# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 12:34:06 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: (4aS,6R,8aS)-11-[8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26
#
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
 GL8  GL8  (4aS,6R,8aS)-11-[8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium  ligand  76  39  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GL8
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
 GL8  C1    C  C1    0  -0.154  -6.2937  -1.6696  -1.2462
 GL8  C2    C  C1    0  -0.256  -7.3919  -2.3808  -1.4717
 GL8  C3    C  CH1   0   0.001  -8.4064  -2.7425  -0.4251
 GL8  C4    C  CH2   0  -0.510  -7.8767  -2.4861   0.9750
 GL8  C5    C  CR15  0   0.057  -7.0613  -1.2256   1.1109
 GL8  C6    C  CR5   0  -0.283  -5.9072  -1.0987   0.0958
 GL8  C7    C  CR6   0   0.319  -7.3600   2.2537   0.3124
 GL8  C8    C  CR16  0  -0.390  -6.3720   3.0966  -0.2122
 GL8  C9    C  CR16  0  -0.307  -5.1467   2.5944  -0.6099
 GL8  C10   C  C1    0   0.034  -3.5417   0.8170  -0.9071
 GL8  C11   C  CH2   0  -0.331  -3.4482  -1.6269  -0.3911
 GL8  C12   C  CH2   0  -0.456  -4.5809  -1.6440   0.6149
 GL8  C13   C  CR56  0   0.369  -7.0603   0.8879   0.3943
 GL8  C14   C  CR56  0   0.086  -5.8625   0.3903  -0.0412
 GL8  C15   C  CR6   0   0.037  -4.8557   1.2227  -0.5269
 GL8  C16   C  CH3   0  -0.445  -8.9094   4.0074   0.6600
 GL8  C18   C  CH2   0  -0.431  -0.5295  -0.2943  -0.2470
 GL8  C19   C  CH2   0  -0.425   0.8836  -0.3163  -0.8179
 GL8  C20   C  CH2   0  -0.415   1.9580  -0.2655   0.2601
 GL8  C21   C  CH2   0  -0.414   3.3661  -0.2003  -0.3179
 GL8  C22   C  CH2   0  -0.424   4.4513  -0.1739   0.7500
 GL8  C23   C  CH2   0  -0.431   5.8519  -0.0545   0.1633
 GL8  C24   C  CH2   0  -0.304   6.9139  -0.0293   1.2535
 GL8  C25   C  CR5   0   0.578   8.8521   1.3312   0.4486
 GL8  C26   C  CR56  0  -0.028  10.1999   1.0185  -0.0830
 GL8  C27   C  CR16  0  -0.297  11.2084   1.8565  -0.5074
 GL8  C28   C  CR16  0  -0.241  12.3846   1.2586  -0.9576
 GL8  C29   C  CR16  0  -0.241  12.5270  -0.1257  -0.9755
 GL8  C30   C  CR16  0  -0.296  11.4986  -0.9624  -0.5440
 GL8  C31   C  CR56  0  -0.029  10.3412  -0.3591  -0.1017
 GL8  C32   C  CR5   0   0.577   9.0855  -0.9537   0.4154
 GL8  O1    O  O     0  -0.473  -7.8778  -0.0511   0.9002
 GL8  O2    O  O2    0  -0.442  -8.5555   2.6331   0.7419
 GL8  O3    O  OH1   0  -0.662  -9.6047  -2.0104  -0.6115
 GL8  O25   O  O     0  -0.403   8.3426   2.4107   0.6162
 GL8  O32   O  O     0  -0.403   8.8068  -2.1187   0.5502
 GL8  N1    N  N     1  -0.372  -2.9433  -0.3285  -0.8618
 GL8  N2    N  NR5   0  -0.599   8.2584   0.1117   0.7313
 GL8  H1    H  H     0   0.272  -5.6377  -1.4359  -2.0791
 GL8  H2    H  H     0   0.261  -7.5984  -2.7153  -2.4836
 GL8  H3    H  HCH1  0   0.228  -8.6122  -3.8177  -0.5097
 GL8  H4C1  H  HCH2  0   0.271  -8.6977  -2.4880   1.6955
 GL8  H4C2  H  HCH2  0   0.258  -7.2265  -3.3172   1.2591
 GL8  H5    H  HCR5  0   0.268  -6.6521  -1.1586   2.1270
 GL8  H8    H  HCR6  0   0.304  -6.5465   4.1601  -0.2945
 GL8  H9    H  HCR6  0   0.282  -4.3963   3.2810  -0.9804
 GL8  H10   H  H     0   0.334  -2.9248   1.6161  -1.3034
 GL8  H111  H  HCH2  0   0.300  -3.7021  -2.2047  -1.2819
 GL8  H112  H  HCH2  0   0.307  -2.5943  -2.1289   0.0616
 GL8  H121  H  HCH2  0   0.286  -4.6986  -2.6937   0.8945
 GL8  H122  H  HCH2  0   0.275  -4.2919  -1.1064   1.5207
 GL8  H161  H  HCH3  0   0.243  -8.2364   4.6298   1.2526
 GL8  H162  H  HCH3  0   0.243  -8.9092   4.3574  -0.3739
 GL8  H163  H  HCH3  0   0.271  -9.9150   4.0861   1.0624
 GL8  H171  H  HCH2  0   0.288  -1.4601  -1.3430  -1.9005
 GL8  H172  H  HCH2  0   0.285  -1.4201   0.4008  -2.0877
 GL8  H181  H  HCH2  0   0.244  -0.6890   0.6349   0.3068
 GL8  H182  H  HCH2  0   0.241  -0.6536  -1.1153   0.4643
 GL8  H191  H  HCH2  0   0.225   1.0193  -1.2167  -1.4257
 GL8  H192  H  HCH2  0   0.224   1.0095   0.5325  -1.4979
 GL8  H201  H  HCH2  0   0.214   1.7918   0.6053   0.9032
 GL8  H202  H  HCH2  0   0.216   1.8661  -1.1437   0.9079
 GL8  H211  H  HCH2  0   0.214   3.5273  -1.0570  -0.9810
 GL8  H212  H  HCH2  0   0.213   3.4557   0.6910  -0.9484
 GL8  H221  H  HCH2  0   0.218   4.2731   0.6650   1.4313
 GL8  H222  H  HCH2  0   0.219   4.3848  -1.0806   1.3609
 GL8  H231  H  HCH2  0   0.230   6.0417  -0.8920  -0.5143
 GL8  H232  H  HCH2  0   0.231   5.9219   0.8578  -0.4362
 GL8  H241  H  HCH2  0   0.263   6.7362   0.7964   1.9432
 GL8  H242  H  HCH2  0   0.264   6.8813  -0.9465   1.8419
 GL8  H28   H  HCR6  0   0.279  13.2020   1.8791  -1.2995
 GL8  H29   H  HCR6  0   0.279  13.4521  -0.5580  -1.3318
 GL8  H30   H  HCR6  0   0.275  11.6113  -2.0383  -0.5580
 GL8  HA    H  HOH1  0   0.450  -9.9910  -2.2784  -1.4516
 GL8  C17   C  CH2   0  -0.345  -1.5587  -0.3992  -1.3624
 GL8  H27   H  HCR6  0   0.275  11.0985   2.9326  -0.4929

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
 GL8  C1   C2    double    1.328  0.020  1.328
 GL8  C1   C6    single    1.509  0.020  1.509
 GL8  C1   H1    single    0.930  0.020  1.080
 GL8  C2   C3    single    1.502  0.020  1.502
 GL8  C2   H2    single    0.930  0.020  1.080
 GL8  C3   C4    single    1.519  0.020  1.519
 GL8  C3   O3    single    1.417  0.020  1.417
 GL8  C3   H3    single    0.970  0.020  1.090
 GL8  C4   C5    single    1.507  0.020  1.507
 GL8  C4   H4C1  single    0.970  0.020  1.090
 GL8  C4   H4C2  single    0.970  0.020  1.090
 GL8  C5   C6    single    1.542  0.020  1.542
 GL8  C5   O1    single    1.446  0.020  1.446
 GL8  C5   H5    single    0.970  0.020  1.090
 GL8  C6   C12   single    1.525  0.020  1.525
 GL8  C6   C14   single    1.496  0.020  1.496
 GL8  C7   C8    aromatic  1.401  0.020  1.401
 GL8  C7   C13   aromatic  1.401  0.020  1.401
 GL8  C7   O2    single    1.326  0.020  1.326
 GL8  C8   C9    aromatic  1.383  0.020  1.383
 GL8  C8   H8    single    0.930  0.020  1.080
 GL8  C9   C15   aromatic  1.405  0.020  1.405
 GL8  C9   H9    single    0.930  0.020  1.080
 GL8  C10  C15   single    1.427  0.020  1.427
 GL8  C10  N1    double    1.293  0.020  1.293
 GL8  C10  H10   single    0.930  0.020  1.080
 GL8  C11  C12   single    1.515  0.020  1.515
 GL8  C11  N1    single    1.471  0.020  1.471
 GL8  C11  H111  single    0.970  0.020  1.090
 GL8  C11  H112  single    0.970  0.020  1.090
 GL8  C12  H121  single    0.970  0.020  1.090
 GL8  C12  H122  single    0.970  0.020  1.090
 GL8  C13  C14   aromatic  1.368  0.020  1.368
 GL8  C13  O1    single    1.344  0.020  1.344
 GL8  C14  C15   aromatic  1.394  0.020  1.394
 GL8  C16  O2    single    1.421  0.020  1.421
 GL8  C16  H161  single    0.970  0.020  1.090
 GL8  C16  H162  single    0.970  0.020  1.090
 GL8  C16  H163  single    0.970  0.020  1.090
 GL8  C17  C18   single    1.521  0.020  1.521
 GL8  C17  N1    single    1.474  0.020  1.474
 GL8  C17  H171  single    0.970  0.020  1.090
 GL8  C17  H172  single    0.970  0.020  1.090
 GL8  C18  C19   single    1.524  0.020  1.524
 GL8  C18  H181  single    0.970  0.020  1.090
 GL8  C18  H182  single    0.970  0.020  1.090
 GL8  C19  C20   single    1.523  0.020  1.523
 GL8  C19  H191  single    0.970  0.020  1.090
 GL8  C19  H192  single    0.970  0.020  1.090
 GL8  C20  C21   single    1.523  0.020  1.523
 GL8  C20  H201  single    0.970  0.020  1.090
 GL8  C20  H202  single    0.970  0.020  1.090
 GL8  C21  C22   single    1.523  0.020  1.523
 GL8  C21  H211  single    0.970  0.020  1.090
 GL8  C21  H212  single    0.970  0.020  1.090
 GL8  C22  C23   single    1.523  0.020  1.523
 GL8  C22  H221  single    0.970  0.020  1.090
 GL8  C22  H222  single    0.970  0.020  1.090
 GL8  C23  C24   single    1.522  0.020  1.522
 GL8  C23  H231  single    0.970  0.020  1.090
 GL8  C23  H232  single    0.970  0.020  1.090
 GL8  C24  N2    single    1.449  0.020  1.449
 GL8  C24  H241  single    0.970  0.020  1.090
 GL8  C24  H242  single    0.970  0.020  1.090
 GL8  C25  C26   single    1.482  0.020  1.482
 GL8  C25  O25   double    1.205  0.020  1.205
 GL8  C25  N2    single    1.385  0.020  1.385
 GL8  C26  C27   aromatic  1.378  0.020  1.378
 GL8  C26  C31   aromatic  1.385  0.020  1.385
 GL8  C27  C28   aromatic  1.394  0.020  1.394
 GL8  C27  H27   single    0.930  0.020  1.080
 GL8  C28  C29   aromatic  1.392  0.020  1.392
 GL8  C28  H28   single    0.930  0.020  1.080
 GL8  C29  C30   aromatic  1.394  0.020  1.394
 GL8  C29  H29   single    0.930  0.020  1.080
 GL8  C30  C31   aromatic  1.378  0.020  1.378
 GL8  C30  H30   single    0.930  0.020  1.080
 GL8  C31  C32   single    1.483  0.020  1.483
 GL8  C32  O32   double    1.205  0.020  1.205
 GL8  C32  N2    single    1.385  0.020  1.385
 GL8  O3   HA    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
 GL8  H1    C1   C6    116.50  3.000
 GL8  H1    C1   C2    119.00  3.000
 GL8  C6    C1   C2    124.45  3.000
 GL8  H2    C2   C3    116.54  3.000
 GL8  H2    C2   C1    118.73  3.000
 GL8  C3    C2   C1    124.71  3.000
 GL8  H3    C3   O3    109.72  3.000
 GL8  H3    C3   C4    107.56  3.000
 GL8  O3    C3   C4    109.21  3.000
 GL8  H3    C3   C2    107.98  3.000
 GL8  O3    C3   C2    110.81  3.000
 GL8  C4    C3   C2    111.48  3.000
 GL8  H4C2  C4   H4C1  105.92  3.000
 GL8  H4C2  C4   C5    106.90  3.000
 GL8  H4C1  C4   C5    110.40  3.000
 GL8  H4C2  C4   C3    108.59  3.000
 GL8  H4C1  C4   C3    110.22  3.000
 GL8  C5    C4   C3    114.39  3.000
 GL8  H5    C5   O1    107.21  3.000
 GL8  H5    C5   C6    108.99  3.000
 GL8  O1    C5   C6    105.05  3.000
 GL8  H5    C5   C4    109.65  3.000
 GL8  O1    C5   C4    111.14  3.000
 GL8  C6    C5   C4    114.47  3.000
 GL8  C14   C6   C12   111.16  3.000
 GL8  C14   C6   C5     99.47  3.000
 GL8  C12   C6   C5    113.41  3.000
 GL8  C14   C6   C1    107.63  3.000
 GL8  C12   C6   C1    112.97  3.000
 GL8  C5    C6   C1    111.26  3.000
 GL8  O2    C7   C13   116.94  3.000
 GL8  O2    C7   C8    125.82  3.000
 GL8  C13   C7   C8    117.25  3.000
 GL8  H8    C8   C9    118.59  3.000
 GL8  H8    C8   C7    120.45  3.000
 GL8  C9    C8   C7    120.95  3.000
 GL8  H9    C9   C15   119.73  3.000
 GL8  H9    C9   C8    118.84  3.000
 GL8  C15   C9   C8    121.42  3.000
 GL8  H10   C10  N1    113.72  3.000
 GL8  H10   C10  C15   114.31  3.000
 GL8  N1    C10  C15   131.97  3.000
 GL8  H112  C11  H111  106.12  3.000
 GL8  H112  C11  N1    105.71  3.000
 GL8  H111  C11  N1    106.62  3.000
 GL8  H112  C11  C12   107.76  3.000
 GL8  H111  C11  C12   111.22  3.000
 GL8  N1    C11  C12   118.64  3.000
 GL8  H122  C12  H121  106.81  3.000
 GL8  H122  C12  C11   110.32  3.000
 GL8  H121  C12  C11   105.15  3.000
 GL8  H122  C12  C6    109.66  3.000
 GL8  H121  C12  C6    109.69  3.000
 GL8  C11   C12  C6    114.85  3.000
 GL8  O1    C13  C14   113.46  3.000
 GL8  O1    C13  C7    124.98  3.000
 GL8  C14   C13  C7    121.55  3.000
 GL8  C15   C14  C13   121.75  3.000
 GL8  C15   C14  C6    130.39  3.000
 GL8  C13   C14  C6    107.86  3.000
 GL8  C14   C15  C10   126.04  3.000
 GL8  C14   C15  C9    117.01  3.000
 GL8  C10   C15  C9    116.92  3.000
 GL8  H163  C16  H162  109.14  3.000
 GL8  H163  C16  H161  109.18  3.000
 GL8  H162  C16  H161  109.34  3.000
 GL8  H163  C16  O2    106.22  3.000
 GL8  H162  C16  O2    111.38  3.000
 GL8  H161  C16  O2    111.50  3.000
 GL8  H182  C18  H181  106.98  3.000
 GL8  H182  C18  C19   109.76  3.000
 GL8  H181  C18  C19   109.70  3.000
 GL8  H182  C18  C17   110.39  3.000
 GL8  H181  C18  C17   109.35  3.000
 GL8  C19   C18  C17   110.59  3.000
 GL8  H192  C19  H191  106.17  3.000
 GL8  H192  C19  C20   109.43  3.000
 GL8  H191  C19  C20   109.45  3.000
 GL8  H192  C19  C18   109.15  3.000
 GL8  H191  C19  C18   109.56  3.000
 GL8  C20   C19  C18   112.86  3.000
 GL8  H202  C20  H201  106.11  3.000
 GL8  H202  C20  C21   109.65  3.000
 GL8  H201  C20  C21   109.21  3.000
 GL8  H202  C20  C19   109.44  3.000
 GL8  H201  C20  C19   109.58  3.000
 GL8  C21   C20  C19   112.64  3.000
 GL8  H212  C21  H211  106.02  3.000
 GL8  H212  C21  C22   109.34  3.000
 GL8  H211  C21  C22   109.46  3.000
 GL8  H212  C21  C20   109.20  3.000
 GL8  H211  C21  C20   109.41  3.000
 GL8  C22   C21  C20   113.16  3.000
 GL8  H222  C22  H221  106.10  3.000
 GL8  H222  C22  C23   109.60  3.000
 GL8  H221  C22  C23   109.22  3.000
 GL8  H222  C22  C21   109.49  3.000
 GL8  H221  C22  C21   109.48  3.000
 GL8  C23   C22  C21   112.74  3.000
 GL8  H232  C23  H231  106.74  3.000
 GL8  H232  C23  C24   109.52  3.000
 GL8  H231  C23  C24   109.59  3.000
 GL8  H232  C23  C22   109.59  3.000
 GL8  H231  C23  C22   109.76  3.000
 GL8  C24   C23  C22   111.53  3.000
 GL8  H242  C24  H241  106.91  3.000
 GL8  H242  C24  N2    107.70  3.000
 GL8  H241  C24  N2    107.78  3.000
 GL8  H242  C24  C23   110.60  3.000
 GL8  H241  C24  C23   110.60  3.000
 GL8  N2    C24  C23   113.00  3.000
 GL8  N2    C25  O25   125.36  3.000
 GL8  N2    C25  C26   106.09  3.000
 GL8  O25   C25  C26   128.54  3.000
 GL8  C31   C26  C27   121.73  3.000
 GL8  C31   C26  C25   107.90  3.000
 GL8  C27   C26  C25   130.36  3.000
 GL8  H27   C27  C28   121.11  3.000
 GL8  H27   C27  C26   121.76  3.000
 GL8  C28   C27  C26   117.13  3.000
 GL8  H28   C28  C29   119.29  3.000
 GL8  H28   C28  C27   119.58  3.000
 GL8  C29   C28  C27   121.13  3.000
 GL8  H29   C29  C30   119.54  3.000
 GL8  H29   C29  C28   119.30  3.000
 GL8  C30   C29  C28   121.17  3.000
 GL8  H30   C30  C31   121.80  3.000
 GL8  H30   C30  C29   121.06  3.000
 GL8  C31   C30  C29   117.13  3.000
 GL8  C32   C31  C30   130.37  3.000
 GL8  C32   C31  C26   107.93  3.000
 GL8  C30   C31  C26   121.70  3.000
 GL8  N2    C32  O32   125.44  3.000
 GL8  N2    C32  C31   106.07  3.000
 GL8  O32   C32  C31   128.49  3.000
 GL8  C13   O1   C5    106.20  3.000
 GL8  C16   O2   C7    118.85  3.000
 GL8  HA    O3   C3    108.08  3.000
 GL8  C17   N1   C11   112.88  3.000
 GL8  C17   N1   C10   117.73  3.000
 GL8  C11   N1   C10   129.38  3.000
 GL8  C32   N2   C25   112.00  3.000
 GL8  C32   N2   C24   124.14  3.000
 GL8  C25   N2   C24   123.83  3.000
 GL8  H172  C17  H171  107.19  3.000
 GL8  H172  C17  N1    108.09  3.000
 GL8  H171  C17  N1    107.09  3.000
 GL8  H172  C17  C18   110.59  3.000
 GL8  H171  C17  C18   111.11  3.000
 GL8  N1    C17  C18   112.53  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
 GL8  CONST_01  C15   C9   C8   C7      0.00   0.0  0
 GL8  CONST_02  C14   C13  C7   C8      0.00   0.0  0
 GL8  CONST_03  C13   C7   C8   C9      0.00   0.0  0
 GL8  CONST_04  C29   C28  C27  C26     0.00   0.0  0
 GL8  CONST_05  C29   C30  C31  C26     0.00   0.0  0
 GL8  CONST_06  C30   C31  C26  C27     0.00   0.0  0
 GL8  CONST_07  C30   C29  C28  C27     0.00   0.0  0
 GL8  CONST_08  C31   C26  C27  C28     0.00   0.0  0
 GL8  CONST_09  C31   C30  C29  C28     0.00   0.0  0
 GL8  CONST_10  C32   N2   C25  C26     0.00   0.0  0
 GL8  CONST_11  O2    C7   C8   C9    180.00   0.0  0
 GL8  CONST_12  O2    C7   C13  C14   180.00   0.0  0
 GL8  CONST_13  O2    C7   C13  O1      0.00   0.0  0
 GL8  CONST_14  C26   C25  N2   C24   180.00   0.0  0
 GL8  CONST_15  O25   C25  N2   C32   180.00   0.0  0
 GL8  CONST_16  H9    C9   C8   C7    180.00   0.0  0
 GL8  CONST_17  H8    C8   C7   C13   180.00   0.0  0
 GL8  CONST_18  H27   C27  C26  C25     0.00   0.0  0
 GL8  CONST_19  H28   C28  C27  C26   180.00   0.0  0
 GL8  CONST_20  H30   C30  C31  C26   180.00   0.0  0
 GL8  CONST_21  H29   C29  C28  C27   180.00   0.0  0
 GL8  CONST_22  O25   C25  N2   C24     0.00   0.0  0
 GL8  Var_01    C6    C1   C2   C3     -0.91  30.0  1
 GL8  Var_02    C7    C13  O1   C5   -165.42  30.0  1
 GL8  Var_03    C25   N2   C24  C23    86.23  30.0  3
 GL8  Var_04    N1    C17  C18  C19  -177.74  30.0  2
 GL8  Var_05    N2    C24  C23  C22  -178.79  30.0  3
 GL8  Var_06    H161  C16  O2   C7    -61.10  30.0  3
 GL8  Var_07    C20   C19  C18  C17  -177.89  30.0  3
 GL8  Var_08    C21   C20  C19  C18  -176.44  30.0  3
 GL8  Var_09    C22   C21  C20  C19  -178.98  30.0  3
 GL8  Var_10    C23   C22  C21  C20  -177.79  30.0  3
 GL8  Var_11    C24   C23  C22  C21   179.95  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
 GL8  chir_01  C3  C2   C4  O3  negativ
 GL8  chir_02  C5  O1   C6  C4  positiv
 GL8  chir_03  C6  C12  C5  C1  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
 GL8  plan-1  C24  0.020
 GL8  plan-1  C25  0.020
 GL8  plan-1  C26  0.020
 GL8  plan-1  C27  0.020
 GL8  plan-1  C28  0.020
 GL8  plan-1  C29  0.020
 GL8  plan-1  C30  0.020
 GL8  plan-1  C31  0.020
 GL8  plan-1  C32  0.020
 GL8  plan-1  O25  0.020
 GL8  plan-1  O32  0.020
 GL8  plan-1  N2   0.020
 GL8  plan-1  H28  0.020
 GL8  plan-1  H29  0.020
 GL8  plan-1  H30  0.020
 GL8  plan-1  H27  0.020
 GL8  plan-2  C6   0.020
 GL8  plan-2  C7   0.020
 GL8  plan-2  C8   0.020
 GL8  plan-2  C9   0.020
 GL8  plan-2  C10  0.020
 GL8  plan-2  C13  0.020
 GL8  plan-2  C14  0.020
 GL8  plan-2  C15  0.020
 GL8  plan-2  O1   0.020
 GL8  plan-2  O2   0.020
 GL8  plan-2  H8   0.020
 GL8  plan-2  H9   0.020
 GL8  plan-3  C10  0.020
 GL8  plan-3  C11  0.020
 GL8  plan-3  N1   0.020
 GL8  plan-3  C17  0.020

