0.263   -2.8435  -4.3970  -61.4277
 N5H  H47  H  H     0   0.257   -0.9388  -3.4128  -64.7383
 N5H  H48  H  HOH1  0   0.474   -2.4679  -0.8462  -62.0764

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
 N5H  C04  C03  single  1.538  0.020  1.538
 N5H  C04  C05  single  1.493  0.020  1.493
 N5H  C01  C02  double  1.333  0.020  1.333
 N5H  C03  C02  single  1.506  0.020  1.506
 N5H  C02  C30  single  1.503  0.020  1.503
 N5H  C05  C06  double  1.337  0.020  1.337
 N5H  C06  C07  single  1.451  0.020  1.451
 N5H  C30  C31  single  1.534  0.020  1.534
 N5H  C07  C08  double  1.337  0.020  1.337
 N5H  O17  C16  single  1.413  0.020  1.413
 N5H  O14  C13  double  1.210  0.020  1.210
 N5H  C08  C09  single  1.491  0.020  1.491
 N5H  C32  C31  single  1.523  0.020  1.523
 N5H  C10  C12  single  1.523  0.020  1.523
 N5H  C10  C09  single  1.537  0.020  1.537
 N5H  C10  C11  single  1.524  0.020  1.524
 N5H  C31  C33  single  1.538  0.020  1.538
 N5H  C12  C13  single  1.505  0.020  1.505
 N5H  C13  C15  single  1.513  0.020  1.513
 N5H  C16  C15  single  1.514  0.020  1.514
 N5H  C16  C18  single  1.533  0.020  1.533
 N5H  O39  C37  double  1.212  0.020  1.212
 N5H  C33  C34  single  1.502  0.020  1.502
 N5H  C34  C36  double  1.343  0.020  1.343
 N5H  C34  C35  single  1.501  0.020  1.501
 N5H  C36  C37  single  1.465  0.020  1.465
 N5H  C18  N19  single  1.445  0.020  1.445
 N5H  C37  O38  single  1.331  0.020  1.331
 N5H  N19  C20  single  1.341  0.020  1.341
 N5H  N28  C27  single  1.348  0.020  1.348
 N5H  O21  C20  double  1.224  0.020  1.224
 N5H  C20  C22  single  1.521  0.020  1.521
 N5H  C27  O29  double  1.213  0.020  1.213
 N5H  C27  O26  single  1.338  0.020  1.338
 N5H  O26  C24  single  1.437  0.020  1.437
 N5H  C22  C24  single  1.529  0.020  1.529
 N5H  C22  C23  single  1.527  0.020  1.527
 N5H  C24  C25  single  1.516  0.020  1.516
 N5H  C01  H1   single  0.930  0.020  1.080
 N5H  C01  H2   single  0.930  0.020  1.080
 N5H  C03  H3   single  0.970  0.020  1.090
 N5H  C03  H4   single  0.970  0.020  1.090
 N5H  C04  H5   single  0.970  0.020  1.090
 N5H  C04  H6   single  0.970  0.020  1.090
 N5H  C05  H7   single  0.930  0.020  1.080
 N5H  C06  H8   single  0.930  0.020  1.080
 N5H  C07  H9   single  0.930  0.020  1.080
 N5H  C08  H10  single  0.930  0.020  1.080
 N5H  C09  H11  single  0.970  0.020  1.090
 N5H  C09  H12  single  0.970  0.020  1.090
 N5H  C10  H13  single  0.970  0.020  1.090
 N5H  C11  H14  single  0.970  0.020  1.090
 N5H  C11  H15  single  0.970  0.020  1.090
 N5H  C11  H16  single  0.970  0.020  1.090
 N5H  C12  H17  single  0.970  0.020  1.090
 N5H  C12  H18  single  0.970  0.020  1.090
 N5H  C15  H19  single  0.970  0.020  1.090
 N5H  C15  H20  single  0.970  0.020  1.090
 N5H  C16  H21  single  0.970  0.020  1.090
 N5H  O17  H22  single  0.850  0.020  0.980
 N5H  C18  H23  single  0.970  0.020  1.090
 N5H  C18  H24  single  0.970  0.020  1.090
 N5H  N19  H25  single  0.860  0.020  1.020
 N5H  C22  H26  single  0.970  0.020  1.090
 N5H  C23  H27  single  0.970  0.020  1.090
 N5H  C23  H28  single  0.970  0.020  1.090
 N5H  C23  H29  single  0.970  0.020  1.090
 N5H  C24  H30  single  0.970  0.020  1.090
 N5H  C25  H31  single  0.970  0.020  1.090
 N5H  C25  H32  single  0.970  0.020  1.090
 N5H  C25  H33  single  0.970  0.020  1.090
 N5H  N28  H34  single  0.890  0.020  1.040
 N5H  N28  H35  single  0.890  0.020  1.040
 N5H  C30  H36  single  0.970  0.020  1.090
 N5H  C30  H37  single  0.970  0.020  1.090
 N5H  C31  H38  single  0.970  0.020  1.090
 N5H  C32  H39  single  0.970  0.020  1.090
 N5H  C32  H40  single  0.970  0.020  1.090
 N5H  C32  H41  single  0.970  0.020  1.090
 N5H  C33  H42  single  0.970  0.020  1.090
 N5H  C33  H43  single  0.970  0.020  1.090
 N5H  C35  H44  single  0.970  0.020  1.090
 N5H  C35  H45  single  0.970  0.020  1.090
 N5H  C35  H46  single  0.970  0.020  1.090
 N5H  C36  H47  single  0.930  0.020  1.080
 N5H  O38  H48  single  0.850  0.020  0.980

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
 N5H  H2   C01  H1   116.56  3.000
 N5H  H2   C01  C02  121.61  3.000
 N5H  H1   C01  C02  121.83  3.000
 N5H  C30  C02  C03  118.52  3.000
 N5H  C30  C02  C01  121.17  3.000
 N5H  C03  C02  C01  120.31  3.000
 N5H  H4   C03  H3   106.02  3.000
 N5H  H4   C03  C04  107.56  3.000
 N5H  H3   C03  C04  109.11  3.000
 N5H  H4   C03  C02  108.83  3.000
 N5H  H3   C03  C02  110.57  3.000
 N5H  C04  C03  C02  114.37  3.000
 N5H  H6   C04  H5   106.52  3.000
 N5H  H6   C04  C05  108.32  3.000
 N5H  H5   C04  C05  109.91  3.000
 N5H  H6   C04  C03  106.89  3.000
 N5H  H5   C04  C03  109.22  3.000
 N5H  C05  C04  C03  115.56  3.000
 N5H  H7   C05  C06  119.08  3.000
 N5H  H7   C05  C04  116.48  3.000
 N5H  C06  C05  C04  124.41  3.000
 N5H  H8   C06  C07  116.48  3.000
 N5H  H8   C06  C05  118.77  3.000
 N5H  C07  C06  C05  124.74  3.000
 N5H  H9   C07  C08  119.22  3.000
 N5H  H9   C07  C06  117.14  3.000
 N5H  C08  C07  C06  123.62  3.000
 N5H  H10  C08  C09  115.92  3.000
 N5H  H10  C08  C07  118.56  3.000
 N5H  C09  C08  C07  125.49  3.000
 N5H  H12  C09  H11  107.06  3.000
 N5H  H12  C09  C10  108.27  3.000
 N5H  H11  C09  C10  109.13  3.000
 N5H  H12  C09  C08  109.03  3.000
 N5H  H11  C09  C08  110.15  3.000
 N5H  C10  C09  C08  113.01  3.000
 N5H  H13  C10  C12  108.61  3.000
 N5H  H13  C10  C11  108.32  3.000
 N5H  C12  C10  C11  111.74  3.000
 N5H  H13  C10  C09  107.89  3.000
 N5H  C11  C10  C09  110.17  3.000
 N5H  C12  C10  C09  110.01  3.000
 N5H  H16  C11  H15  108.04  3.000
 N5H  H16  C11  H14  107.61  3.000
 N5H  H15  C11  H14  107.51  3.000
 N5H  H16  C11  C10  110.87  3.000
 N5H  H15  C11  C10  111.67  3.000
 N5H  H14  C11  C10  110.96  3.000
 N5H  H18  C12  H17  104.27  3.000
 N5H  H18  C12  C13  108.82  3.000
 N5H  H17  C12  C13  105.24  3.000
 N5H  H18  C12  C10  110.65  3.000
 N5H  H17  C12  C10  110.53  3.000
 N5H  C13  C12  C10  116.51  3.000
 N5H  C15  C13  O14  122.05  3.000
 N5H  C15  C13  C12  115.08  3.000
 N5H  O14  C13  C12  122.87  3.000
 N5H  H20  C15  H19  105.62  3.000
 N5H  H20  C15  C16  110.06  3.000
 N5H  H19  C15  C16  110.55  3.000
 N5H  H20  C15  C13  106.35  3.000
 N5H  H19  C15  C13  109.90  3.000
 N5H  C16  C15  C13  113.95  3.000
 N5H  H21  C16  C18  108.44  3.000
 N5H  H21  C16  O17  110.73  3.000
 N5H  C18  C16  O17  109.58  3.000
 N5H  H21  C16  C15  109.02  3.000
 N5H  C18  C16  C15  112.03  3.000
 N5H  O17  C16  C15  107.03  3.000
 N5H  H22  O17  C16  108.59  3.000
 N5H  H24  C18  H23  107.25  3.000
 N5H  H24  C18  N19  107.55  3.000
 N5H  H23  C18  N19  109.42  3.000
 N5H  H24  C18  C16  109.64  3.000
 N5H  H23  C18  C16  109.03  3.000
 N5H  N19  C18  C16  113.74  3.000
 N5H  H25  N19  C20  118.82  3.000
 N5H  H25  N19  C18  117.99  3.000
 N5H  C20  N19  C18  123.12  3.000
 N5H  C22  C20  O21  121.04  3.000
 N5H  C22  C20  N19  116.22  3.000
 N5H  O21  C20  N19  122.74  3.000
 N5H  H26  C22  C24  108.35  3.000
 N5H  H26  C22  C23  108.60  3.000
 N5H  C24  C22  C23  111.85  3.000
 N5H  H26  C22  C20  110.43  3.000
 N5H  C23  C22  C20  109.48  3.000
 N5H  C24  C22  C20  108.13  3.000
 N5H  H29  C23  H28  108.00  3.000
 N5H  H29  C23  H27  107.29  3.000
 N5H  H28  C23  H27  108.29  3.000
 N5H  H29  C23  C22  110.67  3.000
 N5H  H28  C23  C22  111.45  3.000
 N5H  H27  C23  C22  110.99  3.000
 N5H  H30  C24  O26  109.65  3.000
 N5H  H30  C24  C25  109.66  3.000
 N5H  O26  C24  C25  109.57  3.000
 N5H  H30  C24  C22  108.67  3.000
 N5H  C25  C24  C22  113.81  3.000
 N5H  O26  C24  C22  105.36  3.000
 N5H  H33  C25  H32  108.66  3.000
 N5H  H33  C25  H31  107.08  3.000
 N5H  H32  C25  H31  108.22  3.000
 N5H  H33  C25  C24  110.70  3.000
 N5H  H32  C25  C24  111.54  3.000
 N5H  H31  C25  C24  110.49  3.000
 N5H  C27  O26  C24  119.03  3.000
 N5H  O29  C27  N28  124.85  3.000
 N5H  O29  C27  O26  124.51  3.000
 N5H  N28  C27  O26  110.62  3.000
 N5H  H35  N28  H34  116.66  3.000
 N5H  H35  N28  C27  120.65  3.000
 N5H  H34  N28  C27  118.08  3.000
 N5H  H37  C30  H36  106.64  3.000
 N5H  H37  C30  C31  108.60  3.000
 N5H  H36  C30  C31  108.56  3.000
 N5H  H37  C30  C02  109.09  3.000
 N5H  H36  C30  C02  109.09  3.000
 N5H  C31  C30  C02  114.56  3.000
 N5H  H38  C31  C33  107.97  3.000
 N5H  H38  C31  C32  108.31  3.000
 N5H  C33  C31  C32  109.64  3.000
 N5H  H38  C31  C30  108.88  3.000
 N5H  C33  C31  C30  110.33  3.000
 N5H  C32  C31  C30  111.62  3.000
 N5H  H41  C32  H40  107.46  3.000
 N5H  H41  C32  H39  107.93  3.000
 N5H  H40  C32  H39  107.70  3.000
 N5H  H41  C32  C31  110.77  3.000
 N5H  H40  C32  C31  111.62  3.000
 N5H  H39  C32  C31  111.20  3.000
 N5H  H43  C33  H42  106.98  3.000
 N5H  H43  C33  C34  110.64  3.000
 N5H  H42  C33  C34  108.08  3.000
 N5H  H43  C33  C31  108.82  3.000
 N5H  H42  C33  C31  108.19  3.000
 N5H  C34  C33  C31  113.87  3.000
 N5H  C36  C34  C35  126.14  3.000
 N5H  C35  C34  C33  114.97  3.000
 N5H  C36  C34  C33  118.89  3.000
 N5H  H46  C35  H45  107.13  3.000
 N5H  H46  C35  H44  107.35  3.000
 N5H  H45  C35  H44  108.16  3.000
 N5H  H46  C35  C34  110.55  3.000
 N5H  H45  C35  C34  110.53  3.000
 N5H  H44  C35  C34  112.89  3.000
 N5H  H47  C36  C37  112.84  3.000
 N5H  H47  C36  C34  118.16  3.000
 N5H  C37  C36  C34  129.00  3.000
 N5H  O39  C37  O38  122.11  3.000
 N5H  O38  C37  C36  115.22  3.000
 N5H  O39  C37  C36  122.64  3.000
 N5H  H48  O38  C37  108.94  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
 N5H  CONST_01  O21  C20  N19  C18     0.00   0.0  0
 N5H  CONST_02  C22  C20  N19  C18   180.00   0.0  0
 N5H  CONST_03  H25  N19  C20  O21   180.00   0.0  0
 N5H  CONST_04  H48  O38  C37  C36   180.00   0.0  0
 N5H  Var_01    C07  C06  C05  C04   177.16   0.0  2
 N5H  Var_02    C09  C08  C07  C06   177.40   0.0  2
 N5H  Var_03    C37  C36  C34  C33  -179.56   0.0  2
 N5H  Var_04    C04  C03  C02  C01  -100.88  30.0  2
 N5H  Var_05    C31  C30  C02  C01  -122.56  30.0  3
 N5H  Var_06    C05  C04  C03  C02   -70.00  30.0  1
 N5H  Var_07    C06  C05  C04  C03   122.24  30.0  3
 N5H  Var_08    C08  C07  C06  C05  -179.78  30.0  2
 N5H  Var_09    C10  C09  C08  C07  -116.23  30.0  3
 N5H  Var_10    O14  C13  C12  C10    10.50  30.0  3
 N5H  Var_11    C16  C15  C13  C12  -153.48  30.0  3
 N5H  Var_12    C20  N19  C18  C16    72.93  30.0  3
 N5H  Var_13    N28  C27  O26  C24   174.34  30.0  1
 N5H  Var_14    C36  C34  C33  C31  -107.23  30.0  3
 N5H  Var_15    O39  C37  C36  C34  -168.41  30.0  2
 N5H  Var_16    H1   C01  C02  C03   179.26   0.0  2
 N5H  Var_17    H34  N28  C27  O26  -171.51  30.0  2
 N5H  Var_18    H44  C35  C34  C33  -135.24  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
 N5H  chir_01  C10  C12  C09  C11  positiv
 N5H  chir_02  C16  O17  C15  C18  positiv
 N5H  chir_03  C22  C20  C24  C23  negativ
 N5H  chir_04  C24  O26  C22  C25  negativ
 N5H  chir_05  C31  C30  C32  C33  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
 N5H  plan-1  C18  0.020
 N5H  plan-1  N19  0.020
 N5H  plan-1  C20  0.020
 N5H  plan-1  O21  0.020
 N5H  plan-1  C22  0.020
 N5H  plan-1  H25  0.020
 N5H  plan-2  C33  0.020
 N5H  plan-2  C34  0.020
 N5H  plan-2  C35  0.020
 N5H  plan-2  C36  0.020
 N5H  plan-2  C37  0.020
 N5H  plan-2  H47  0.020
 N5H  plan-3  O26  0.020
 N5H  plan-3  C27  0.020
 N5H  plan-3  N28  0.020
 N5H  plan-3  O29  0.020
 N5H  plan-4  C12  0.020
 N5H  plan-4  C13  0.020
 N5H  plan-4  O14  0.020
 N5H  plan-4  C15  0.020
 N5H  plan-5  C36  0.020
 N5H  plan-5  C37  0.020
 N5H  plan-5  O38  0.020
 N5H  plan-5  O39  0.020
 N5H  plan-5  H48  0.020
 N5H  plan-6  C01  0.020
 N5H  plan-6  C02  0.020
 N5H  plan-6  C03  0.020
 N5H  plan-6  C30  0.020
 N5H  plan-6  H1   0.020
 N5H  plan-6  H2   0.020
 N5H  plan-7  C04  0.020
 N5H  plan-7  C05  0.020
 N5H  plan-7  C06  0.020
 N5H  plan-7  C07  0.020
 N5H  plan-7  H7   0.020
 N5H  plan-7  H8   0.020
 N5H  plan-8  C06  0.020
 N5H  plan-8  C07  0.020
 N5H  plan-8  C08  0.020
 N5H  plan-8  C09  0.020
 N5H  plan-8  H9   0.020
 N5H  plan-8  H10  0.020

