# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:36:11 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5
#
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
 7HT  7HT  1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone  ligand  72  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_7HT
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
 7HT  C1   C  CH3   0  -0.674  -6.2171   1.4481  -2.0332
 7HT  C2   C  CH1   0  -0.145  -4.8781   1.8237  -1.4364
 7HT  C3   C  CH2   0  -0.266  -3.9278   0.6477  -1.3252
 7HT  N4   N  NT    0  -0.429  -2.6769   1.0479  -0.7129
 7HT  C5   C  CH2   0  -0.458  -1.5650   0.1803  -0.9856
 7HT  C6   C  C     0   0.556  -1.6169  -1.1908  -0.3230
 7HT  C10  C  CR5   0  -0.184   0.8112  -3.9393   0.1483
 7HT  C11  C  CH3   0  -0.652   1.3983  -4.4814   1.4475
 7HT  C12  C  CH3   0  -0.637   0.6857  -5.0680  -0.8810
 7HT  C13  C  CR56  0  -0.013   1.6101  -2.8125  -0.4496
 7HT  C14  C  CR16  0  -0.142   2.9494  -2.7427  -0.7437
 7HT  C16  C  CR6   0   0.252   2.7144  -0.6957  -1.7173
 7HT  C19  C  CR16  0  -0.322   2.4113   2.7089  -1.4836
 7HT  C21  C  CR16  0  -0.269   3.2026   3.7033   0.5616
 7HT  C22  C  CR16  0  -0.238   4.1201   2.6682   0.6976
 7HT  C23  C  CR16  0  -0.288   4.1787   1.6592  -0.2527
 7HT  C24  C  CR16  0  -0.362   1.3356  -0.6849  -1.5003
 7HT  C25  C  CR56  0   0.519   0.7840  -1.7432  -0.7998
 7HT  C26  C  CH1   0  -0.088  -2.8499   1.5340   0.6476
 7HT  C27  C  CH2   0  -0.313  -1.5651   2.0604   1.2905
 7HT  C31  C  CH3   0  -0.747   2.5094  -0.6586   2.3656
 7HT  O7   O  O     0  -0.455  -2.6310  -1.5939   0.2141
 7HT  N8   N  NR5   0  -0.612  -0.5087  -1.9899  -0.3530
 7HT  C9   C  CH2   0  -0.259  -0.5554  -3.2635   0.3843
 7HT  N15  N  N     0  -0.436   3.5085  -1.6891  -1.3464
 7HT  C18  C  CR6   0   0.129   3.3250   1.6665  -1.3539
 7HT  C20  C  CR16  0  -0.250   2.3494   3.7222  -0.5332
 7HT  N28  N  NR5   0  -0.285  -0.6701   1.0378   1.7826
 7HT  C29  C  CR15  0   0.014   0.6542   0.9233   1.5378
 7HT  C30  C  CR5   0  -0.154   1.1166  -0.1346   2.2846
 7HT  C32  C  CR15  0  -0.072  -0.0340  -0.5877   2.9587
 7HT  N33  N  N     0  -0.280  -1.0989   0.1314   2.6529
 7HT  C34  C  CH2   0  -0.304  -3.8027   2.7228   0.6126
 7HT  N35  N  NT2   1  -0.657  -5.0778   2.3644  -0.0555
 7HT  H37  H  HCH3  0   0.263  -6.8915   2.3032  -2.0645
 7HT  H38  H  HCH3  0   0.267  -6.0736   1.0999  -3.0546
 7HT  H36  H  HCH3  0   0.246  -6.6946   0.6479  -1.4662
 7HT  H39  H  HCH1  0   0.304  -4.4116   2.6308  -2.0030
 7HT  H41  H  HCH2  0   0.235  -4.4338  -0.1659  -0.7883
 7HT  H40  H  HCH2  0   0.277  -3.7269   0.2894  -2.3360
 7HT  H43  H  HCH2  0   0.311  -1.4997   0.0345  -2.0692
 7HT  H42  H  HCH2  0   0.266  -0.6460   0.6903  -0.7110
 7HT  H46  H  HCH3  0   0.242   0.7645  -5.2726   1.8513
 7HT  H47  H  HCH3  0   0.238   2.3907  -4.9041   1.2857
 7HT  H48  H  HCH3  0   0.235   1.4836  -3.7026   2.2061
 7HT  H51  H  HCH3  0   0.236   0.2256  -4.7148  -1.8052
 7HT  H49  H  HCH3  0   0.236   1.6662  -5.4773  -1.1293
 7HT  H50  H  HCH3  0   0.236   0.0707  -5.8801  -0.4880
 7HT  H52  H  HCR6  0   0.258   3.6163  -3.5581  -0.4816
 7HT  H57  H  HCR6  0   0.257   3.1538   4.4889   1.3043
 7HT  H58  H  HCR6  0   0.256   4.7905   2.6458   1.5471
 7HT  H59  H  HCR6  0   0.252   4.8937   0.8527  -0.1359
 7HT  H60  H  HCR6  0   0.265   0.7706   0.1517  -1.8771
 7HT  H61  H  HCH1  0   0.265  -3.2785   0.7683   1.3103
 7HT  H63  H  HCH2  0   0.274  -1.0123   2.6776   0.5804
 7HT  H62  H  HCH2  0   0.288  -1.8388   2.7069   2.1272
 7HT  H65  H  HCH3  0   0.242   2.9679  -0.4363   3.3310
 7HT  H66  H  HCH3  0   0.240   2.5394  -1.7399   2.2327
 7HT  H67  H  HCH3  0   0.251   3.1380  -0.2185   1.5929
 7HT  H45  H  HCH2  0   0.265  -1.3813  -3.8778   0.0273
 7HT  H44  H  HCH2  0   0.261  -0.7261  -3.0559   1.4429
 7HT  H56  H  HCR6  0   0.256   1.6316   4.5243  -0.6495
 7HT  H64  H  HCR5  0   0.295   1.1758   1.5857   0.8628
 7HT  H68  H  HCR5  0   0.255  -0.1134  -1.4113   3.6537
 7HT  H69  H  HCH2  0   0.312  -4.0491   3.0568   1.6174
 7HT  H70  H  HCH2  0   0.299  -3.3759   3.5535   0.0513
 7HT  H72  H  HNT2  0   0.479  -5.6809   3.1876  -0.0864
 7HT  H71  H  HNT2  0   0.461  -5.5833   1.6802   0.5132
 7HT  C17  C  CH2   0  -0.604   3.3501   0.5227  -2.3384
 7HT  H55  H  HCR6  0   0.253   1.7413   2.7304  -2.3355
 7HT  H54  H  HCH2  0   0.272   4.3753   0.2816  -2.6215
 7HT  H53  H  HCH2  0   0.273   2.8139   0.8044  -3.2469

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
 7HT  C22  C23  aromatic  1.387  0.020  1.387
 7HT  C22  C21  aromatic  1.390  0.020  1.390
 7HT  C23  C18  aromatic  1.393  0.020  1.393
 7HT  C14  N15  aromatic  1.336  0.020  1.336
 7HT  C14  C13  aromatic  1.373  0.020  1.373
 7HT  N15  C16  aromatic  1.325  0.020  1.325
 7HT  C12  C10  single    1.533  0.020  1.533
 7HT  C11  C10  single    1.525  0.020  1.525
 7HT  C21  C20  aromatic  1.388  0.020  1.388
 7HT  C13  C10  single    1.505  0.020  1.505
 7HT  C13  C25  aromatic  1.396  0.020  1.396
 7HT  C10  C9   single    1.543  0.020  1.543
 7HT  C18  C17  single    1.509  0.020  1.509
 7HT  C18  C19  aromatic  1.392  0.020  1.392
 7HT  C16  C17  single    1.508  0.020  1.508
 7HT  C16  C24  aromatic  1.396  0.020  1.396
 7HT  C20  C19  aromatic  1.391  0.020  1.391
 7HT  C25  C24  aromatic  1.384  0.020  1.384
 7HT  C25  N8   single    1.390  0.020  1.390
 7HT  C9   N8   single    1.472  0.020  1.472
 7HT  N8   C6   single    1.367  0.020  1.367
 7HT  C31  C30  single    1.490  0.020  1.490
 7HT  C32  C30  aromatic  1.408  0.020  1.408
 7HT  C32  N33  aromatic  1.321  0.020  1.321
 7HT  C30  C29  aromatic  1.375  0.020  1.375
 7HT  C6   O7   double    1.216  0.020  1.216
 7HT  C6   C5   single    1.524  0.020  1.524
 7HT  N33  N28  aromatic  1.328  0.020  1.328
 7HT  C5   N4   single    1.436  0.020  1.436
 7HT  C29  N28  aromatic  1.352  0.020  1.352
 7HT  N28  C27  single    1.445  0.020  1.445
 7HT  N4   C3   single    1.449  0.020  1.449
 7HT  N4   C26  single    1.455  0.020  1.455
 7HT  C27  C26  single    1.530  0.020  1.530
 7HT  C3   C2   single    1.516  0.020  1.516
 7HT  C26  C34  single    1.524  0.020  1.524
 7HT  C2   C1   single    1.513  0.020  1.513
 7HT  C2   N35  single    1.496  0.020  1.496
 7HT  C34  N35  single    1.484  0.020  1.484
 7HT  C1   H37  single    0.970  0.020  1.090
 7HT  C1   H38  single    0.970  0.020  1.090
 7HT  C1   H36  single    0.970  0.020  1.090
 7HT  C2   H39  single    0.970  0.020  1.090
 7HT  C3   H41  single    0.970  0.020  1.090
 7HT  C3   H40  single    0.970  0.020  1.090
 7HT  C5   H43  single    0.970  0.020  1.090
 7HT  C5   H42  single    0.970  0.020  1.090
 7HT  C11  H46  single    0.970  0.020  1.090
 7HT  C11  H47  single    0.970  0.020  1.090
 7HT  C11  H48  single    0.970  0.020  1.090
 7HT  C12  H51  single    0.970  0.020  1.090
 7HT  C12  H49  single    0.970  0.020  1.090
 7HT  C12  H50  single    0.970  0.020  1.090
 7HT  C14  H52  single    0.930  0.020  1.080
 7HT  C19  H55  single    0.930  0.020  1.080
 7HT  C21  H57  single    0.930  0.020  1.080
 7HT  C22  H58  single    0.930  0.020  1.080
 7HT  C23  H59  single    0.930  0.020  1.080
 7HT  C24  H60  single    0.930  0.020  1.080
 7HT  C26  H61  single    0.970  0.020  1.090
 7HT  C27  H63  single    0.970  0.020  1.090
 7HT  C27  H62  single    0.970  0.020  1.090
 7HT  C31  H65  single    0.970  0.020  1.090
 7HT  C31  H66  single    0.970  0.020  1.090
 7HT  C31  H67  single    0.970  0.020  1.090
 7HT  C9   H45  single    0.970  0.020  1.090
 7HT  C9   H44  single    0.970  0.020  1.090
 7HT  C17  H54  single    0.970  0.020  1.090
 7HT  C17  H53  single    0.970  0.020  1.090
 7HT  C20  H56  single    0.930  0.020  1.080
 7HT  C29  H64  single    0.930  0.020  1.080
 7HT  C32  H68  single    0.930  0.020  1.080
 7HT  C34  H69  single    0.970  0.020  1.090
 7HT  C34  H70  single    0.970  0.020  1.090
 7HT  N35  H72  single    0.890  0.020  1.040
 7HT  N35  H71  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
 7HT  H36  C1   H38  108.11  3.000
 7HT  H36  C1   H37  108.65  3.000
 7HT  H38  C1   H37  107.79  3.000
 7HT  H36  C1   C2   111.37  3.000
 7HT  H38  C1   C2   109.44  3.000
 7HT  H37  C1   C2   111.36  3.000
 7HT  H39  C2   N35  105.61  3.000
 7HT  H39  C2   C3   110.12  3.000
 7HT  N35  C2   C3   107.24  3.000
 7HT  H39  C2   C1   110.93  3.000
 7HT  N35  C2   C1   109.60  3.000
 7HT  C3   C2   C1   113.02  3.000
 7HT  H40  C3   H41  107.13  3.000
 7HT  H40  C3   N4   108.85  3.000
 7HT  H41  C3   N4   113.31  3.000
 7HT  H40  C3   C2   107.59  3.000
 7HT  H41  C3   C2   108.77  3.000
 7HT  N4   C3   C2   110.97  3.000
 7HT  C26  N4   C5   118.12  3.000
 7HT  C26  N4   C3   112.63  3.000
 7HT  C5   N4   C3   114.91  3.000
 7HT  H42  C5   H43  105.20  3.000
 7HT  H42  C5   C6   109.96  3.000
 7HT  H43  C5   C6   108.21  3.000
 7HT  H42  C5   N4   108.86  3.000
 7HT  H43  C5   N4   108.32  3.000
 7HT  C6   C5   N4   115.76  3.000
 7HT  N8   C6   O7   119.48  3.000
 7HT  O7   C6   C5   121.24  3.000
 7HT  N8   C6   C5   119.27  3.000
 7HT  C9   C10  C13  101.72  3.000
 7HT  C9   C10  C12  110.66  3.000
 7HT  C13  C10  C12  109.15  3.000
 7HT  C9   C10  C11  111.49  3.000
 7HT  C13  C10  C11  113.58  3.000
 7HT  C12  C10  C11  109.99  3.000
 7HT  H48  C11  H47  107.99  3.000
 7HT  H48  C11  H46  107.81  3.000
 7HT  H47  C11  H46  107.60  3.000
 7HT  H48  C11  C10  111.65  3.000
 7HT  H47  C11  C10  111.20  3.000
 7HT  H46  C11  C10  110.44  3.000
 7HT  H50  C12  H49  108.00  3.000
 7HT  H50  C12  H51  107.94  3.000
 7HT  H49  C12  H51  107.92  3.000
 7HT  H50  C12  C10  110.62  3.000
 7HT  H49  C12  C10  110.83  3.000
 7HT  H51  C12  C10  111.41  3.000
 7HT  C25  C13  C14  118.99  3.000
 7HT  C25  C13  C10  111.04  3.000
 7HT  C14  C13  C10  129.86  3.000
 7HT  H52  C14  N15  116.36  3.000
 7HT  H52  C14  C13  120.62  3.000
 7HT  N15  C14  C13  123.01  3.000
 7HT  C17  C16  N15  117.93  3.000
 7HT  C17  C16  C24  118.31  3.000
 7HT  N15  C16  C24  123.67  3.000
 7HT  H55  C19  C20  119.68  3.000
 7HT  H55  C19  C18  119.58  3.000
 7HT  C20  C19  C18  120.74  3.000
 7HT  H57  C21  C20  120.24  3.000
 7HT  H57  C21  C22  120.22  3.000
 7HT  C20  C21  C22  119.54  3.000
 7HT  H58  C22  C23  119.76  3.000
 7HT  H58  C22  C21  120.07  3.000
 7HT  C23  C22  C21  120.17  3.000
 7HT  H59  C23  C18  119.54  3.000
 7HT  H59  C23  C22  119.68  3.000
 7HT  C18  C23  C22  120.77  3.000
 7HT  H60  C24  C25  124.18  3.000
 7HT  H60  C24  C16  118.00  3.000
 7HT  C25  C24  C16  117.82  3.000
 7HT  N8   C25  C24  132.01  3.000
 7HT  N8   C25  C13  109.50  3.000
 7HT  C24  C25  C13  118.48  3.000
 7HT  H61  C26  C34  108.26  3.000
 7HT  H61  C26  C27  108.28  3.000
 7HT  C34  C26  C27  105.44  3.000
 7HT  H61  C26  N4   112.16  3.000
 7HT  C34  C26  N4   108.27  3.000
 7HT  C27  C26  N4   114.08  3.000
 7HT  H62  C27  H63  106.89  3.000
 7HT  H62  C27  N28  108.25  3.000
 7HT  H63  C27  N28  107.95  3.000
 7HT  H62  C27  C26  108.37  3.000
 7HT  H63  C27  C26  110.28  3.000
 7HT  N28  C27  C26  114.81  3.000
 7HT  H67  C31  H66  107.37  3.000
 7HT  H67  C31  H65  107.63  3.000
 7HT  H66  C31  H65  107.36  3.000
 7HT  H67  C31  C30  111.02  3.000
 7HT  H66  C31  C30  111.58  3.000
 7HT  H65  C31  C30  111.66  3.000
 7HT  C9   N8   C25  110.12  3.000
 7HT  C9   N8   C6   117.97  3.000
 7HT  C25  N8   C6   131.11  3.000
 7HT  H44  C9   H45  107.84  3.000
 7HT  H44  C9   N8   109.02  3.000
 7HT  H45  C9   N8   110.34  3.000
 7HT  H44  C9   C10  111.72  3.000
 7HT  H45  C9   C10  111.99  3.000
 7HT  N8   C9   C10  105.91  3.000
 7HT  C16  N15  C14  117.82  3.000
 7HT  C17  C18  C23  120.09  3.000
 7HT  C17  C18  C19  121.17  3.000
 7HT  C23  C18  C19  118.66  3.000
 7HT  H56  C20  C21  120.16  3.000
 7HT  H56  C20  C19  119.73  3.000
 7HT  C21  C20  C19  120.11  3.000
 7HT  N33  N28  C29  112.17  3.000
 7HT  C29  N28  C27  127.23  3.000
 7HT  N33  N28  C27  120.41  3.000
 7HT  H64  C29  C30  130.46  3.000
 7HT  H64  C29  N28  122.31  3.000
 7HT  C30  C29  N28  107.24  3.000
 7HT  C32  C30  C29  103.46  3.000
 7HT  C29  C30  C31  127.90  3.000
 7HT  C32  C30  C31  128.63  3.000
 7HT  H68  C32  N33  120.30  3.000
 7HT  H68  C32  C30  127.82  3.000
 7HT  N33  C32  C30  111.88  3.000
 7HT  C32  N33  N28  105.25  3.000
 7HT  H70  C34  H69  109.31  3.000
 7HT  H70  C34  N35  106.79  3.000
 7HT  H69  C34  N35  107.20  3.000
 7HT  H70  C34  C26  111.21  3.000
 7HT  H69  C34  C26  111.11  3.000
 7HT  N35  C34  C26  111.06  3.000
 7HT  H71  N35  H72  105.32  3.000
 7HT  H71  N35  C34  109.62  3.000
 7HT  H72  N35  C34  109.06  3.000
 7HT  H71  N35  C2   109.71  3.000
 7HT  H72  N35  C2   110.01  3.000
 7HT  C34  N35  C2   112.84  3.000
 7HT  H53  C17  H54  107.62  3.000
 7HT  H53  C17  C18  109.82  3.000
 7HT  H54  C17  C18  110.64  3.000
 7HT  H53  C17  C16  110.12  3.000
 7HT  H54  C17  C16  108.95  3.000
 7HT  C18  C17  C16  109.67  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
 7HT  CONST_01  C16  N15  C14  C13     0.00   0.0  0
 7HT  CONST_02  C16  C24  C25  C13     0.00   0.0  0
 7HT  CONST_03  C24  C16  N15  C14     0.00   0.0  0
 7HT  CONST_04  C24  C25  C13  C14     0.00   0.0  0
 7HT  CONST_05  C22  C23  C18  C19     0.00   0.0  0
 7HT  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 7HT  CONST_07  C18  C23  C22  C21     0.00   0.0  0
 7HT  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 7HT  CONST_09  C20  C21  C22  C23     0.00   0.0  0
 7HT  CONST_10  C20  C19  C18  C23     0.00   0.0  0
 7HT  CONST_11  N15  C14  C13  C25     0.00   0.0  0
 7HT  CONST_12  N15  C16  C24  C25     0.00   0.0  0
 7HT  CONST_13  C30  C32  N33  N28     0.00   0.0  0
 7HT  CONST_14  C32  C30  C29  N28     0.00   0.0  0
 7HT  CONST_15  N33  C32  C30  C29     0.00   0.0  0
 7HT  CONST_16  C32  N33  N28  C29     0.00   0.0  0
 7HT  CONST_17  N33  N28  C29  C30     0.00   0.0  0
 7HT  CONST_18  C17  C16  N15  C14   180.00   0.0  0
 7HT  CONST_19  C17  C18  C23  C22   180.00   0.0  0
 7HT  CONST_20  C17  C16  C24  C25   180.00   0.0  0
 7HT  CONST_21  C32  N33  N28  C27   180.00   0.0  0
 7HT  CONST_22  C30  C29  N28  C27   180.00   0.0  0
 7HT  CONST_23  N33  C32  C30  C31   180.00   0.0  0
 7HT  CONST_24  N28  C29  C30  C31   180.00   0.0  0
 7HT  CONST_25  C20  C19  C18  C17   180.00   0.0  0
 7HT  CONST_26  H52  C14  C13  C10     0.00   0.0  0
 7HT  CONST_27  H60  C24  C25  C13   180.00   0.0  0
 7HT  CONST_28  H59  C23  C18  C19   180.00   0.0  0
 7HT  CONST_29  H57  C21  C20  C19   180.00   0.0  0
 7HT  CONST_30  H55  C19  C20  C21   180.00   0.0  0
 7HT  CONST_31  H56  C20  C21  C22   180.00   0.0  0
 7HT  CONST_32  H58  C22  C23  C18   180.00   0.0  0
 7HT  CONST_33  H68  C32  N33  N28   180.00   0.0  0
 7HT  CONST_34  H64  C29  C30  C32   180.00   0.0  0
 7HT  CONST_35  C25  N8   C6   C5      0.00   0.0  0
 7HT  CONST_36  C9   N8   C6   C5    180.00   0.0  0
 7HT  CONST_37  O7   C6   N8   C25   180.00   0.0  0
 7HT  CONST_38  C9   N8   C6   O7      0.00   0.0  0
 7HT  Var_01    C26  N4   C3   C2     62.14  30.0  1
 7HT  Var_02    C26  C34  N35  C2    -55.79  30.0  1
 7HT  Var_03    C25  N8   C9   C10    -9.83  30.0  1
 7HT  Var_04    N8   C9   C10  C13    12.59  30.0  1
 7HT  Var_05    C9   N8   C25  C13     2.37  30.0  1
 7HT  Var_06    C9   C10  C13  C14   172.09  30.0  1
 7HT  Var_07    C23  C18  C17  C16    72.86  30.0  3
 7HT  Var_08    C18  C17  C16  C24    70.01  30.0  2
 7HT  Var_09    N33  N28  C27  C26   -55.53  30.0  2
 7HT  Var_10    C6   C5   N4   C3    -70.16  30.0  2
 7HT  Var_11    N8   C6   C5   N4   -169.53  30.0  1
 7HT  Var_12    H51  C12  C10  C13   -57.34  30.0  3
 7HT  Var_13    H46  C11  C10  C13   178.26  30.0  3
 7HT  Var_14    H65  C31  C30  C29   108.95  30.0  2

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
 7HT  chir_01  C2   C3  C1   N35  negativ
 7HT  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
 7HT  plan-1  C27  0.020
 7HT  plan-1  C31  0.020
 7HT  plan-1  N28  0.020
 7HT  plan-1  C29  0.020
 7HT  plan-1  C30  0.020
 7HT  plan-1  C32  0.020
 7HT  plan-1  N33  0.020
 7HT  plan-1  H64  0.020
 7HT  plan-1  H68  0.020
 7HT  plan-2  C10  0.020
 7HT  plan-2  C13  0.020
 7HT  plan-2  C14  0.020
 7HT  plan-2  C16  0.020
 7HT  plan-2  C24  0.020
 7HT  plan-2  C25  0.020
 7HT  plan-2  N8   0.020
 7HT  plan-2  N15  0.020
 7HT  plan-2  H52  0.020
 7HT  plan-2  H60  0.020
 7HT  plan-2  C17  0.020
 7HT  plan-3  C19  0.020
 7HT  plan-3  C21  0.020
 7HT  plan-3  C22  0.020
 7HT  plan-3  C23  0.020
 7HT  plan-3  C18  0.020
 7HT  plan-3  C20  0.020
 7HT  plan-3  H57  0.020
 7HT  plan-3  H58  0.020
 7HT  plan-3  H59  0.020
 7HT  plan-3  H56  0.020
 7HT  plan-3  C17  0.020
 7HT  plan-3  H55  0.020
 7HT  plan-4  C5   0.020
 7HT  plan-4  C6   0.020
 7HT  plan-4  C25  0.020
 7HT  plan-4  O7   0.020
 7HT  plan-4  N8   0.020
 7HT  plan-4  C9   0.020

