# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:51:07 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1
#
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
 NC8  NC8  (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium  ligand  72  38  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NC8
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
 NC8  C1    C   CH2   0  -0.371   0.2685   2.6708   3.3345
 NC8  N1    N   NT2   1  -0.650  -0.9396   3.4031   2.8431
 NC8  O1    O   O     0  -0.478  -4.0572  -1.6860   1.8554
 NC8  BR1   BR  BR    0  -0.022   8.6947   2.4900  -1.3699
 NC8  C2    C   CH2   0  -0.297  -2.1674   2.5848   2.6557
 NC8  N2    N   NT    0  -0.468  -3.5476  -0.0690   0.3662
 NC8  O2    O   O2    0  -0.466   2.3683   0.6467   0.2598
 NC8  C3    C   CH1   0  -0.290  -2.0667   1.5423   1.5551
 NC8  N3    N   NH2   0  -0.859  -6.8387   4.5134  -2.6956
 NC8  O3    O   O     0  -0.438   2.7426  -0.9060  -1.2986
 NC8  C4    C   CH2   0  -0.283  -3.4737   0.9468   1.3964
 NC8  N4    N   NH2   0  -0.859  -4.8580  -7.6739   1.4811
 NC8  C5    C   CH2   0  -0.412  -3.2806   0.3913  -0.9894
 NC8  C6    C   CR6   0   0.093  -4.2171   1.4875  -1.4224
 NC8  C7    C   C     0   0.571  -3.8399  -1.3538   0.7016
 NC8  C8    C   CR6   0   0.157  -4.1425  -3.7686   0.0861
 NC8  C9    C   CH2   0  -0.544  -1.0219   0.4587   1.8396
 NC8  C10   C   C     0   0.112   0.3900   0.9111   1.5817
 NC8  C11   C   CH2   0  -0.210   1.0604   0.1467   0.4867
 NC8  C12   C   C     0   0.619   3.1151   0.0427  -0.6542
 NC8  C13   C   CR6   0  -0.086   4.4549   0.6641  -0.7954
 NC8  C14   C   C1    0  -0.314   0.9599   1.9115   2.2474
 NC8  C15   C   CR16  0  -0.247   5.3539   0.0888  -1.6899
 NC8  C16   C   CR16  0  -0.214   6.6178   0.6251  -1.8663
 NC8  C17   C   CR6   0  -0.107   6.9788   1.7501  -1.1378
 NC8  C18   C   CR16  0  -0.211   6.0986   2.3403  -0.2419
 NC8  C19   C   CR16  0  -0.266   4.8374   1.7922  -0.0731
 NC8  C20   C   CR16  0  -0.302  -3.7440   2.7471  -1.7683
 NC8  C21   C   CR16  0  -0.313  -4.6024   3.7577  -2.1739
 NC8  C22   C   CR6   0   0.295  -5.9815   3.5358  -2.2413
 NC8  C23   C   CR16  0  -0.312  -6.4618   2.2675  -1.8838
 NC8  C24   C   CR16  0  -0.279  -5.5919   1.2701  -1.4844
 NC8  C25   C   CR16  0  -0.305  -3.0950  -4.6516   0.3226
 NC8  C26   C   CR16  0  -0.312  -3.3179  -5.9333   0.8010
 NC8  C27   C   CR6   0   0.284  -4.6172  -6.3807   1.0614
 NC8  C28   C   CR16  0  -0.314  -5.6748  -5.4940   0.8242
 NC8  C29   C   CR16  0  -0.297  -5.4337  -4.2171   0.3471
 NC8  C30   C   CH2   0  -0.734  -3.8852  -2.3825  -0.4229
 NC8  H11   H   HCH2  0   0.317   0.9289   3.4256   3.7520
 NC8  H21   H   HCH2  0   0.307  -0.0683   2.0361   4.1558
 NC8  H1N1  H   HNT2  0   0.481  -1.1626   4.1387   3.5149
 NC8  H2N1  H   HNT2  0   0.466  -0.7106   3.8948   1.9777
 NC8  H12   H   HCH2  0   0.296  -2.3783   2.1232   3.6205
 NC8  H22   H   HCH2  0   0.308  -2.9664   3.2934   2.4407
 NC8  H3    H   HCH1  0   0.266  -1.7988   2.0542   0.6237
 NC8  H1N3  H   HNH2  0   0.379  -6.5155   5.4624  -2.5978
 NC8  H2N3  H   HNH2  0   0.379  -7.8024   4.4164  -2.4191
 NC8  H14   H   HCH2  0   0.268  -4.1735   1.7511   1.1526
 NC8  H24   H   HCH2  0   0.275  -3.7993   0.5104   2.3380
 NC8  H1N4  H   HNH2  0   0.376  -4.0805  -8.1382   1.9231
 NC8  H2N4  H   HNH2  0   0.377  -5.7101  -7.8073   2.0024
 NC8  H15   H   HCH2  0   0.260  -2.2466   0.7455  -1.0603
 NC8  H25   H   HCH2  0   0.297  -3.3464  -0.4471  -1.6774
 NC8  H19   H   HCH2  0   0.281  -1.1257   0.1051   2.8710
 NC8  H29   H   HCH2  0   0.274  -1.2367  -0.4081   1.2106
 NC8  H111  H   HCH2  0   0.259   0.4600   0.2197  -0.4276
 NC8  H211  H   HCH2  0   0.270   1.0960  -0.9135   0.7586
 NC8  H14A  H   H     0   0.284   1.9713   2.2236   2.0267
 NC8  H15A  H   HCR6  0   0.277   5.0715  -0.7887  -2.2553
 NC8  H16   H   HCR6  0   0.289   7.3037   0.1650  -2.5640
 NC8  H18   H   HCR6  0   0.289   6.3803   3.2184   0.3225
 NC8  H19A  H   HCR6  0   0.285   4.1632   2.2637   0.6276
 NC8  H20   H   HCR6  0   0.246  -2.6796   2.9515  -1.7260
 NC8  H21A  H   HCR6  0   0.255  -4.2011   4.7281  -2.4415
 NC8  H23   H   HCR6  0   0.256  -7.5265   2.0688  -1.9227
 NC8  H24A  H   HCR6  0   0.244  -5.9986   0.3025  -1.2105
 NC8  H25A  H   HCR6  0   0.243  -2.0757  -4.3351   0.1320
 NC8  H26   H   HCR6  0   0.252  -2.4772  -6.5952   0.9727
 NC8  H28   H   HCR6  0   0.253  -6.6931  -5.8136   1.0129
 NC8  H29A  H   HCR6  0   0.241  -6.2768  -3.5578   0.1733
 NC8  H130  H   HCH2  0   0.290  -4.6573  -2.0975  -1.1446
 NC8  H230  H   HCH2  0   0.292  -2.9422  -2.3638  -0.9759

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
 NC8  BR1  C17   single    1.883  0.020  1.883
 NC8  C18  C17   aromatic  1.388  0.020  1.388
 NC8  C18  C19   aromatic  1.385  0.020  1.385
 NC8  C17  C16   aromatic  1.388  0.020  1.388
 NC8  C19  C13   aromatic  1.393  0.020  1.393
 NC8  C16  C15   aromatic  1.384  0.020  1.384
 NC8  C13  C15   aromatic  1.393  0.020  1.393
 NC8  C13  C12   single    1.484  0.020  1.484
 NC8  O2   C12   single    1.326  0.020  1.326
 NC8  O2   C11   single    1.418  0.020  1.418
 NC8  C12  O3    double    1.206  0.020  1.206
 NC8  C1   C14   single    1.495  0.020  1.495
 NC8  C1   N1    single    1.496  0.020  1.496
 NC8  C14  C10   double    1.330  0.020  1.330
 NC8  N1   C2    single    1.487  0.020  1.487
 NC8  C9   C10   single    1.505  0.020  1.505
 NC8  C9   C3    single    1.532  0.020  1.532
 NC8  C10  C11   single    1.494  0.020  1.494
 NC8  C3   C2    single    1.519  0.020  1.519
 NC8  C3   C4    single    1.536  0.020  1.536
 NC8  C4   N2    single    1.449  0.020  1.449
 NC8  O1   C7    double    1.220  0.020  1.220
 NC8  N2   C7    single    1.360  0.020  1.360
 NC8  N2   C5    single    1.456  0.020  1.456
 NC8  C7   C30   single    1.525  0.020  1.525
 NC8  C5   C6    single    1.505  0.020  1.505
 NC8  C30  C8    single    1.499  0.020  1.499
 NC8  C25  C26   aromatic  1.386  0.020  1.386
 NC8  C25  C8    aromatic  1.390  0.020  1.390
 NC8  C26  C27   aromatic  1.399  0.020  1.399
 NC8  C8   C29   aromatic  1.392  0.020  1.392
 NC8  C6   C20   aromatic  1.389  0.020  1.389
 NC8  C6   C24   aromatic  1.393  0.020  1.393
 NC8  C20  C21   aromatic  1.386  0.020  1.386
 NC8  C27  C28   aromatic  1.400  0.020  1.400
 NC8  C27  N4    single    1.381  0.020  1.381
 NC8  C29  C28   aromatic  1.384  0.020  1.384
 NC8  C24  C23   aromatic  1.382  0.020  1.382
 NC8  C21  C22   aromatic  1.398  0.020  1.398
 NC8  C23  C22   aromatic  1.402  0.020  1.402
 NC8  C22  N3    single    1.377  0.020  1.377
 NC8  C1   H11   single    0.970  0.020  1.090
 NC8  C1   H21   single    0.970  0.020  1.090
 NC8  N1   H1N1  single    0.890  0.020  1.040
 NC8  N1   H2N1  single    0.890  0.020  1.040
 NC8  C2   H12   single    0.970  0.020  1.090
 NC8  C2   H22   single    0.970  0.020  1.090
 NC8  C3   H3    single    0.970  0.020  1.090
 NC8  N3   H1N3  single    0.890  0.020  1.040
 NC8  N3   H2N3  single    0.890  0.020  1.040
 NC8  C4   H14   single    0.970  0.020  1.090
 NC8  C4   H24   single    0.970  0.020  1.090
 NC8  N4   H1N4  single    0.890  0.020  1.040
 NC8  N4   H2N4  single    0.890  0.020  1.040
 NC8  C5   H15   single    0.970  0.020  1.090
 NC8  C5   H25   single    0.970  0.020  1.090
 NC8  C9   H19   single    0.970  0.020  1.090
 NC8  C9   H29   single    0.970  0.020  1.090
 NC8  C11  H111  single    0.970  0.020  1.090
 NC8  C11  H211  single    0.970  0.020  1.090
 NC8  C14  H14A  single    0.930  0.020  1.080
 NC8  C15  H15A  single    0.930  0.020  1.080
 NC8  C16  H16   single    0.930  0.020  1.080
 NC8  C18  H18   single    0.930  0.020  1.080
 NC8  C19  H19A  single    0.930  0.020  1.080
 NC8  C20  H20   single    0.930  0.020  1.080
 NC8  C21  H21A  single    0.930  0.020  1.080
 NC8  C23  H23   single    0.930  0.020  1.080
 NC8  C24  H24A  single    0.930  0.020  1.080
 NC8  C25  H25A  single    0.930  0.020  1.080
 NC8  C26  H26   single    0.930  0.020  1.080
 NC8  C28  H28   single    0.930  0.020  1.080
 NC8  C29  H29A  single    0.930  0.020  1.080
 NC8  C30  H130  single    0.970  0.020  1.090
 NC8  C30  H230  single    0.970  0.020  1.090

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
 NC8  H21   C1   H11   107.61  3.000
 NC8  H21   C1   C14   113.24  3.000
 NC8  H11   C1   C14   110.55  3.000
 NC8  H21   C1   N1    106.43  3.000
 NC8  H11   C1   N1    106.09  3.000
 NC8  C14   C1   N1    112.53  3.000
 NC8  H2N1  N1   H1N1  105.05  3.000
 NC8  H2N1  N1   C2    110.07  3.000
 NC8  H1N1  N1   C2    107.40  3.000
 NC8  H2N1  N1   C1    109.45  3.000
 NC8  H1N1  N1   C1    108.24  3.000
 NC8  C2    N1   C1    116.03  3.000
 NC8  H22   C2   H12   107.95  3.000
 NC8  H22   C2   C3    110.61  3.000
 NC8  H12   C2   C3    111.31  3.000
 NC8  H22   C2   N1    105.82  3.000
 NC8  H12   C2   N1    106.33  3.000
 NC8  C3    C2   N1    114.46  3.000
 NC8  C7    N2   C5    124.59  3.000
 NC8  C5    N2   C4    115.53  3.000
 NC8  C7    N2   C4    119.88  3.000
 NC8  C12   O2   C11   117.97  3.000
 NC8  H3    C3   C9    108.75  3.000
 NC8  H3    C3   C4    108.49  3.000
 NC8  C9    C3   C4    111.69  3.000
 NC8  H3    C3   C2    108.14  3.000
 NC8  C4    C3   C2    106.27  3.000
 NC8  C9    C3   C2    113.33  3.000
 NC8  H2N3  N3   H1N3  111.78  3.000
 NC8  H2N3  N3   C22   115.89  3.000
 NC8  H1N3  N3   C22   115.91  3.000
 NC8  H24   C4   H14   107.24  3.000
 NC8  H24   C4   C3    109.90  3.000
 NC8  H14   C4   C3    108.91  3.000
 NC8  H24   C4   N2    108.60  3.000
 NC8  H14   C4   N2    108.93  3.000
 NC8  C3    C4   N2    113.09  3.000
 NC8  H2N4  N4   H1N4  111.38  3.000
 NC8  H2N4  N4   C27   115.38  3.000
 NC8  H1N4  N4   C27   115.48  3.000
 NC8  H25   C5   H15   105.41  3.000
 NC8  H25   C5   C6    110.00  3.000
 NC8  H15   C5   C6    109.46  3.000
 NC8  H25   C5   N2    109.54  3.000
 NC8  H15   C5   N2    109.61  3.000
 NC8  C6    C5   N2    112.57  3.000
 NC8  C24   C6   C20   117.80  3.000
 NC8  C24   C6   C5    120.87  3.000
 NC8  C20   C6   C5    121.33  3.000
 NC8  C30   C7   N2    117.52  3.000
 NC8  C30   C7   O1    120.56  3.000
 NC8  N2    C7   O1    121.92  3.000
 NC8  C30   C8   C29   121.40  3.000
 NC8  C29   C8   C25   117.55  3.000
 NC8  C30   C8   C25   121.05  3.000
 NC8  H29   C9   H19   105.51  3.000
 NC8  H29   C9   C10   108.93  3.000
 NC8  H19   C9   C10   110.32  3.000
 NC8  H29   C9   C3    108.68  3.000
 NC8  H19   C9   C3    109.80  3.000
 NC8  C10   C9   C3    113.29  3.000
 NC8  C14   C10  C11   124.01  3.000
 NC8  C11   C10  C9    113.13  3.000
 NC8  C14   C10  C9    122.85  3.000
 NC8  H211  C11  H111  106.82  3.000
 NC8  H211  C11  C10   109.14  3.000
 NC8  H111  C11  C10   109.35  3.000
 NC8  H211  C11  O2    110.55  3.000
 NC8  H111  C11  O2    110.37  3.000
 NC8  C10   C11  O2    110.52  3.000
 NC8  C13   C12  O3    123.89  3.000
 NC8  O3    C12  O2    123.56  3.000
 NC8  C13   C12  O2    112.55  3.000
 NC8  C19   C13  C15   119.36  3.000
 NC8  C15   C13  C12   118.11  3.000
 NC8  C19   C13  C12   122.53  3.000
 NC8  H14A  C14  C10   121.05  3.000
 NC8  H14A  C14  C1    115.74  3.000
 NC8  C10   C14  C1    123.21  3.000
 NC8  H15A  C15  C16   119.10  3.000
 NC8  H15A  C15  C13   120.16  3.000
 NC8  C16   C15  C13   120.75  3.000
 NC8  H16   C16  C17   121.24  3.000
 NC8  H16   C16  C15   119.78  3.000
 NC8  C17   C16  C15   118.99  3.000
 NC8  C18   C17  C16   121.23  3.000
 NC8  C16   C17  BR1   119.39  3.000
 NC8  C18   C17  BR1   119.38  3.000
 NC8  H18   C18  C19   119.66  3.000
 NC8  H18   C18  C17   121.14  3.000
 NC8  C19   C18  C17   119.20  3.000
 NC8  H19A  C19  C18   118.32  3.000
 NC8  H19A  C19  C13   121.21  3.000
 NC8  C18   C19  C13   120.48  3.000
 NC8  H20   C20  C21   118.79  3.000
 NC8  H20   C20  C6    119.69  3.000
 NC8  C21   C20  C6    121.52  3.000
 NC8  H21A  C21  C22   119.69  3.000
 NC8  H21A  C21  C20   119.71  3.000
 NC8  C22   C21  C20   120.59  3.000
 NC8  C23   C22  C21   117.96  3.000
 NC8  C23   C22  N3    120.85  3.000
 NC8  C21   C22  N3    121.13  3.000
 NC8  H23   C23  C24   119.76  3.000
 NC8  H23   C23  C22   119.54  3.000
 NC8  C24   C23  C22   120.70  3.000
 NC8  H24A  C24  C23   118.72  3.000
 NC8  H24A  C24  C6    119.86  3.000
 NC8  C23   C24  C6    121.41  3.000
 NC8  H25A  C25  C26   118.80  3.000
 NC8  H25A  C25  C8    119.54  3.000
 NC8  C26   C25  C8    121.66  3.000
 NC8  H26   C26  C27   119.72  3.000
 NC8  H26   C26  C25   119.65  3.000
 NC8  C27   C26  C25   120.63  3.000
 NC8  C28   C27  C26   117.87  3.000
 NC8  C28   C27  N4    120.85  3.000
 NC8  C26   C27  N4    121.22  3.000
 NC8  H28   C28  C29   119.71  3.000
 NC8  H28   C28  C27   119.56  3.000
 NC8  C29   C28  C27   120.73  3.000
 NC8  H29A  C29  C28   118.74  3.000
 NC8  H29A  C29  C8    119.69  3.000
 NC8  C28   C29  C8    121.57  3.000
 NC8  H230  C30  H130  105.69  3.000
 NC8  H230  C30  C8    109.62  3.000
 NC8  H130  C30  C8    110.09  3.000
 NC8  H230  C30  C7    109.63  3.000
 NC8  H130  C30  C7    109.36  3.000
 NC8  C8    C30  C7    112.24  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
 NC8  CONST_01  C22   C21  C20  C6     0.00   0.0  0
 NC8  CONST_02  C22   C23  C24  C6     0.00   0.0  0
 NC8  CONST_03  C27   C26  C25  C8     0.00   0.0  0
 NC8  CONST_04  C27   C28  C29  C8     0.00   0.0  0
 NC8  CONST_05  C17   C18  C19  C13    0.00   0.0  0
 NC8  CONST_06  C17   C16  C15  C13    0.00   0.0  0
 NC8  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 NC8  CONST_08  C18   C19  C13  C15    0.00   0.0  0
 NC8  CONST_09  C19   C18  C17  C16    0.00   0.0  0
 NC8  CONST_10  C19   C13  C15  C16    0.00   0.0  0
 NC8  CONST_11  C23   C24  C6   C20    0.00   0.0  0
 NC8  CONST_12  C23   C22  C21  C20    0.00   0.0  0
 NC8  CONST_13  C24   C6   C20  C21    0.00   0.0  0
 NC8  CONST_14  C24   C23  C22  C21    0.00   0.0  0
 NC8  CONST_15  C28   C27  C26  C25    0.00   0.0  0
 NC8  CONST_16  C28   C29  C8   C25    0.00   0.0  0
 NC8  CONST_17  C29   C8   C25  C26    0.00   0.0  0
 NC8  CONST_18  C29   C28  C27  C26    0.00   0.0  0
 NC8  CONST_19  C19   C18  C17  BR1  180.00   0.0  0
 NC8  CONST_20  C15   C16  C17  BR1  180.00   0.0  0
 NC8  CONST_21  C20   C21  C22  N3   180.00   0.0  0
 NC8  CONST_22  C24   C23  C22  N3   180.00   0.0  0
 NC8  CONST_23  C25   C26  C27  N4   180.00   0.0  0
 NC8  CONST_24  C29   C28  C27  N4   180.00   0.0  0
 NC8  CONST_25  C21   C20  C6   C5   180.00   0.0  0
 NC8  CONST_26  C23   C24  C6   C5   180.00   0.0  0
 NC8  CONST_27  C18   C19  C13  C12  180.00   0.0  0
 NC8  CONST_28  C16   C15  C13  C12  180.00   0.0  0
 NC8  CONST_29  C30   C8   C25  C26  180.00   0.0  0
 NC8  CONST_30  C30   C8   C29  C28  180.00   0.0  0
 NC8  CONST_31  H21A  C21  C20  C6   180.00   0.0  0
 NC8  CONST_32  H23   C23  C24  C6   180.00   0.0  0
 NC8  CONST_33  H26   C26  C25  C8   180.00   0.0  0
 NC8  CONST_34  H28   C28  C29  C8   180.00   0.0  0
 NC8  CONST_35  H18   C18  C19  C13  180.00   0.0  0
 NC8  CONST_36  H16   C16  C15  C13  180.00   0.0  0
 NC8  CONST_37  H19A  C19  C13  C15  180.00   0.0  0
 NC8  CONST_38  H15A  C15  C16  C17  180.00   0.0  0
 NC8  CONST_39  H24A  C24  C6   C20  180.00   0.0  0
 NC8  CONST_40  H20   C20  C21  C22  180.00   0.0  0
 NC8  CONST_41  H29A  C29  C8   C25  180.00   0.0  0
 NC8  CONST_42  H25A  C25  C26  C27  180.00   0.0  0
 NC8  CONST_47  C4    N2   C7   O1     0.00   0.0  0
 NC8  CONST_48  C5    N2   C7   O1   180.00   0.0  0
 NC8  CONST_49  C30   C7   N2   C4   180.00   0.0  0
 NC8  CONST_50  C30   C7   N2   C5     0.00   0.0  0
 NC8  Var_01    C20   C6   C5   N2   118.91  30.0  2
 NC8  Var_02    C19   C13  C12  O2    -2.50  30.0  3
 NC8  Var_03    C25   C8   C30  C7   -96.19  30.0  2
 NC8  Var_04    C8    C30  C7   O1    -2.98  30.0  3
 NC8  Var_05    C7    N2   C4   C3   115.43  30.0  3
 NC8  Var_06    C6    C5   N2   C4   -58.15  30.0  3
 NC8  Var_07    C13   C12  O2   C11  179.85  30.0  3
 NC8  Var_08    H111  C11  O2   C12  -61.15  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
 NC8  chir_01  C3  C9  C2  C4  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
 NC8  plan-1  N3    0.020
 NC8  plan-1  C5    0.020
 NC8  plan-1  C6    0.020
 NC8  plan-1  C20   0.020
 NC8  plan-1  C21   0.020
 NC8  plan-1  C22   0.020
 NC8  plan-1  C23   0.020
 NC8  plan-1  C24   0.020
 NC8  plan-1  H20   0.020
 NC8  plan-1  H21A  0.020
 NC8  plan-1  H23   0.020
 NC8  plan-1  H24A  0.020
 NC8  plan-2  BR1   0.020
 NC8  plan-2  C12   0.020
 NC8  plan-2  C13   0.020
 NC8  plan-2  C15   0.020
 NC8  plan-2  C16   0.020
 NC8  plan-2  C17   0.020
 NC8  plan-2  C18   0.020
 NC8  plan-2  C19   0.020
 NC8  plan-2  H15A  0.020
 NC8  plan-2  H16   0.020
 NC8  plan-2  H18   0.020
 NC8  plan-2  H19A  0.020
 NC8  plan-3  N4    0.020
 NC8  plan-3  C8    0.020
 NC8  plan-3  C25   0.020
 NC8  plan-3  C26   0.020
 NC8  plan-3  C27   0.020
 NC8  plan-3  C28   0.020
 NC8  plan-3  C29   0.020
 NC8  plan-3  C30   0.020
 NC8  plan-3  H25A  0.020
 NC8  plan-3  H26   0.020
 NC8  plan-3  H28   0.020
 NC8  plan-3  H29A  0.020
 NC8  plan-4  O1    0.020
 NC8  plan-4  N2    0.020
 NC8  plan-4  C4    0.020
 NC8  plan-4  C5    0.020
 NC8  plan-4  C7    0.020
 NC8  plan-4  C30   0.020
 NC8  plan-5  N3    0.020
 NC8  plan-5  C22   0.020
 NC8  plan-5  H1N3  0.020
 NC8  plan-5  H2N3  0.020
 NC8  plan-6  N4    0.020
 NC8  plan-6  C27   0.020
 NC8  plan-6  H1N4  0.020
 NC8  plan-6  H2N4  0.020
 NC8  plan-7  O2    0.020
 NC8  plan-7  O3    0.020
 NC8  plan-7  C12   0.020
 NC8  plan-7  C13   0.020

