# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:06:35 2022
#   Inital geometry file: a 218 line input string
#   Ligand name: 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
#
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
 1N7  1N7  2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium  ligand  101  43  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1N7
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
 1N7  C1   C  CH2    0  -0.431    9.4260  -1.2942  -0.5580
 1N7  C2   C  CT     0  -0.061    8.6357  -0.4849   0.4857
 1N7  C3   C  CH2    0  -0.499    6.4241  -1.6385  -0.1387
 1N7  C4   C  CH1    0   0.099    4.9418  -1.5141  -0.5069
 1N7  C5   C  CT     0  -0.086    4.1981  -0.6715   0.5368
 1N7  C6   C  CH1    0  -0.172    4.9209   0.6827   0.6641
 1N7  C7   C  CH2    0  -0.450    3.9823   1.5174   1.5265
 1N7  C8   C  CH2    0  -0.447    2.5763   1.0475   1.1020
 1N7  C9   C  CH1    0  -0.176    2.7643  -0.1914   0.1846
 1N7  C10  C  CH3    0  -0.698    4.1626  -1.4402   1.8635
 1N7  C11  C  CH3    0  -0.673    8.7735  -1.2421   1.8127
 1N7  C12  C  CH2    0  -0.474    9.5964  -0.5960  -1.8999
 1N7  C13  C  CH1    0   0.085   10.3088   0.7329  -1.7003
 1N7  C14  C  CH2    0  -0.457    9.5196   1.5992  -0.7384
 1N7  C15  C  CH1    0  -0.206    9.2913   0.9109   0.6139
 1N7  C16  C  CH2    0  -0.479    8.5220   1.8079   1.5853
 1N7  C17  C  CH1    0   0.071    7.0286   1.9389   1.2942
 1N7  C18  C  CH1    0  -0.262    6.3793   0.5712   1.0905
 1N7  C19  C  CH1    0  -0.184    7.1481  -0.3071   0.0832
 1N7  C20  C  CH1    0  -0.230    1.6058  -1.1876   0.3214
 1N7  C21  C  CH3    0  -0.674    1.8039  -2.4711  -0.4834
 1N7  C22  C  CH2    0  -0.424    0.2770  -0.5315  -0.0902
 1N7  C23  C  CH2    0  -0.582   -0.9279  -1.2012   0.5649
 1N7  C24  C  C      0   0.557   -2.2505  -0.7112   0.0209
 1N7  N1   N  NH1    0  -0.637   -3.1734  -0.3908   0.9469
 1N7  O1   O  O      0  -0.503   -2.4679  -0.6270  -1.1809
 1N7  O2   O  OH1    0  -0.681   10.4684   1.4553  -2.9070
 1N7  O3   O  OH1    0  -0.671    6.7645   2.7418   0.1567
 1N7  O4   O  OH1    0  -0.675    4.7763  -0.9217  -1.7813
 1N7  H1   H  HCH2   0   0.219   10.4220  -1.4910  -0.1428
 1N7  H2   H  HCH2   0   0.232    8.9768  -2.2796  -0.7002
 1N7  H3   H  HCH2   0   0.228    6.5025  -2.2702   0.7488
 1N7  H4   H  HCH2   0   0.235    6.9167  -2.2069  -0.9346
 1N7  H5   H  HCH1   0   0.200    4.5343  -2.5333  -0.5186
 1N7  H6   H  HCH1   0   0.220    4.9066   1.1273  -0.3367
 1N7  H7   H  HCH2   0   0.213    4.1534   1.3329   2.5906
 1N7  H8   H  HCH2   0   0.229    4.1259   2.5870   1.3690
 1N7  H9   H  HCH2   0   0.217    1.9714   0.7855   1.9742
 1N7  H10  H  HCH2   0   0.229    2.0374   1.8404   0.5825
 1N7  H11  H  HCH1   0   0.217    2.7790   0.1551  -0.8546
 1N7  H12  H  HCH3   0   0.236    5.1530  -1.6269   2.2770
 1N7  H13  H  HCH3   0   0.238    3.5937  -0.9101   2.6278
 1N7  H14  H  HCH3   0   0.232    3.6896  -2.4159   1.7354
 1N7  H15  H  HCH3   0   0.226    9.8225  -1.2741   2.1164
 1N7  H16  H  HCH3   0   0.230    8.2156  -0.7961   2.6352
 1N7  H17  H  HCH3   0   0.228    8.4365  -2.2755   1.7162
 1N7  H18  H  HCH2   0   0.230   10.1732  -1.2370  -2.5749
 1N7  H19  H  HCH2   0   0.215    8.6261  -0.4252  -2.3787
 1N7  H20  H  HCH1   0   0.177   11.2941   0.5204  -1.2538
 1N7  H21  H  HCH2   0   0.225   10.0530   2.5387  -0.5597
 1N7  H22  H  HCH2   0   0.229    8.5710   1.8690  -1.2048
 1N7  H23  H  HCH1   0   0.213   10.2874   0.7515   1.0500
 1N7  H24  H  HCH2   0   0.234    8.6326   1.4236   2.6032
 1N7  H25  H  HCH2   0   0.230    8.9795   2.8043   1.6090
 1N7  H26  H  HCH1   0   0.205    6.5614   2.4005   2.1776
 1N7  H27  H  HCH1   0   0.216    6.4066   0.0888   2.0744
 1N7  H28  H  HCH1   0   0.218    7.1302   0.2222  -0.8756
 1N7  H29  H  HCH1   0   0.209    1.5241  -1.4575   1.3816
 1N7  H30  H  HCH3   0   0.227    2.5698  -3.1163  -0.0552
 1N7  H31  H  HCH3   0   0.229    0.8858  -3.0603  -0.5194
 1N7  H32  H  HCH3   0   0.219    2.0920  -2.2488  -1.5126
 1N7  H33  H  HCH2   0   0.245    0.2653   0.5268   0.1790
 1N7  H34  H  HCH2   0   0.225    0.1806  -0.5695  -1.1788
 1N7  H35  H  HCH2   0   0.262   -0.9033  -2.2820   0.3923
 1N7  H36  H  HCH2   0   0.248   -0.8756  -1.0648   1.6478
 1N7  H41  H  HNH1   0   0.402   -2.9514  -0.5316   1.9185
 1N7  H43  H  HOH1   0   0.444   10.9891   0.9171  -3.5113
 1N7  H44  H  HOH1   0   0.444    7.2549   3.5640   0.2515
 1N7  H45  H  HOH1   0   0.444    5.3434  -1.3907  -2.4008
 1N7  C25  C  CH2    0  -0.281   -4.5325  -0.0395   0.6172
 1N7  C26  C  CH2    0  -0.486   -5.4223  -1.2746   0.4653
 1N7  C27  C  CH2    0  -0.331   -6.8055  -0.8475   0.0097
 1N7  N2   N  NT     1  -0.396   -7.8368  -1.9429   0.0067
 1N7  C28  C  CH2    0  -0.326   -9.0708  -1.4884  -0.7372
 1N7  C29  C  CH3    0  -0.563   -7.3215  -3.1374  -0.7244
 1N7  C30  C  CH3    0  -0.554   -8.1693  -2.3586   1.4013
 1N7  C31  C  CH1    0   0.012   -9.6481  -0.1175  -0.3819
 1N7  C32  C  CH2    0  -0.699  -10.8129   0.1152  -1.3395
 1N7  O5   O  OH1    0  -0.647   -9.9979   0.0103   0.9692
 1N7  S1   S  S      0   1.415  -11.7031   1.6609  -1.0403
 1N7  O7   O  OS     0  -0.759  -10.6637   2.7018  -0.9356
 1N7  O8   O  OS    -1  -0.758  -12.5703   1.8179  -2.2224
 1N7  O6   O  OS     0  -0.760  -12.4649   1.4573   0.2069
 1N7  H37  H  HCH2   0   0.263   -4.9190   0.6034   1.4082
 1N7  H38  H  HCH2   0   0.252   -4.5353   0.5462  -0.3025
 1N7  H39  H  HCH2   0   0.265   -4.9665  -1.9463  -0.2626
 1N7  H40  H  HCH2   0   0.262   -5.4586  -1.7984   1.4229
 1N7  H42  H  HCH2   0   0.303   -7.1879  -0.0580   0.6561
 1N7  H46  H  HCH2   0   0.308   -6.7596  -0.4592  -1.0088
 1N7  H47  H  HCH2   0   0.306   -8.7941  -1.4799  -1.7917
 1N7  H48  H  HCH2   0   0.304   -9.8168  -2.2716  -0.5938
 1N7  H49  H  HCH3   0   0.298   -6.5035  -3.5854  -0.1691
 1N7  H50  H  HCH3   0   0.302   -8.1252  -3.8630  -0.8206
 1N7  H51  H  HCH3   0   0.299   -6.9777  -2.8358  -1.7106
 1N7  H52  H  HCH3   0   0.303   -8.4919  -1.4988   1.9747
 1N7  H53  H  HCH3   0   0.291   -8.9645  -3.0979   1.3649
 1N7  H54  H  HCH3   0   0.287   -7.2913  -2.8024   1.8592
 1N7  H55  H  HCH1   0   0.267   -8.8995   0.6525  -0.5819
 1N7  H56  H  HCH2   0   0.289  -10.4397   0.1526  -2.3642
 1N7  H57  H  HCH2   0   0.280  -11.5460  -0.6945  -1.2835
 1N7  H58  H  HOH1   0   0.452  -10.8939  -0.3155   1.1081

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
 1N7  N1   C24  single  1.346  0.020  1.346
 1N7  C24  O1   double  1.224  0.020  1.224
 1N7  C24  C23  single  1.512  0.020  1.512
 1N7  C23  C22  single  1.526  0.020  1.526
 1N7  O2   C13  single  1.416  0.020  1.416
 1N7  O4   C4   single  1.415  0.020  1.415
 1N7  O3   C17  single  1.417  0.020  1.417
 1N7  C22  C20  single  1.538  0.020  1.538
 1N7  C21  C20  single  1.528  0.020  1.528
 1N7  C9   C8   single  1.553  0.020  1.553
 1N7  C9   C20  single  1.534  0.020  1.534
 1N7  C9   C5   single  1.552  0.020  1.552
 1N7  C8   C7   single  1.542  0.020  1.542
 1N7  C13  C14  single  1.516  0.020  1.516
 1N7  C13  C12  single  1.521  0.020  1.521
 1N7  C14  C15  single  1.534  0.020  1.534
 1N7  C6   C7   single  1.524  0.020  1.524
 1N7  C6   C5   single  1.540  0.020  1.540
 1N7  C6   C18  single  1.524  0.020  1.524
 1N7  C4   C5   single  1.534  0.020  1.534
 1N7  C4   C3   single  1.532  0.020  1.532
 1N7  C12  C1   single  1.522  0.020  1.522
 1N7  C5   C10  single  1.534  0.020  1.534
 1N7  C17  C18  single  1.528  0.020  1.528
 1N7  C17  C16  single  1.527  0.020  1.527
 1N7  C19  C3   single  1.532  0.020  1.532
 1N7  C19  C18  single  1.542  0.020  1.542
 1N7  C19  C2   single  1.551  0.020  1.551
 1N7  C15  C16  single  1.530  0.020  1.530
 1N7  C15  C2   single  1.547  0.020  1.547
 1N7  C1   C2   single  1.539  0.020  1.539
 1N7  C2   C11  single  1.534  0.020  1.534
 1N7  C1   H1   single  0.970  0.020  1.090
 1N7  C1   H2   single  0.970  0.020  1.090
 1N7  C3   H3   single  0.970  0.020  1.090
 1N7  C3   H4   single  0.970  0.020  1.090
 1N7  C4   H5   single  0.970  0.020  1.090
 1N7  C6   H6   single  0.970  0.020  1.090
 1N7  C7   H7   single  0.970  0.020  1.090
 1N7  C7   H8   single  0.970  0.020  1.090
 1N7  C8   H9   single  0.970  0.020  1.090
 1N7  C8   H10  single  0.970  0.020  1.090
 1N7  C9   H11  single  0.970  0.020  1.090
 1N7  C10  H12  single  0.970  0.020  1.090
 1N7  C10  H13  single  0.970  0.020  1.090
 1N7  C10  H14  single  0.970  0.020  1.090
 1N7  C11  H15  single  0.970  0.020  1.090
 1N7  C11  H16  single  0.970  0.020  1.090
 1N7  C11  H17  single  0.970  0.020  1.090
 1N7  C12  H18  single  0.970  0.020  1.090
 1N7  C12  H19  single  0.970  0.020  1.090
 1N7  C13  H20  single  0.970  0.020  1.090
 1N7  C14  H21  single  0.970  0.020  1.090
 1N7  C14  H22  single  0.970  0.020  1.090
 1N7  C15  H23  single  0.970  0.020  1.090
 1N7  C16  H24  single  0.970  0.020  1.090
 1N7  C16  H25  single  0.970  0.020  1.090
 1N7  C17  H26  single  0.970  0.020  1.090
 1N7  C18  H27  single  0.970  0.020  1.090
 1N7  C19  H28  single  0.970  0.020  1.090
 1N7  C20  H29  single  0.970  0.020  1.090
 1N7  C21  H30  single  0.970  0.020  1.090
 1N7  C21  H31  single  0.970  0.020  1.090
 1N7  C21  H32  single  0.970  0.020  1.090
 1N7  C22  H33  single  0.970  0.020  1.090
 1N7  C22  H34  single  0.970  0.020  1.090
 1N7  C23  H35  single  0.970  0.020  1.090
 1N7  C23  H36  single  0.970  0.020  1.090
 1N7  N1   H41  single  0.860  0.020  1.020
 1N7  O2   H43  single  0.850  0.020  0.980
 1N7  O3   H44  single  0.850  0.020  0.980
 1N7  O4   H45  single  0.850  0.020  0.980
 1N7  N1   C25  single  1.442  0.020  1.442
 1N7  C25  C26  single  1.530  0.020  1.530
 1N7  C26  C27  single  1.518  0.020  1.518
 1N7  C27  N2   single  1.504  0.020  1.504
 1N7  N2   C28  single  1.511  0.020  1.511
 1N7  N2   C29  single  1.492  0.020  1.492
 1N7  N2   C30  single  1.493  0.020  1.493
 1N7  C28  C31  single  1.529  0.020  1.529
 1N7  C31  C32  single  1.526  0.020  1.526
 1N7  C31  O5   single  1.401  0.020  1.401
 1N7  C32  S1   single  1.809  0.020  1.809
 1N7  S1   O7   deloc   1.475  0.020  1.475
 1N7  S1   O8   deloc   1.474  0.020  1.474
 1N7  S1   O6   deloc   1.476  0.020  1.476
 1N7  C25  H37  single  0.970  0.020  1.090
 1N7  C25  H38  single  0.970  0.020  1.090
 1N7  C26  H39  single  0.970  0.020  1.090
 1N7  C26  H40  single  0.970  0.020  1.090
 1N7  C27  H42  single  0.970  0.020  1.090
 1N7  C27  H46  single  0.970  0.020  1.090
 1N7  C28  H47  single  0.970  0.020  1.090
 1N7  C28  H48  single  0.970  0.020  1.090
 1N7  C29  H49  single  0.970  0.020  1.090
 1N7  C29  H50  single  0.970  0.020  1.090
 1N7  C29  H51  single  0.970  0.020  1.090
 1N7  C30  H52  single  0.970  0.020  1.090
 1N7  C30  H53  single  0.970  0.020  1.090
 1N7  C30  H54  single  0.970  0.020  1.090
 1N7  C31  H55  single  0.970  0.020  1.090
 1N7  C32  H56  single  0.970  0.020  1.090
 1N7  C32  H57  single  0.970  0.020  1.090
 1N7  O5   H58  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
 1N7  H2   C1   H1   105.12  3.000
 1N7  H2   C1   C12  110.19  3.000
 1N7  H1   C1   C12  108.32  3.000
 1N7  H2   C1   C2   110.57  3.000
 1N7  H1   C1   C2   107.69  3.000
 1N7  C12  C1   C2   114.46  3.000
 1N7  C19  C2   C15  108.92  3.000
 1N7  C15  C2   C11  109.61  3.000
 1N7  C19  C2   C11  111.54  3.000
 1N7  C11  C2   C1   106.32  3.000
 1N7  C15  C2   C1   108.23  3.000
 1N7  C19  C2   C1   112.13  3.000
 1N7  H4   C3   H3   104.95  3.000
 1N7  H4   C3   C19  110.11  3.000
 1N7  H3   C3   C19  110.56  3.000
 1N7  H4   C3   C4   107.62  3.000
 1N7  H3   C3   C4   108.16  3.000
 1N7  C19  C3   C4   114.93  3.000
 1N7  H5   C4   O4   109.61  3.000
 1N7  H5   C4   C5   109.71  3.000
 1N7  O4   C4   C5   109.04  3.000
 1N7  H5   C4   C3   106.63  3.000
 1N7  C5   C4   C3   110.50  3.000
 1N7  O4   C4   C3   111.31  3.000
 1N7  C10  C5   C9   109.26  3.000
 1N7  C10  C5   C6   112.33  3.000
 1N7  C9   C5   C6   100.38  3.000
 1N7  C10  C5   C4   108.94  3.000
 1N7  C6   C5   C4   108.16  3.000
 1N7  C9   C5   C4   117.60  3.000
 1N7  H6   C6   C18  107.33  3.000
 1N7  H6   C6   C7   106.67  3.000
 1N7  C18  C6   C7   118.12  3.000
 1N7  H6   C6   C5   105.98  3.000
 1N7  C18  C6   C5   114.08  3.000
 1N7  C7   C6   C5   103.85  3.000
 1N7  H8   C7   H7   106.58  3.000
 1N7  H8   C7   C8   112.28  3.000
 1N7  H7   C7   C8   111.04  3.000
 1N7  H8   C7   C6   112.00  3.000
 1N7  H7   C7   C6   111.23  3.000
 1N7  C8   C7   C6   103.83  3.000
 1N7  H10  C8   H9   106.31  3.000
 1N7  H10  C8   C9   111.01  3.000
 1N7  H9   C8   C9   110.31  3.000
 1N7  H10  C8   C7   111.11  3.000
 1N7  H9   C8   C7   110.97  3.000
 1N7  C9   C8   C7   107.17  3.000
 1N7  H11  C9   C20  107.46  3.000
 1N7  H11  C9   C8   108.04  3.000
 1N7  C20  C9   C8   111.96  3.000
 1N7  H11  C9   C5   107.49  3.000
 1N7  C20  C9   C5   118.45  3.000
 1N7  C8   C9   C5   102.97  3.000
 1N7  H14  C10  H13  106.89  3.000
 1N7  H14  C10  H12  106.57  3.000
 1N7  H13  C10  H12  106.96  3.000
 1N7  H14  C10  C5   110.88  3.000
 1N7  H13  C10  C5   112.01  3.000
 1N7  H12  C10  C5   113.16  3.000
 1N7  H17  C11  H16  107.24  3.000
 1N7  H17  C11  H15  107.06  3.000
 1N7  H16  C11  H15  107.09  3.000
 1N7  H17  C11  C2   111.30  3.000
 1N7  H16  C11  C2   113.90  3.000
 1N7  H15  C11  C2   109.95  3.000
 1N7  H19  C12  H18  106.77  3.000
 1N7  H19  C12  C13  109.63  3.000
 1N7  H18  C12  C13  110.22  3.000
 1N7  H19  C12  C1   110.95  3.000
 1N7  H18  C12  C1   109.50  3.000
 1N7  C13  C12  C1   109.72  3.000
 1N7  H20  C13  O2   110.05  3.000
 1N7  H20  C13  C14  108.57  3.000
 1N7  O2   C13  C14  107.94  3.000
 1N7  H20  C13  C12  107.66  3.000
 1N7  C14  C13  C12  109.80  3.000
 1N7  O2   C13  C12  112.76  3.000
 1N7  H22  C14  H21  106.33  3.000
 1N7  H22  C14  C15  111.00  3.000
 1N7  H21  C14  C15  108.27  3.000
 1N7  H22  C14  C13  108.82  3.000
 1N7  H21  C14  C13  109.89  3.000
 1N7  C15  C14  C13  112.35  3.000
 1N7  H23  C15  C16  106.79  3.000
 1N7  H23  C15  C14  106.25  3.000
 1N7  C16  C15  C14  111.81  3.000
 1N7  H23  C15  C2   106.62  3.000
 1N7  C16  C15  C2   111.62  3.000
 1N7  C14  C15  C2   113.25  3.000
 1N7  H25  C16  H24  104.89  3.000
 1N7  H25  C16  C17  109.52  3.000
 1N7  H24  C16  C17  107.85  3.000
 1N7  H25  C16  C15  109.67  3.000
 1N7  H24  C16  C15  109.52  3.000
 1N7  C17  C16  C15  114.90  3.000
 1N7  H26  C17  O3   109.11  3.000
 1N7  H26  C17  C18  107.58  3.000
 1N7  O3   C17  C18  108.72  3.000
 1N7  H26  C17  C16  107.34  3.000
 1N7  C18  C17  C16  111.36  3.000
 1N7  O3   C17  C16  112.57  3.000
 1N7  H27  C18  C19  108.86  3.000
 1N7  H27  C18  C17  105.29  3.000
 1N7  C19  C18  C17  112.66  3.000
 1N7  H27  C18  C6   107.89  3.000
 1N7  C19  C18  C6   109.64  3.000
 1N7  C17  C18  C6   112.25  3.000
 1N7  H28  C19  C18  106.77  3.000
 1N7  H28  C19  C3   106.59  3.000
 1N7  C18  C19  C3   110.74  3.000
 1N7  H28  C19  C2   107.35  3.000
 1N7  C18  C19  C2   111.96  3.000
 1N7  C3   C19  C2   113.03  3.000
 1N7  H29  C20  C22  107.40  3.000
 1N7  H29  C20  C21  108.18  3.000
 1N7  C22  C20  C21  109.23  3.000
 1N7  H29  C20  C9   107.59  3.000
 1N7  C21  C20  C9   113.62  3.000
 1N7  C22  C20  C9   110.59  3.000
 1N7  H32  C21  H31  107.51  3.000
 1N7  H32  C21  H30  107.80  3.000
 1N7  H31  C21  H30  106.54  3.000
 1N7  H32  C21  C20  111.09  3.000
 1N7  H31  C21  C20  111.21  3.000
 1N7  H30  C21  C20  112.44  3.000
 1N7  H34  C22  H33  106.15  3.000
 1N7  H34  C22  C23  110.03  3.000
 1N7  H33  C22  C23  108.12  3.000
 1N7  H34  C22  C20  109.13  3.000
 1N7  H33  C22  C20  110.90  3.000
 1N7  C23  C22  C20  112.34  3.000
 1N7  H36  C23  H35  106.16  3.000
 1N7  H36  C23  C24  110.98  3.000
 1N7  H35  C23  C24  106.44  3.000
 1N7  H36  C23  C22  109.44  3.000
 1N7  H35  C23  C22  110.35  3.000
 1N7  C24  C23  C22  113.20  3.000
 1N7  O1   C24  N1   122.49  3.000
 1N7  O1   C24  C23  122.07  3.000
 1N7  N1   C24  C23  115.43  3.000
 1N7  C25  N1   H41  117.56  3.000
 1N7  C25  N1   C24  123.16  3.000
 1N7  H41  N1   C24  118.65  3.000
 1N7  H43  O2   C13  108.11  3.000
 1N7  H44  O3   C17  108.07  3.000
 1N7  H45  O4   C4   107.88  3.000
 1N7  H38  C25  H37  107.12  3.000
 1N7  H38  C25  C26  110.39  3.000
 1N7  H37  C25  C26  110.00  3.000
 1N7  H38  C25  N1   109.03  3.000
 1N7  H37  C25  N1   108.17  3.000
 1N7  C26  C25  N1   111.98  3.000
 1N7  H40  C26  H39  107.69  3.000
 1N7  H40  C26  C27  111.59  3.000
 1N7  H39  C26  C27  110.73  3.000
 1N7  H40  C26  C25  108.63  3.000
 1N7  H39  C26  C25  108.70  3.000
 1N7  C27  C26  C25  109.44  3.000
 1N7  H46  C27  H42  108.10  3.000
 1N7  H46  C27  N2   106.62  3.000
 1N7  H42  C27  N2   106.75  3.000
 1N7  H46  C27  C26  110.00  3.000
 1N7  H42  C27  C26  110.22  3.000
 1N7  N2   C27  C26  114.87  3.000
 1N7  C30  N2   C29  108.16  3.000
 1N7  C30  N2   C28  111.22  3.000
 1N7  C29  N2   C28  106.36  3.000
 1N7  C30  N2   C27  110.70  3.000
 1N7  C29  N2   C27  110.31  3.000
 1N7  C28  N2   C27  109.99  3.000
 1N7  H48  C28  H47  107.84  3.000
 1N7  H48  C28  C31  110.78  3.000
 1N7  H47  C28  C31  108.28  3.000
 1N7  H48  C28  N2   106.12  3.000
 1N7  H47  C28  N2   105.74  3.000
 1N7  C31  C28  N2   117.62  3.000
 1N7  H51  C29  H50  109.80  3.000
 1N7  H51  C29  H49  109.89  3.000
 1N7  H50  C29  H49  109.08  3.000
 1N7  H51  C29  N2   109.36  3.000
 1N7  H50  C29  N2   108.80  3.000
 1N7  H49  C29  N2   109.88  3.000
 1N7  H54  C30  H53  109.15  3.000
 1N7  H54  C30  H52  110.02  3.000
 1N7  H53  C30  H52  109.88  3.000
 1N7  H54  C30  N2   109.15  3.000
 1N7  H53  C30  N2   108.74  3.000
 1N7  H52  C30  N2   109.88  3.000
 1N7  H55  C31  O5   106.46  3.000
 1N7  H55  C31  C32  107.50  3.000
 1N7  O5   C31  C32  113.62  3.000
 1N7  H55  C31  C28  109.31  3.000
 1N7  O5   C31  C28  113.57  3.000
 1N7  C32  C31  C28  106.20  3.000
 1N7  H57  C32  H56  107.62  3.000
 1N7  H57  C32  S1   107.12  3.000
 1N7  H56  C32  S1   107.12  3.000
 1N7  H57  C32  C31  111.51  3.000
 1N7  H56  C32  C31  109.48  3.000
 1N7  S1   C32  C31  113.72  3.000
 1N7  H58  O5   C31  109.90  3.000
 1N7  O6   S1   O8   112.87  3.000
 1N7  O6   S1   O7   113.66  3.000
 1N7  O8   S1   O7   113.35  3.000
 1N7  O6   S1   C32  106.02  3.000
 1N7  O8   S1   C32  104.35  3.000
 1N7  O7   S1   C32  105.55  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
 1N7  CONST_01  C25  N1   C24  C23   180.00   0.0  0
 1N7  CONST_02  C25  N1   C24  O1      0.00   0.0  0
 1N7  CONST_03  H41  N1   C24  C23     0.00   0.0  0
 1N7  Var_01    C13  C12  C1   C2     58.50  30.0  1
 1N7  Var_02    C9   C8   C7   C6      8.91  30.0  1
 1N7  Var_03    C24  C23  C22  C20  -171.45  30.0  1
 1N7  Var_04    N1   C24  C23  C22  -132.70  30.0  1
 1N7  Var_05    C26  C25  N1   C24    85.10  30.0  3
 1N7  Var_06    C27  C26  C25  N1   -175.44  30.0  3
 1N7  Var_07    N2   C27  C26  C25  -171.79  30.0  3
 1N7  Var_08    C28  N2   C27  C26  -167.72  30.0  3
 1N7  Var_09    C31  C28  N2   C27   -48.40  30.0  3
 1N7  Var_10    O7   S1   C32  C31    48.64  30.0  3
 1N7  Var_11    H49  C29  N2   C27    67.67  30.0  3
 1N7  Var_12    H52  C30  N2   C27    55.74  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
 1N7  chir_01  C2   C15  C1   C19  positiv
 1N7  chir_02  C4   O4   C5   C3   positiv
 1N7  chir_03  C5   C4   C6   C9   negativ
 1N7  chir_04  C6   C7   C5   C18  positiv
 1N7  chir_05  C9   C5   C20  C8   negativ
 1N7  chir_06  C13  O2   C14  C12  negativ
 1N7  chir_07  C15  C14  C16  C2   negativ
 1N7  chir_08  C17  O3   C18  C16  negativ
 1N7  chir_09  C18  C6   C17  C19  positiv
 1N7  chir_10  C19  C3   C18  C2   negativ
 1N7  chir_11  C20  C9   C21  C22  positiv
 1N7  chir_12  C31  C28  C32  O5   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
 1N7  plan-1  C23  0.020
 1N7  plan-1  C24  0.020
 1N7  plan-1  N1   0.020
 1N7  plan-1  O1   0.020
 1N7  plan-1  H41  0.020
 1N7  plan-1  C25  0.020

