# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 04:25:23 2020
#   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  86  39  .  2022-07-22  2022-07-26
;
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  -0.595   -7.6734  -3.9647  -0.6287
 N5H  C02  C  C      0   0.188   -7.6986  -2.9698   0.2565
 N5H  C03  C  CH2    0  -0.506   -6.4789  -2.1094   0.4857
 N5H  C04  C  CH2    0  -0.491   -6.3100  -1.0003  -0.5671
 N5H  C05  C  C1     0  -0.217   -5.1074  -0.1564  -0.3004
 N5H  C06  C  C1     0  -0.249   -4.0202  -0.1198  -1.0770
 N5H  C07  C  C1     0  -0.244   -2.8408   0.6824  -0.8016
 N5H  C08  C  C1     0  -0.214   -1.7577   0.7033  -1.5842
 N5H  C09  C  CH2    0  -0.477   -0.5229   1.5020  -1.3317
 N5H  C10  C  CH1    0  -0.232    0.7364   0.6300  -1.2113
 N5H  C11  C  CH3    0  -0.656    0.6395  -0.3170  -0.0195
 N5H  C12  C  CH2    0  -0.559    1.9683   1.5227  -1.1059
 N5H  C13  C  C      0   0.423    3.2963   0.8227  -1.2498
 N5H  O14  O  O      0  -0.405    3.4124  -0.2433  -1.8101
 N5H  C15  C  CH2    0  -0.607    4.4758   1.5423  -0.6406
 N5H  C16  C  CH1    0   0.028    5.8327   1.0670  -1.1355
 N5H  O17  O  OH1    0  -0.662    6.0159   1.3338  -2.5075
 N5H  C18  C  CH2    0  -0.310    6.9485   1.6756  -0.2861
 N5H  N19  N  NH1    0  -0.625    8.2597   1.1932  -0.6463
 N5H  C20  C  C      0   0.561    8.7270  -0.0003  -0.2425
 N5H  O21  O  O      0  -0.492    8.0751  -0.7531   0.4675
 N5H  C22  C  CH1    0  -0.391   10.1279  -0.3510  -0.7214
 N5H  C23  C  CH3    0  -0.658   10.1535  -1.7566  -1.3125
 N5H  C24  C  CH1    0   0.038   11.1683  -0.1769   0.3912
 N5H  C25  C  CH3    0  -0.687   11.2102   1.2256   0.9703
 N5H  O26  O  O2     0  -0.474   10.8675  -1.1297   1.4133
 N5H  C27  C  C      0   0.718   11.8654  -1.5974   2.1694
 N5H  N28  N  NH2    0  -0.831   11.4024  -2.4703   3.0785
 N5H  O29  O  O      0  -0.523   13.0294  -1.2685   2.0518
 N5H  C30  C  CH2    0  -0.488   -8.9239  -2.6671   1.0722
 N5H  C31  C  CH1    0  -0.251   -9.5697  -1.3014   0.7977
 N5H  C32  C  CH3    0  -0.647  -10.0693  -1.1990  -0.6375
 N5H  C33  C  CH2    0  -0.473  -10.7120  -1.0763   1.8003
 N5H  C34  C  C      0   0.168  -11.3912   0.2618   1.6735
 N5H  C35  C  CH3    0  -0.745  -10.5028   1.4382   1.9468
 N5H  C36  C  C1     0  -0.470  -12.6896   0.3177   1.3469
 N5H  C37  C  C      0   0.382  -13.5994   1.5084   1.1636
 N5H  O38  O  OC    -1  -0.626  -14.8021   1.2182   0.9748
 N5H  O39  O  O      0  -0.599  -13.1295   2.6657   1.2018
 N5H  H1   H  H      0   0.227   -6.7807  -4.1965  -1.1989
 N5H  H2   H  H      0   0.228   -8.5430  -4.5823  -0.8186
 N5H  H3   H  HCH2   0   0.235   -6.5238  -1.6565   1.4809
 N5H  H4   H  HCH2   0   0.245   -5.5812  -2.7318   0.4685
 N5H  H5   H  HCH2   0   0.239   -6.2405  -1.4558  -1.5580
 N5H  H6   H  HCH2   0   0.241   -7.2027  -0.3689  -0.5716
 N5H  H7   H  H      0   0.239   -5.1303   0.4490   0.6037
 N5H  H8   H  H      0   0.236   -3.9951  -0.7297  -1.9777
 N5H  H9   H  H      0   0.235   -2.8596   1.2937   0.0978
 N5H  H10  H  H      0   0.236   -1.7491   0.0845  -2.4800
 N5H  H11  H  HCH2   0   0.240   -0.3775   2.2043  -2.1608
 N5H  H12  H  HCH2   0   0.230   -0.6407   2.1076  -0.4270
 N5H  H13  H  HCH1   0   0.229    0.8181   0.0346  -2.1269
 N5H  H14  H  HCH3   0   0.234   -0.2372  -0.9605  -0.0949
 N5H  H15  H  HCH3   0   0.233    1.5143  -0.9627   0.0563
 N5H  H16  H  HCH3   0   0.214    0.5562   0.2450   0.9142
 N5H  H17  H  HCH2   0   0.282    1.9560   2.2871  -1.8947
 N5H  H18  H  HCH2   0   0.256    1.9576   2.0871  -0.1669
 N5H  H19  H  HCH2   0   0.269    4.3597   2.6228  -0.7833
 N5H  H20  H  HCH2   0   0.284    4.3939   1.3932   0.4433
 N5H  H21  H  HCH1   0   0.241    5.8837  -0.0193  -1.0357
 N5H  H22  H  HOH1   0   0.441    5.9688   2.2868  -2.6424
 N5H  H23  H  HCH2   0   0.255    6.9519   2.7626  -0.3937
 N5H  H24  H  HCH2   0   0.246    6.7629   1.4632   0.7682
 N5H  H25  H  HNH1   0   0.401    8.8180   1.7501  -1.2708
 N5H  H26  H  HCH1   0   0.268   10.4263   0.3541  -1.5042
 N5H  H27  H  HCH3   0   0.237    9.8446  -2.5041  -0.5847
 N5H  H28  H  HCH3   0   0.239    9.4863  -1.8279  -2.1717
 N5H  H29  H  HCH3   0   0.234   11.1594  -2.0058  -1.6525
 N5H  H30  H  HCH1   0   0.250   12.1425  -0.4128  -0.0459
 N5H  H31  H  HCH3   0   0.235   10.2798   1.4866   1.4761
 N5H  H32  H  HCH3   0   0.247   12.0266   1.3276   1.6846
 N5H  H33  H  HCH3   0   0.237   11.3751   1.9527   0.1742
 N5H  H34  H  HNH2   0   0.406   12.0480  -2.9383   3.6893
 N5H  H35  H  HNH2   0   0.404   10.4410  -2.7636   3.0923
 N5H  H36  H  HCH2   0   0.226   -9.6746  -3.4479   0.9143
 N5H  H37  H  HCH2   0   0.234   -8.6488  -2.7090   2.1328
 N5H  H38  H  HCH1   0   0.224   -8.8148  -0.5236   0.9628
 N5H  H39  H  HCH3   0   0.230  -10.5004  -0.2182  -0.8419
 N5H  H40  H  HCH3   0   0.230   -9.2671  -1.3635  -1.3579
 N5H  H41  H  HCH3   0   0.214  -10.8436  -1.9464  -0.8315
 N5H  H42  H  HCH2   0   0.226  -11.4450  -1.8801   1.6823
 N5H  H43  H  HCH2   0   0.231  -10.3021  -1.1692   2.8135
 N5H  H44  H  HCH3   0   0.229   -9.7605   1.5547   1.1517
 N5H  H45  H  HCH3   0   0.261  -11.0616   2.3637   2.0212
 N5H  H46  H  HCH3   0   0.223   -9.9377   1.2772   2.8684
 N5H  H47  H  H      0   0.197  -13.1875  -0.6373   1.1930

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  1.539  0.020  1.539
 N5H  C04  C05  single  1.493  0.020  1.493
 N5H  C01  C02  double  1.332  0.020  1.332
 N5H  C03  C02  single  1.510  0.020  1.510
 N5H  C02  C30  single  1.503  0.020  1.503
 N5H  C05  C06  double  1.337  0.020  1.337
 N5H  C06  C07  single  1.453  0.020  1.453
 N5H  C30  C31  single  1.535  0.020  1.535
 N5H  C07  C08  double  1.336  0.020  1.336
 N5H  O17  C16  single  1.410  0.020  1.410
 N5H  O14  C13  double  1.210  0.020  1.210
 N5H  C08  C09  single  1.492  0.020  1.492
 N5H  C32  C31  single  1.523  0.020  1.523
 N5H  C10  C12  single  1.525  0.020  1.525
 N5H  C10  C09  single  1.536  0.020  1.536
 N5H  C10  C11  single  1.525  0.020  1.525
 N5H  C31  C33  single  1.537  0.020  1.537
 N5H  C12  C13  single  1.508  0.020  1.508
 N5H  C13  C15  single  1.510  0.020  1.510
 N5H  C16  C15  single  1.521  0.020  1.521
 N5H  C16  C18  single  1.529  0.020  1.529
 N5H  O39  C37  deloc   1.250  0.020  1.250
 N5H  C33  C34  single  1.506  0.020  1.506
 N5H  C34  C36  double  1.340  0.020  1.340
 N5H  C34  C35  single  1.499  0.020  1.499
 N5H  C36  C37  single  1.510  0.020  1.510
 N5H  C18  N19  single  1.443  0.020  1.443
 N5H  C37  O38  deloc   1.252  0.020  1.252
 N5H  N19  C20  single  1.344  0.020  1.344
 N5H  N28  C27  single  1.343  0.020  1.343
 N5H  O21  C20  double  1.223  0.020  1.223
 N5H  C20  C22  single  1.522  0.020  1.522
 N5H  C27  O29  double  1.215  0.020  1.215
 N5H  C27  O26  single  1.337  0.020  1.337
 N5H  O26  C24  single  1.429  0.020  1.429
 N5H  C22  C24  single  1.533  0.020  1.533
 N5H  C22  C23  single  1.525  0.020  1.525
 N5H  C24  C25  single  1.518  0.020  1.518
 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  0.860  0.020  1.020
 N5H  N28  H35  single  0.860  0.020  1.020
 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

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   116.54  3.000
 N5H  H2   C01  C02  121.81  3.000
 N5H  H1   C01  C02  121.65  3.000
 N5H  C30  C02  C03  117.48  3.000
 N5H  C30  C02  C01  121.78  3.000
 N5H  C03  C02  C01  120.74  3.000
 N5H  H4   C03  H3   106.49  3.000
 N5H  H4   C03  C04  108.04  3.000
 N5H  H3   C03  C04  109.17  3.000
 N5H  H4   C03  C02  109.68  3.000
 N5H  H3   C03  C02  109.92  3.000
 N5H  C04  C03  C02  113.30  3.000
 N5H  H6   C04  H5   106.79  3.000
 N5H  H6   C04  C05  109.39  3.000
 N5H  H5   C04  C05  110.26  3.000
 N5H  H6   C04  C03  109.24  3.000
 N5H  H5   C04  C03  109.09  3.000
 N5H  C05  C04  C03  111.94  3.000
 N5H  H7   C05  C06  118.99  3.000
 N5H  H7   C05  C04  116.48  3.000
 N5H  C06  C05  C04  124.53  3.000
 N5H  H8   C06  C07  116.60  3.000
 N5H  H8   C06  C05  118.98  3.000
 N5H  C07  C06  C05  124.42  3.000
 N5H  H9   C07  C08  119.30  3.000
 N5H  H9   C07  C06  116.94  3.000
 N5H  C08  C07  C06  123.76  3.000
 N5H  H10  C08  C09  115.91  3.000
 N5H  H10  C08  C07  118.63  3.000
 N5H  C09  C08  C07  125.45  3.000
 N5H  H12  C09  H11  106.55  3.000
 N5H  H12  C09  C10  109.72  3.000
 N5H  H11  C09  C10  108.31  3.000
 N5H  H12  C09  C08  110.29  3.000
 N5H  H11  C09  C08  108.94  3.000
 N5H  C10  C09  C08  112.81  3.000
 N5H  H13  C10  C12  108.41  3.000
 N5H  H13  C10  C11  108.69  3.000
 N5H  C12  C10  C11  111.15  3.000
 N5H  H13  C10  C09  107.71  3.000
 N5H  C11  C10  C09  111.19  3.000
 N5H  C12  C10  C09  109.59  3.000
 N5H  H16  C11  H15  107.84  3.000
 N5H  H16  C11  H14  107.54  3.000
 N5H  H15  C11  H14  107.49  3.000
 N5H  H16  C11  C10  110.68  3.000
 N5H  H15  C11  C10  111.78  3.000
 N5H  H14  C11  C10  111.32  3.000
 N5H  H18  C12  H17  104.88  3.000
 N5H  H18  C12  C13  109.24  3.000
 N5H  H17  C12  C13  105.33  3.000
 N5H  H18  C12  C10  110.67  3.000
 N5H  H17  C12  C10  110.40  3.000
 N5H  C13  C12  C10  115.66  3.000
 N5H  C15  C13  O14  122.13  3.000
 N5H  C15  C13  C12  115.34  3.000
 N5H  O14  C13  C12  122.52  3.000
 N5H  H20  C15  H19  104.76  3.000
 N5H  H20  C15  C16  110.22  3.000
 N5H  H19  C15  C16  111.11  3.000
 N5H  H20  C15  C13  105.99  3.000
 N5H  H19  C15  C13  109.55  3.000
 N5H  C16  C15  C13  114.63  3.000
 N5H  H21  C16  C18  108.12  3.000
 N5H  H21  C16  O17  105.73  3.000
 N5H  C18  C16  O17  111.75  3.000
 N5H  H21  C16  C15  108.84  3.000
 N5H  C18  C16  C15  110.25  3.000
 N5H  O17  C16  C15  111.94  3.000
 N5H  H22  O17  C16  108.49  3.000
 N5H  H24  C18  H23  106.81  3.000
 N5H  H24  C18  N19  109.31  3.000
 N5H  H23  C18  N19  107.77  3.000
 N5H  H24  C18  C16  109.58  3.000
 N5H  H23  C18  C16  110.11  3.000
 N5H  N19  C18  C16  113.05  3.000
 N5H  H25  N19  C20  119.03  3.000
 N5H  H25  N19  C18  118.32  3.000
 N5H  C20  N19  C18  122.54  3.000
 N5H  C22  C20  O21  122.12  3.000
 N5H  C22  C20  N19  115.49  3.000
 N5H  O21  C20  N19  122.39  3.000
 N5H  H26  C22  C24  105.12  3.000
 N5H  H26  C22  C23  108.17  3.000
 N5H  C24  C22  C23  112.00  3.000
 N5H  H26  C22  C20  109.12  3.000
 N5H  C23  C22  C20  110.48  3.000
 N5H  C24  C22  C20  111.73  3.000
 N5H  H29  C23  H28  107.68  3.000
 N5H  H29  C23  H27  108.26  3.000
 N5H  H28  C23  H27  107.96  3.000
 N5H  H29  C23  C22  110.30  3.000
 N5H  H28  C23  C22  110.82  3.000
 N5H  H27  C23  C22  111.67  3.000
 N5H  H30  C24  O26  109.24  3.000
 N5H  H30  C24  C25  109.10  3.000
 N5H  O26  C24  C25  110.42  3.000
 N5H  H30  C24  C22  106.86  3.000
 N5H  C25  C24  C22  113.61  3.000
 N5H  O26  C24  C22  107.48  3.000
 N5H  H33  C25  H32  107.63  3.000
 N5H  H33  C25  H31  107.94  3.000
 N5H  H32  C25  H31  108.23  3.000
 N5H  H33  C25  C24  109.98  3.000
 N5H  H32  C25  C24  110.93  3.000
 N5H  H31  C25  C24  111.99  3.000
 N5H  C27  O26  C24  118.73  3.000
 N5H  O29  C27  N28  124.88  3.000
 N5H  O29  C27  O26  124.45  3.000
 N5H  N28  C27  O26  110.67  3.000
 N5H  H35  N28  H34  118.06  3.000
 N5H  H35  N28  C27  121.92  3.000
 N5H  H34  N28  C27  119.53  3.000
 N5H  H37  C30  H36  106.52  3.000
 N5H  H37  C30  C31  108.21  3.000
 N5H  H36  C30  C31  108.68  3.000
 N5H  H37  C30  C02  108.22  3.000
 N5H  H36  C30  C02  109.71  3.000
 N5H  C31  C30  C02  115.15  3.000
 N5H  H38  C31  C33  108.04  3.000
 N5H  H38  C31  C32  108.67  3.000
 N5H  C33  C31  C32  111.17  3.000
 N5H  H38  C31  C30  108.33  3.000
 N5H  C33  C31  C30  109.05  3.000
 N5H  C32  C31  C30  111.48  3.000
 N5H  H41  C32  H40  107.49  3.000
 N5H  H41  C32  H39  107.55  3.000
 N5H  H40  C32  H39  107.62  3.000
 N5H  H41  C32  C31  110.70  3.000
 N5H  H40  C32  C31  111.77  3.000
 N5H  H39  C32  C31  111.51  3.000
 N5H  H43  C33  H42  106.72  3.000
 N5H  H43  C33  C34  108.76  3.000
 N5H  H42  C33  C34  109.97  3.000
 N5H  H43  C33  C31  108.21  3.000
 N5H  H42  C33  C31  108.66  3.000
 N5H  C34  C33  C31  114.24  3.000
 N5H  C36  C34  C35  125.86  3.000
 N5H  C35  C34  C33  114.50  3.000
 N5H  C36  C34  C33  119.64  3.000
 N5H  H46  C35  H45  109.54  3.000
 N5H  H46  C35  H44  106.12  3.000
 N5H  H45  C35  H44  107.99  3.000
 N5H  H46  C35  C34  110.15  3.000
 N5H  H45  C35  C34  112.16  3.000
 N5H  H44  C35  C34  110.68  3.000
 N5H  H47  C36  C37  113.54  3.000
 N5H  H47  C36  C34  116.19  3.000
 N5H  C37  C36  C34  130.27  3.000
 N5H  O39  C37  O38  125.49  3.000
 N5H  O38  C37  C36  114.49  3.000
 N5H  O39  C37  C36  120.01  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  Var_01    C07  C06  C05  C04  -178.75   0.0  2
 N5H  Var_02    C09  C08  C07  C06  -179.41   0.0  2
 N5H  Var_03    C37  C36  C34  C33   179.67   0.0  2
 N5H  Var_04    C04  C03  C02  C01    81.21  30.0  2
 N5H  Var_05    C31  C30  C02  C01  -115.37  30.0  3
 N5H  Var_06    C05  C04  C03  C02   179.16  30.0  1
 N5H  Var_07    C06  C05  C04  C03   112.70  30.0  3
 N5H  Var_08    C08  C07  C06  C05   179.63  30.0  2
 N5H  Var_09    C10  C09  C08  C07   120.81  30.0  3
 N5H  Var_10    O14  C13  C12  C10    22.31  30.0  3
 N5H  Var_11    C16  C15  C13  C12  -162.52  30.0  3
 N5H  Var_12    C20  N19  C18  C16   -79.35  30.0  3
 N5H  Var_13    N28  C27  O26  C24   179.58  30.0  1
 N5H  Var_14    C36  C34  C33  C31   117.37  30.0  3
 N5H  Var_15    O39  C37  C36  C34     6.51  30.0  2
 N5H  Var_16    H1   C01  C02  C03     0.85   0.0  2
 N5H  Var_17    H34  N28  C27  O26   177.04  30.0  2
 N5H  Var_18    H44  C35  C34  C33    69.61  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-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

