# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:17:51 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=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
 7H8  7H8  1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one  ligand  73  35  .  2022-07-23  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_7H8
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
 7H8  C1   C  CH3   0  -0.674  -3.6813  -4.5461   1.4480
 7H8  C2   C  CH1   0  -0.148  -3.3483  -3.3602   0.5691
 7H8  C3   C  CH2   0  -0.282  -1.9686  -2.7995   0.8366
 7H8  N4   N  NT    0  -0.433  -1.6767  -1.6457   0.0023
 7H8  C5   C  CH2   0  -0.435  -0.2841  -1.2829   0.1152
 7H8  C6   C  C     0   0.548   0.6152  -2.2244  -0.6642
 7H8  C10  C  CR5   0  -0.171   4.2708  -2.6560  -0.7433
 7H8  C11  C  CH3   0  -0.643   4.6659  -3.6839   0.3226
 7H8  C12  C  CH3   0  -0.645   5.3126  -2.6165  -1.8539
 7H8  C13  C  CR56  0   0.184   4.0696  -1.3185  -0.0834
 7H8  C15  C  CR16  0  -0.178   4.6896   0.5988   0.9430
 7H8  C16  C  CR6   0   0.064   3.3754   0.9857   1.1419
 7H8  C19  C  CR16  0  -0.283   2.6264   3.6285  -0.2741
 7H8  C21  C  CR16  0  -0.268   0.5480   4.7751  -0.6708
 7H8  C22  C  CR16  0  -0.240   0.0758   4.3234   0.5522
 7H8  C23  C  CR16  0  -0.324   0.8754   3.5191   1.3576
 7H8  C24  C  CR16  0  -0.228   2.3529   0.1485   0.6879
 7H8  C25  C  CR56  0   0.366   2.7065  -1.0299   0.0572
 7H8  C26  C  CH1   0  -0.082  -2.6071  -0.5586   0.2941
 7H8  C27  C  CH2   0  -0.326  -2.3505   0.6716  -0.5917
 7H8  C31  C  CH2   0  -0.581  -5.0756   3.1821  -0.7903
 7H8  O7   O  O     0  -0.459   0.1738  -3.1074  -1.3742
 7H8  N8   N  NR5   0  -0.606   1.9607  -2.0496  -0.5412
 7H8  C9   C  CH2   0  -0.261   2.8612  -2.9419  -1.2896
 7H8  N14  N  N     0  -0.398   5.0349  -0.5428   0.3422
 7H8  C18  C  CR6   0   0.127   2.1593   3.1656   0.9556
 7H8  C20  C  CR16  0  -0.241   1.8294   4.4247  -1.0819
 7H8  N28  N  NR5   0  -0.470  -3.3315   1.7065  -0.4206
 7H8  C29  C  CH2   0  -0.271  -3.3924   2.5153   0.7835
 7H8  C30  C  CH2   0  -0.477  -4.2125   3.7280   0.3430
 7H8  C32  C  CR5   0   0.535  -4.2706   2.0250  -1.3404
 7H8  O33  O  O     0  -0.489  -4.4370   1.4575  -2.4063
 7H8  C34  C  CH2   0  -0.302  -4.0226  -1.0413   0.0163
 7H8  N35  N  NT2   1  -0.654  -4.3358  -2.2619   0.7979
 7H8  H37  H  HCH3  0   0.264  -4.6863  -4.9182   1.2500
 7H8  H38  H  HCH3  0   0.268  -2.9818  -5.3538   1.2392
 7H8  H36  H  HCH3  0   0.247  -3.6033  -4.2964   2.5069
 7H8  H39  H  HCH1  0   0.308  -3.4441  -3.6228  -0.4852
 7H8  H41  H  HCH2  0   0.231  -1.8728  -2.5608   1.9099
 7H8  H40  H  HCH2  0   0.286  -1.2555  -3.5947   0.6273
 7H8  H43  H  HCH2  0   0.286  -0.1265  -0.2932  -0.3112
 7H8  H42  H  HCH2  0   0.269   0.0531  -1.2271   1.1620
 7H8  H46  H  HCH3  0   0.239   4.7821  -4.6718  -0.1270
 7H8  H47  H  HCH3  0   0.238   5.6143  -3.4097   0.7861
 7H8  H48  H  HCH3  0   0.237   3.9143  -3.7584   1.1106
 7H8  H51  H  HCH3  0   0.234   5.0683  -1.8639  -2.6049
 7H8  H49  H  HCH3  0   0.237   6.2985  -2.3851  -1.4510
 7H8  H50  H  HCH3  0   0.238   5.3724  -3.5847  -2.3539
 7H8  H52  H  HCR6  0   0.256   5.5016   1.2352   1.2785
 7H8  H57  H  HCR6  0   0.256  -0.0743   5.3992  -1.2988
 7H8  H58  H  HCR6  0   0.251  -0.9146   4.6063   0.8861
 7H8  H59  H  HCR6  0   0.253   0.4977   3.1691   2.3115
 7H8  H60  H  HCR6  0   0.258   1.3334   0.4652   0.8411
 7H8  H61  H  HCH1  0   0.249  -2.5384  -0.2547   1.3540
 7H8  H62  H  HCH2  0   0.258  -1.3772   1.1082  -0.3610
 7H8  H63  H  HCH2  0   0.280  -2.3348   0.3659  -1.6387
 7H8  H68  H  HCH2  0   0.276  -6.0305   2.7922  -0.4255
 7H8  H69  H  HCH2  0   0.278  -5.2972   3.9090  -1.5706
 7H8  H45  H  HCH2  0   0.263   2.7924  -2.7107  -2.3558
 7H8  H44  H  HCH2  0   0.264   2.5676  -3.9807  -1.1503
 7H8  H56  H  HCR6  0   0.255   2.2077   4.7763  -2.0331
 7H8  H65  H  HCH2  0   0.247  -3.8798   1.9726   1.5993
 7H8  H64  H  HCH2  0   0.248  -2.3872   2.7783   1.1176
 7H8  H66  H  HCH2  0   0.249  -3.5483   4.5057  -0.0372
 7H8  H67  H  HCH2  0   0.261  -4.7891   4.1530   1.1616
 7H8  H70  H  HCH2  0   0.307  -4.7594  -0.2926   0.2953
 7H8  H71  H  HCH2  0   0.302  -4.1486  -1.2913  -1.0363
 7H8  H73  H  HNT2  0   0.479  -5.2756  -2.5812   0.5579
 7H8  H72  H  HNT2  0   0.461  -4.3739  -2.0322   1.7937
 7H8  C17  C  CH2   0  -0.586   3.0327   2.2878   1.8169
 7H8  H55  H  HCR6  0   0.248   3.6251   3.3630  -0.6019
 7H8  H54  H  HCH2  0   0.274   2.5229   2.0838   2.7617
 7H8  H53  H  HCH2  0   0.273   3.9565   2.8131   2.0716

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
 7H8  C22  C23  aromatic  1.391  0.020  1.391
 7H8  C22  C21  aromatic  1.387  0.020  1.387
 7H8  C23  C18  aromatic  1.391  0.020  1.391
 7H8  N14  C15  aromatic  1.335  0.020  1.335
 7H8  N14  C13  aromatic  1.309  0.020  1.309
 7H8  C15  C16  aromatic  1.384  0.020  1.384
 7H8  C21  C20  aromatic  1.391  0.020  1.391
 7H8  C11  C10  single    1.533  0.020  1.533
 7H8  C12  C10  single    1.523  0.020  1.523
 7H8  C13  C10  single    1.505  0.020  1.505
 7H8  C13  C25  aromatic  1.400  0.020  1.400
 7H8  C10  C9   single    1.538  0.020  1.538
 7H8  C18  C17  single    1.508  0.020  1.508
 7H8  C18  C19  aromatic  1.394  0.020  1.394
 7H8  C16  C17  single    1.506  0.020  1.506
 7H8  C16  C24  aromatic  1.397  0.020  1.397
 7H8  C20  C19  aromatic  1.386  0.020  1.386
 7H8  C25  C24  aromatic  1.383  0.020  1.383
 7H8  C25  N8   single    1.398  0.020  1.398
 7H8  C9   N8   single    1.472  0.020  1.472
 7H8  N8   C6   single    1.362  0.020  1.362
 7H8  C31  C30  single    1.525  0.020  1.525
 7H8  C31  C32  single    1.513  0.020  1.513
 7H8  C30  C29  single    1.529  0.020  1.529
 7H8  C6   O7   double    1.216  0.020  1.216
 7H8  C6   C5   single    1.517  0.020  1.517
 7H8  O33  C32  double    1.219  0.020  1.219
 7H8  C32  N28  single    1.353  0.020  1.353
 7H8  C5   N4   single    1.444  0.020  1.444
 7H8  C29  N28  single    1.452  0.020  1.452
 7H8  N28  C27  single    1.436  0.020  1.436
 7H8  N4   C3   single    1.453  0.020  1.453
 7H8  N4   C26  single    1.460  0.020  1.460
 7H8  C27  C26  single    1.537  0.020  1.537
 7H8  C3   C2   single    1.513  0.020  1.513
 7H8  C26  C34  single    1.521  0.020  1.521
 7H8  C2   C1   single    1.513  0.020  1.513
 7H8  C2   N35  single    1.495  0.020  1.495
 7H8  C34  N35  single    1.483  0.020  1.483
 7H8  C1   H37  single    0.970  0.020  1.090
 7H8  C1   H38  single    0.970  0.020  1.090
 7H8  C1   H36  single    0.970  0.020  1.090
 7H8  C2   H39  single    0.970  0.020  1.090
 7H8  C3   H41  single    0.970  0.020  1.090
 7H8  C3   H40  single    0.970  0.020  1.090
 7H8  C5   H43  single    0.970  0.020  1.090
 7H8  C5   H42  single    0.970  0.020  1.090
 7H8  C11  H46  single    0.970  0.020  1.090
 7H8  C11  H47  single    0.970  0.020  1.090
 7H8  C11  H48  single    0.970  0.020  1.090
 7H8  C12  H51  single    0.970  0.020  1.090
 7H8  C12  H49  single    0.970  0.020  1.090
 7H8  C12  H50  single    0.970  0.020  1.090
 7H8  C15  H52  single    0.930  0.020  1.080
 7H8  C19  H55  single    0.930  0.020  1.080
 7H8  C21  H57  single    0.930  0.020  1.080
 7H8  C22  H58  single    0.930  0.020  1.080
 7H8  C23  H59  single    0.930  0.020  1.080
 7H8  C24  H60  single    0.930  0.020  1.080
 7H8  C26  H61  single    0.970  0.020  1.090
 7H8  C27  H62  single    0.970  0.020  1.090
 7H8  C27  H63  single    0.970  0.020  1.090
 7H8  C31  H68  single    0.970  0.020  1.090
 7H8  C31  H69  single    0.970  0.020  1.090
 7H8  C9   H45  single    0.970  0.020  1.090
 7H8  C9   H44  single    0.970  0.020  1.090
 7H8  C17  H54  single    0.970  0.020  1.090
 7H8  C17  H53  single    0.970  0.020  1.090
 7H8  C20  H56  single    0.930  0.020  1.080
 7H8  C29  H65  single    0.970  0.020  1.090
 7H8  C29  H64  single    0.970  0.020  1.090
 7H8  C30  H66  single    0.970  0.020  1.090
 7H8  C30  H67  single    0.970  0.020  1.090
 7H8  C34  H70  single    0.970  0.020  1.090
 7H8  C34  H71  single    0.970  0.020  1.090
 7H8  N35  H73  single    0.890  0.020  1.040
 7H8  N35  H72  single    0.890  0.020  1.040

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
 7H8  H36  C1   H38  108.06  3.000
 7H8  H36  C1   H37  108.69  3.000
 7H8  H38  C1   H37  107.72  3.000
 7H8  H36  C1   C2   111.63  3.000
 7H8  H38  C1   C2   109.19  3.000
 7H8  H37  C1   C2   111.41  3.000
 7H8  H39  C2   N35  105.48  3.000
 7H8  H39  C2   C3   109.88  3.000
 7H8  N35  C2   C3   107.65  3.000
 7H8  H39  C2   C1   110.69  3.000
 7H8  N35  C2   C1   109.97  3.000
 7H8  C3   C2   C1   112.86  3.000
 7H8  H40  C3   H41  106.75  3.000
 7H8  H40  C3   N4   109.76  3.000
 7H8  H41  C3   N4   111.66  3.000
 7H8  H40  C3   C2   107.02  3.000
 7H8  H41  C3   C2   109.34  3.000
 7H8  N4   C3   C2   112.07  3.000
 7H8  C26  N4   C5   114.33  3.000
 7H8  C26  N4   C3   110.39  3.000
 7H8  C5   N4   C3   110.38  3.000
 7H8  H42  C5   H43  106.37  3.000
 7H8  H42  C5   C6   109.76  3.000
 7H8  H43  C5   C6   106.08  3.000
 7H8  H42  C5   N4   112.49  3.000
 7H8  H43  C5   N4   109.72  3.000
 7H8  C6   C5   N4   112.06  3.000
 7H8  N8   C6   O7   120.29  3.000
 7H8  O7   C6   C5   122.36  3.000
 7H8  N8   C6   C5   117.35  3.000
 7H8  C9   C10  C13  101.44  3.000
 7H8  C9   C10  C12  111.87  3.000
 7H8  C13  C10  C12  112.83  3.000
 7H8  C9   C10  C11  111.01  3.000
 7H8  C13  C10  C11  109.00  3.000
 7H8  C12  C10  C11  110.37  3.000
 7H8  H48  C11  H47  108.00  3.000
 7H8  H48  C11  H46  107.99  3.000
 7H8  H47  C11  H46  108.06  3.000
 7H8  H48  C11  C10  111.74  3.000
 7H8  H47  C11  C10  110.56  3.000
 7H8  H46  C11  C10  110.36  3.000
 7H8  H50  C12  H49  107.94  3.000
 7H8  H50  C12  H51  108.00  3.000
 7H8  H49  C12  H51  108.09  3.000
 7H8  H50  C12  C10  110.40  3.000
 7H8  H49  C12  C10  110.77  3.000
 7H8  H51  C12  C10  111.51  3.000
 7H8  N14  C13  C25  124.25  3.000
 7H8  C25  C13  C10  110.93  3.000
 7H8  N14  C13  C10  124.79  3.000
 7H8  H52  C15  N14  116.56  3.000
 7H8  H52  C15  C16  120.15  3.000
 7H8  N14  C15  C16  123.30  3.000
 7H8  C17  C16  C24  119.81  3.000
 7H8  C24  C16  C15  118.73  3.000
 7H8  C17  C16  C15  121.46  3.000
 7H8  H55  C19  C20  119.61  3.000
 7H8  H55  C19  C18  119.60  3.000
 7H8  C20  C19  C18  120.80  3.000
 7H8  H57  C21  C20  120.24  3.000
 7H8  H57  C21  C22  120.26  3.000
 7H8  C20  C21  C22  119.51  3.000
 7H8  H58  C22  C23  119.89  3.000
 7H8  H58  C22  C21  119.89  3.000
 7H8  C23  C22  C21  120.21  3.000
 7H8  H59  C23  C18  119.59  3.000
 7H8  H59  C23  C22  119.73  3.000
 7H8  C18  C23  C22  120.68  3.000
 7H8  H60  C24  C25  123.84  3.000
 7H8  H60  C24  C16  118.01  3.000
 7H8  C25  C24  C16  118.15  3.000
 7H8  N8   C25  C24  132.89  3.000
 7H8  N8   C25  C13  109.03  3.000
 7H8  C24  C25  C13  118.06  3.000
 7H8  H61  C26  C34  108.68  3.000
 7H8  H61  C26  C27  108.80  3.000
 7H8  C34  C26  C27  107.70  3.000
 7H8  H61  C26  N4   110.91  3.000
 7H8  C34  C26  N4   108.68  3.000
 7H8  C27  C26  N4   111.97  3.000
 7H8  H63  C27  H62  107.59  3.000
 7H8  H63  C27  N28  109.03  3.000
 7H8  H62  C27  N28  107.20  3.000
 7H8  H63  C27  C26  109.34  3.000
 7H8  H62  C27  C26  110.31  3.000
 7H8  N28  C27  C26  113.20  3.000
 7H8  H69  C31  H68  107.41  3.000
 7H8  H69  C31  C32  110.99  3.000
 7H8  H68  C31  C32  108.24  3.000
 7H8  H69  C31  C30  114.11  3.000
 7H8  H68  C31  C30  111.94  3.000
 7H8  C32  C31  C30  104.05  3.000
 7H8  C9   N8   C25  109.47  3.000
 7H8  C9   N8   C6   118.72  3.000
 7H8  C25  N8   C6   131.24  3.000
 7H8  H44  C9   H45  108.04  3.000
 7H8  H44  C9   N8   110.39  3.000
 7H8  H45  C9   N8   109.22  3.000
 7H8  H44  C9   C10  112.27  3.000
 7H8  H45  C9   C10  111.39  3.000
 7H8  N8   C9   C10  105.51  3.000
 7H8  C15  N14  C13  117.52  3.000
 7H8  C17  C18  C23  121.15  3.000
 7H8  C17  C18  C19  120.19  3.000
 7H8  C23  C18  C19  118.66  3.000
 7H8  H56  C20  C21  120.01  3.000
 7H8  H56  C20  C19  119.85  3.000
 7H8  C21  C20  C19  120.15  3.000
 7H8  C32  N28  C29  113.81  3.000
 7H8  C29  N28  C27  121.93  3.000
 7H8  C32  N28  C27  124.26  3.000
 7H8  H64  C29  H65  107.55  3.000
 7H8  H64  C29  C30  113.02  3.000
 7H8  H65  C29  C30  111.67  3.000
 7H8  H64  C29  N28  110.45  3.000
 7H8  H65  C29  N28  111.14  3.000
 7H8  C30  C29  N28  103.03  3.000
 7H8  H67  C30  H66  107.84  3.000
 7H8  H67  C30  C29  112.17  3.000
 7H8  H66  C30  C29  109.83  3.000
 7H8  H67  C30  C31  113.51  3.000
 7H8  H66  C30  C31  109.92  3.000
 7H8  C29  C30  C31  103.51  3.000
 7H8  O33  C32  N28  125.43  3.000
 7H8  N28  C32  C31  107.59  3.000
 7H8  O33  C32  C31  126.97  3.000
 7H8  H71  C34  H70  109.13  3.000
 7H8  H71  C34  N35  107.21  3.000
 7H8  H70  C34  N35  106.77  3.000
 7H8  H71  C34  C26  110.91  3.000
 7H8  H70  C34  C26  111.44  3.000
 7H8  N35  C34  C26  111.19  3.000
 7H8  H72  N35  H73  105.36  3.000
 7H8  H72  N35  C34  109.64  3.000
 7H8  H73  N35  C34  109.14  3.000
 7H8  H72  N35  C2   109.80  3.000
 7H8  H73  N35  C2   110.02  3.000
 7H8  C34  N35  C2   112.62  3.000
 7H8  H53  C17  H54  106.42  3.000
 7H8  H53  C17  C18  110.04  3.000
 7H8  H54  C17  C18  109.40  3.000
 7H8  H53  C17  C16  109.13  3.000
 7H8  H54  C17  C16  109.41  3.000
 7H8  C18  C17  C16  112.27  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
 7H8  CONST_01  C16  C15  N14  C13     0.00   0.0  0
 7H8  CONST_02  C16  C24  C25  C13     0.00   0.0  0
 7H8  CONST_03  C25  C13  N14  C15     0.00   0.0  0
 7H8  CONST_04  C25  C24  C16  C15     0.00   0.0  0
 7H8  CONST_05  C22  C23  C18  C19     0.00   0.0  0
 7H8  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 7H8  CONST_07  C18  C23  C22  C21     0.00   0.0  0
 7H8  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 7H8  CONST_09  C20  C21  C22  C23     0.00   0.0  0
 7H8  CONST_10  C20  C19  C18  C23     0.00   0.0  0
 7H8  CONST_11  N14  C15  C16  C24     0.00   0.0  0
 7H8  CONST_12  N14  C13  C25  C24     0.00   0.0  0
 7H8  CONST_13  C29  N28  C32  C31     0.00   0.0  0
 7H8  CONST_14  C17  C18  C23  C22   180.00   0.0  0
 7H8  CONST_15  C17  C16  C24  C25   180.00   0.0  0
 7H8  CONST_16  C17  C16  C15  N14   180.00   0.0  0
 7H8  CONST_17  C20  C19  C18  C17   180.00   0.0  0
 7H8  CONST_18  C31  C32  N28  C27   180.00   0.0  0
 7H8  CONST_19  O33  C32  N28  C29   180.00   0.0  0
 7H8  CONST_20  H52  C15  N14  C13   180.00   0.0  0
 7H8  CONST_21  H60  C24  C25  C13   180.00   0.0  0
 7H8  CONST_22  H59  C23  C18  C19   180.00   0.0  0
 7H8  CONST_23  H57  C21  C20  C19   180.00   0.0  0
 7H8  CONST_24  H55  C19  C20  C21   180.00   0.0  0
 7H8  CONST_25  H56  C20  C21  C22   180.00   0.0  0
 7H8  CONST_26  H58  C22  C23  C18   180.00   0.0  0
 7H8  CONST_27  C25  N8   C6   C5      0.00   0.0  0
 7H8  CONST_28  C9   N8   C6   C5    180.00   0.0  0
 7H8  CONST_29  O7   C6   N8   C25   180.00   0.0  0
 7H8  CONST_30  C9   N8   C6   O7      0.00   0.0  0
 7H8  CONST_31  O33  C32  N28  C27     0.00   0.0  0
 7H8  Var_01    C26  N4   C3   C2     62.53  30.0  1
 7H8  Var_02    C26  C34  N35  C2    -55.06  30.0  1
 7H8  Var_03    C25  N8   C9   C10    17.70  30.0  1
 7H8  Var_04    N8   C9   C10  C13   -18.36  30.0  1
 7H8  Var_05    C9   N8   C25  C13    -9.10  30.0  1
 7H8  Var_06    C9   C10  C13  C25    13.88  30.0  1
 7H8  Var_07    N28  C29  C30  C31    26.95  30.0  1
 7H8  Var_08    C30  C31  C32  N28    16.40  30.0  1
 7H8  Var_09    C32  C31  C30  C29   -26.53  30.0  1
 7H8  Var_10    C32  N28  C29  C30   -18.31  30.0  1
 7H8  Var_11    C18  C17  C16  C15   123.22  30.0  2
 7H8  Var_12    C23  C18  C17  C16   117.29  30.0  3
 7H8  Var_13    C6   C5   N4   C3     76.04  30.0  2
 7H8  Var_14    N8   C6   C5   N4   -174.60  30.0  1
 7H8  Var_15    H46  C11  C10  C13   177.94  30.0  3
 7H8  Var_16    H51  C12  C10  C13   -55.68  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
 7H8  chir_01  C2   C3  C1   N35  negativ
 7H8  chir_02  C26  N4  C34  C27  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
 7H8  plan-1  C10  0.020
 7H8  plan-1  C13  0.020
 7H8  plan-1  C15  0.020
 7H8  plan-1  C16  0.020
 7H8  plan-1  C24  0.020
 7H8  plan-1  C25  0.020
 7H8  plan-1  N8   0.020
 7H8  plan-1  N14  0.020
 7H8  plan-1  H52  0.020
 7H8  plan-1  H60  0.020
 7H8  plan-1  C17  0.020
 7H8  plan-2  C19  0.020
 7H8  plan-2  C21  0.020
 7H8  plan-2  C22  0.020
 7H8  plan-2  C23  0.020
 7H8  plan-2  C18  0.020
 7H8  plan-2  C20  0.020
 7H8  plan-2  H57  0.020
 7H8  plan-2  H58  0.020
 7H8  plan-2  H59  0.020
 7H8  plan-2  H56  0.020
 7H8  plan-2  C17  0.020
 7H8  plan-2  H55  0.020
 7H8  plan-3  C5   0.020
 7H8  plan-3  C6   0.020
 7H8  plan-3  C25  0.020
 7H8  plan-3  O7   0.020
 7H8  plan-3  N8   0.020
 7H8  plan-3  C9   0.020
 7H8  plan-4  C27  0.020
 7H8  plan-4  C31  0.020
 7H8  plan-4  N28  0.020
 7H8  plan-4  C29  0.020
 7H8  plan-4  C32  0.020
 7H8  plan-4  O33  0.020

