# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:48:28 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[(6-hydroxyhexyl)carbamoyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO
#
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
 R6G  R6G  '2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[(6-hydroxyhexyl)carbamoyl]benzoic acid'  ligand  81  41  .  2022-07-22  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_R6G
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
 R6G  C     C  CH2    0  -0.137  -11.4052   0.1991  -2.2431
 R6G  O     O  OH1    0  -0.676  -12.7811  -0.0315  -2.0224
 R6G  N     N  NH1    0  -0.683    5.2535  -4.4356  -0.5391
 R6G  N1    N  NH1    0  -0.595    4.1378   4.7117  -0.1306
 R6G  C1    C  CR16   0  -0.482    4.7929  -2.0808  -0.7508
 R6G  C2    C  CR6    0   0.359    3.9356  -1.0151  -0.5343
 R6G  C3    C  CR6    0   0.012    2.6824  -1.1804   0.0471
 R6G  C4    C  CR16   0  -0.404    2.3228  -2.4805   0.4174
 R6G  C5    C  CR6    0   0.044    3.1440  -3.5718   0.2280
 R6G  C6    C  CR6    0   0.326    4.4142  -3.3725  -0.3700
 R6G  C7    C  C      0   0.276    1.8391  -0.0208   0.2206
 R6G  C8    C  CR6    0  -0.079    2.2900   1.1902  -0.1860
 R6G  C9    C  CR6    0   0.389    3.6155   1.3249  -0.7562
 R6G  O1    O  O2     0  -0.508    4.3769   0.2038  -0.9236
 R6G  C10   C  CR16   0  -0.407    4.1217   2.4949  -1.1608
 R6G  C11   C  CR16   0  -0.176    3.3925   3.7950  -1.0076
 R6G  C12   C  CR6    0   0.095    1.9943   3.6136  -0.4695
 R6G  C13   C  CR16   0  -0.367    1.5234   2.4157  -0.1002
 R6G  C14   C  CR6    0  -0.050    0.4410  -0.2058   0.6818
 R6G  C15   C  CR16   0  -0.263   -0.5281  -0.3281  -0.3134
 R6G  C16   C  CR16   0  -0.293   -1.8656  -0.4923   0.0007
 R6G  C17   C  CR6    0  -0.020   -2.2610  -0.5433   1.3346
 R6G  C18   C  CR16   0  -0.316   -1.2914  -0.4441   2.3244
 R6G  C19   C  CR6    0  -0.111    0.0558  -0.2702   2.0249
 R6G  C20   C  CH3    0  -0.737    1.1464   4.8449  -0.3734
 R6G  C22   C  C      0   0.389    1.0591  -0.1588   3.1700
 R6G  O2    O  OC    -1  -0.589    0.5857  -0.1578   4.3231
 R6G  O3    O  O      0  -0.561    2.2568  -0.0849   2.8512
 R6G  C23   C  C      0   0.529   -3.6849  -0.7393   1.7464
 R6G  O4    O  O      0  -0.495   -3.9723  -1.2690   2.8132
 R6G  N2    N  NH1    0  -0.657   -4.6153  -0.3060   0.8827
 R6G  C24   C  CH2    0  -0.235   -6.0367  -0.4482   1.1231
 R6G  C25   C  CH2    0  -0.472   -6.8275  -0.1144  -0.1311
 R6G  C26   C  CH2    0  -0.415   -8.3255  -0.2961   0.0712
 R6G  C27   C  CH2    0  -0.425   -9.1310   0.0504  -1.1742
 R6G  C28   C  CH2    0  -0.454  -10.6281  -0.1651  -0.9938
 R6G  C30   C  CH3    0  -0.677    6.0339   6.2336   0.1544
 R6G  C31   C  CH2    0  -0.275    6.4615  -4.3621  -1.3290
 R6G  C32   C  CH3    0  -0.691    7.1405  -5.7174  -1.3838
 R6G  HC1   H  HCH2   0   0.186  -11.0305  -0.3971  -3.0868
 R6G  HC2   H  HCH2   0   0.188  -11.2126   1.2513  -2.4934
 R6G  H281  H  HCH2   0   0.219  -10.9874   0.4362  -0.1523
 R6G  H282  H  HCH2   0   0.219  -10.8171  -1.2123  -0.7370
 R6G  H     H  HNH1   0   0.389    4.8247  -5.3461  -0.5021
 R6G  H311  H  HCH2   0   0.220    6.2516  -4.0098  -2.3473
 R6G  H312  H  HCH2   0   0.230    7.1437  -3.6336  -0.8825
 R6G  H1    H  HNH1   0   0.346    3.5806   5.5518  -0.0192
 R6G  H291  H  HCH2   0   0.220    6.0979   4.2725  -0.6932
 R6G  H292  H  HCH2   0   0.188    5.3288   5.4624  -1.7289
 R6G  HA    H  HCR6   0   0.272    5.7525  -1.8918  -1.2138
 R6G  H4    H  HCR6   0   0.239    1.3515  -2.6398   0.8709
 R6G  H211  H  HCH3   0   0.240    2.6761  -5.6479  -0.1814
 R6G  H212  H  HCH3   0   0.244    3.3932  -5.3718   1.3989
 R6G  H213  H  HCH3   0   0.258    1.7200  -4.9185   1.0973
 R6G  H13   H  HCR6   0   0.237    0.5091   2.3423   0.2759
 R6G  H10   H  HCR6   0   0.251    5.1012   2.5113  -1.6248
 R6G  H201  H  HCH3   0   0.239    1.2034   5.4361  -1.2908
 R6G  H202  H  HCH3   0   0.252    0.1013   4.5951  -0.1946
 R6G  H203  H  HCH3   0   0.241    1.4626   5.5000   0.4428
 R6G  H15   H  HCR6   0   0.252   -0.2276  -0.2947  -1.3533
 R6G  H16   H  HCR6   0   0.257   -2.5813  -0.6028  -0.8043
 R6G  H18   H  HCR6   0   0.247   -1.5847  -0.4938   3.3643
 R6G  HB    H  HNH1   0   0.404   -4.3320   0.2561   0.0966
 R6G  H241  H  HCH2   0   0.234   -6.2447  -1.4754   1.4308
 R6G  H242  H  HCH2   0   0.230   -6.3540   0.1992   1.9476
 R6G  H251  H  HCH2   0   0.229   -6.6231   0.9188  -0.4311
 R6G  H252  H  HCH2   0   0.230   -6.4893  -0.7519  -0.9541
 R6G  H261  H  HCH2   0   0.217   -8.5280  -1.3326   0.3605
 R6G  H262  H  HCH2   0   0.218   -8.6622   0.3255   0.9076
 R6G  H271  H  HCH2   0   0.215   -8.9425   1.0937  -1.4493
 R6G  H272  H  HCH2   0   0.215   -8.7737  -0.5539  -2.0152
 R6G  H301  H  HCH3   0   0.220    5.3955   7.1191   0.1776
 R6G  H302  H  HCH3   0   0.224    6.1916   5.9056   1.1824
 R6G  H303  H  HCH3   0   0.230    6.9980   6.5321  -0.2569
 R6G  H321  H  HCH3   0   0.234    7.3983  -6.0704  -0.3850
 R6G  H322  H  HCH3   0   0.231    6.4986  -6.4640  -1.8546
 R6G  H323  H  HCH3   0   0.243    8.0580  -5.6537  -1.9671
 R6G  HO1   H  HOH1   0   0.452  -13.2590   0.2427  -2.8099
 R6G  H11   H  HCR6   0   0.206    3.2982   4.2548  -2.0117
 R6G  C21   C  CH3    0  -0.758    2.7150  -4.9447   0.6557
 R6G  C29   C  CH2    0  -0.274    5.4178   5.1271  -0.6828

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
 R6G  C    O     single    1.412  0.020  1.412
 R6G  C    C28   single    1.516  0.020  1.516
 R6G  C    HC1   single    0.970  0.020  1.090
 R6G  C    HC2   single    0.970  0.020  1.090
 R6G  O    HO1   single    0.850  0.020  0.980
 R6G  N    C6    single    1.365  0.020  1.365
 R6G  N    C31   single    1.445  0.020  1.445
 R6G  N    H     single    0.860  0.020  1.020
 R6G  N1   C11   single    1.471  0.020  1.471
 R6G  N1   C29   single    1.455  0.020  1.455
 R6G  N1   H1    single    0.890  0.020  1.040
 R6G  C1   C2    aromatic  1.385  0.020  1.385
 R6G  C1   C6    aromatic  1.399  0.020  1.399
 R6G  C1   HA    single    0.930  0.020  1.080
 R6G  C2   C3    aromatic  1.391  0.020  1.391
 R6G  C2   O1    single    1.353  0.020  1.353
 R6G  C3   C4    aromatic  1.399  0.020  1.399
 R6G  C3   C7    single    1.444  0.020  1.444
 R6G  C4   C5    aromatic  1.379  0.020  1.379
 R6G  C4   H4    single    0.930  0.020  1.080
 R6G  C5   C6    aromatic  1.418  0.020  1.418
 R6G  C5   C21   single    1.501  0.020  1.501
 R6G  C7   C8    double    1.355  0.020  1.355
 R6G  C7   C14   single    1.484  0.020  1.484
 R6G  C8   C9    single    1.449  0.020  1.449
 R6G  C8   C13   single    1.448  0.020  1.448
 R6G  C9   O1    single    1.366  0.020  1.366
 R6G  C9   C10   double    1.338  0.020  1.338
 R6G  C10  C11   single    1.498  0.020  1.498
 R6G  C10  H10   single    0.930  0.020  1.080
 R6G  C11  H11   single    0.970  0.020  1.090
 R6G  C11  C12   single    1.509  0.020  1.509
 R6G  C12  C13   double    1.339  0.020  1.339
 R6G  C12  C20   single    1.498  0.020  1.498
 R6G  C13  H13   single    0.930  0.020  1.080
 R6G  C14  C15   aromatic  1.394  0.020  1.394
 R6G  C14  C19   aromatic  1.399  0.020  1.399
 R6G  C15  C16   aromatic  1.384  0.020  1.384
 R6G  C15  H15   single    0.930  0.020  1.080
 R6G  C16  C17   aromatic  1.392  0.020  1.392
 R6G  C16  H16   single    0.930  0.020  1.080
 R6G  C17  C18   aromatic  1.389  0.020  1.389
 R6G  C17  C23   single    1.495  0.020  1.495
 R6G  C18  C19   aromatic  1.391  0.020  1.391
 R6G  C18  H18   single    0.930  0.020  1.080
 R6G  C19  C22   single    1.526  0.020  1.526
 R6G  C20  H201  single    0.970  0.020  1.090
 R6G  C20  H202  single    0.970  0.020  1.090
 R6G  C20  H203  single    0.970  0.020  1.090
 R6G  C21  H211  single    0.970  0.020  1.090
 R6G  C21  H212  single    0.970  0.020  1.090
 R6G  C21  H213  single    0.970  0.020  1.090
 R6G  C22  O2    deloc     1.247  0.020  1.247
 R6G  C22  O3    deloc     1.242  0.020  1.242
 R6G  C23  O4    double    1.225  0.020  1.225
 R6G  C23  N2    single    1.341  0.020  1.341
 R6G  N2   C24   single    1.449  0.020  1.449
 R6G  N2   HB    single    0.860  0.020  1.020
 R6G  C24  C25   single    1.520  0.020  1.520
 R6G  C24  H241  single    0.970  0.020  1.090
 R6G  C24  H242  single    0.970  0.020  1.090
 R6G  C25  C26   single    1.523  0.020  1.523
 R6G  C25  H251  single    0.970  0.020  1.090
 R6G  C25  H252  single    0.970  0.020  1.090
 R6G  C26  C27   single    1.523  0.020  1.523
 R6G  C26  H261  single    0.970  0.020  1.090
 R6G  C26  H262  single    0.970  0.020  1.090
 R6G  C27  C28   single    1.523  0.020  1.523
 R6G  C27  H271  single    0.970  0.020  1.090
 R6G  C27  H272  single    0.970  0.020  1.090
 R6G  C28  H281  single    0.970  0.020  1.090
 R6G  C28  H282  single    0.970  0.020  1.090
 R6G  C29  C30   single    1.518  0.020  1.518
 R6G  C29  H291  single    0.970  0.020  1.090
 R6G  C29  H292  single    0.970  0.020  1.090
 R6G  C30  H301  single    0.970  0.020  1.090
 R6G  C30  H302  single    0.970  0.020  1.090
 R6G  C30  H303  single    0.970  0.020  1.090
 R6G  C31  C32   single    1.517  0.020  1.517
 R6G  C31  H311  single    0.970  0.020  1.090
 R6G  C31  H312  single    0.970  0.020  1.090
 R6G  C32  H321  single    0.970  0.020  1.090
 R6G  C32  H322  single    0.970  0.020  1.090
 R6G  C32  H323  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
 R6G  HC2   C    HC1   106.55  3.000
 R6G  HC2   C    C28   109.15  3.000
 R6G  HC1   C    C28   109.12  3.000
 R6G  HC2   C    O     111.27  3.000
 R6G  HC1   C    O     111.32  3.000
 R6G  C28   C    O     109.36  3.000
 R6G  HO1   O    C     108.05  3.000
 R6G  H     N    C31   114.96  3.000
 R6G  H     N    C6    115.96  3.000
 R6G  C31   N    C6    122.82  3.000
 R6G  H1    N1   C29   106.77  3.000
 R6G  H1    N1   C11   107.65  3.000
 R6G  C29   N1   C11   113.41  3.000
 R6G  HA    C1   C6    121.19  3.000
 R6G  HA    C1   C2    118.78  3.000
 R6G  C6    C1   C2    120.03  3.000
 R6G  O1    C2   C3    121.39  3.000
 R6G  O1    C2   C1    116.50  3.000
 R6G  C3    C2   C1    122.11  3.000
 R6G  C7    C3   C4    124.35  3.000
 R6G  C7    C3   C2    118.73  3.000
 R6G  C4    C3   C2    116.91  3.000
 R6G  H4    C4   C5    118.36  3.000
 R6G  H4    C4   C3    118.54  3.000
 R6G  C5    C4   C3    123.10  3.000
 R6G  C21   C5   C6    120.32  3.000
 R6G  C21   C5   C4    120.97  3.000
 R6G  C6    C5   C4    118.70  3.000
 R6G  C5    C6   C1    119.15  3.000
 R6G  C5    C6   N     119.58  3.000
 R6G  C1    C6   N     121.26  3.000
 R6G  C14   C7   C8    121.23  3.000
 R6G  C14   C7   C3    119.17  3.000
 R6G  C8    C7   C3    119.16  3.000
 R6G  C13   C8   C9    115.39  3.000
 R6G  C13   C8   C7    124.23  3.000
 R6G  C9    C8   C7    120.37  3.000
 R6G  C10   C9   O1    118.04  3.000
 R6G  C10   C9   C8    123.13  3.000
 R6G  O1    C9   C8    118.81  3.000
 R6G  C9    O1   C2    121.49  3.000
 R6G  H10   C10  C11   118.06  3.000
 R6G  H10   C10  C9    119.00  3.000
 R6G  C11   C10  C9    122.94  3.000
 R6G  H11   C11  C12   107.10  3.000
 R6G  C12   C11  C10   112.52  3.000
 R6G  H11   C11  C10   107.98  3.000
 R6G  C12   C11  N1    109.37  3.000
 R6G  H11   C11  N1    108.94  3.000
 R6G  C10   C11  N1    110.79  3.000
 R6G  C20   C12  C13   121.24  3.000
 R6G  C20   C12  C11   116.64  3.000
 R6G  C13   C12  C11   122.12  3.000
 R6G  H13   C13  C12   119.02  3.000
 R6G  H13   C13  C8    117.29  3.000
 R6G  C12   C13  C8    123.68  3.000
 R6G  C19   C14  C15   119.33  3.000
 R6G  C19   C14  C7    124.31  3.000
 R6G  C15   C14  C7    116.35  3.000
 R6G  H15   C15  C16   119.33  3.000
 R6G  H15   C15  C14   119.33  3.000
 R6G  C16   C15  C14   121.35  3.000
 R6G  H16   C16  C17   121.39  3.000
 R6G  H16   C16  C15   118.83  3.000
 R6G  C17   C16  C15   119.76  3.000
 R6G  C23   C17  C18   118.55  3.000
 R6G  C23   C17  C16   122.63  3.000
 R6G  C18   C17  C16   118.81  3.000
 R6G  H18   C18  C19   118.38  3.000
 R6G  H18   C18  C17   119.51  3.000
 R6G  C19   C18  C17   122.11  3.000
 R6G  C22   C19  C18   118.96  3.000
 R6G  C22   C19  C14   122.41  3.000
 R6G  C18   C19  C14   118.63  3.000
 R6G  H203  C20  H202  107.00  3.000
 R6G  H203  C20  H201  106.71  3.000
 R6G  H202  C20  H201  108.17  3.000
 R6G  H203  C20  C12   112.12  3.000
 R6G  H202  C20  C12   111.41  3.000
 R6G  H201  C20  C12   111.18  3.000
 R6G  O3    C22  O2    127.15  3.000
 R6G  O3    C22  C19   116.47  3.000
 R6G  O2    C22  C19   116.38  3.000
 R6G  N2    C23  O4    122.51  3.000
 R6G  N2    C23  C17   116.16  3.000
 R6G  O4    C23  C17   121.33  3.000
 R6G  HB    N2   C24   117.41  3.000
 R6G  HB    N2   C23   119.19  3.000
 R6G  C24   N2   C23   122.82  3.000
 R6G  H242  C24  H241  106.78  3.000
 R6G  H242  C24  C25   109.92  3.000
 R6G  H241  C24  C25   109.87  3.000
 R6G  H242  C24  N2    110.56  3.000
 R6G  H241  C24  N2    109.02  3.000
 R6G  C25   C24  N2    110.61  3.000
 R6G  H252  C25  H251  106.61  3.000
 R6G  H252  C25  C26   109.53  3.000
 R6G  H251  C25  C26   109.43  3.000
 R6G  H252  C25  C24   109.38  3.000
 R6G  H251  C25  C24   109.64  3.000
 R6G  C26   C25  C24   112.09  3.000
 R6G  H262  C26  H261  106.18  3.000
 R6G  H262  C26  C27   109.44  3.000
 R6G  H261  C26  C27   109.48  3.000
 R6G  H262  C26  C25   109.65  3.000
 R6G  H261  C26  C25   109.27  3.000
 R6G  C27   C26  C25   112.62  3.000
 R6G  H272  C27  H271  106.05  3.000
 R6G  H272  C27  C28   109.48  3.000
 R6G  H271  C27  C28   109.48  3.000
 R6G  H272  C27  C26   109.26  3.000
 R6G  H271  C27  C26   109.33  3.000
 R6G  C28   C27  C26   113.00  3.000
 R6G  H282  C28  H281  106.77  3.000
 R6G  H282  C28  C27   109.44  3.000
 R6G  H281  C28  C27   109.63  3.000
 R6G  H282  C28  C     109.55  3.000
 R6G  H281  C28  C     109.47  3.000
 R6G  C27   C28  C     111.86  3.000
 R6G  H303  C30  H302  108.07  3.000
 R6G  H303  C30  H301  107.64  3.000
 R6G  H302  C30  H301  107.97  3.000
 R6G  H303  C30  C29   110.52  3.000
 R6G  H302  C30  C29   111.06  3.000
 R6G  H301  C30  C29   111.43  3.000
 R6G  H312  C31  H311  106.52  3.000
 R6G  H312  C31  C32   109.32  3.000
 R6G  H311  C31  C32   109.81  3.000
 R6G  H312  C31  N     109.40  3.000
 R6G  H311  C31  N     111.31  3.000
 R6G  C32   C31  N     110.39  3.000
 R6G  H323  C32  H322  107.73  3.000
 R6G  H323  C32  H321  108.08  3.000
 R6G  H322  C32  H321  108.22  3.000
 R6G  H323  C32  C31   110.13  3.000
 R6G  H322  C32  C31   111.32  3.000
 R6G  H321  C32  C31   111.23  3.000
 R6G  H213  C21  H212  107.49  3.000
 R6G  H213  C21  H211  107.06  3.000
 R6G  H212  C21  H211  106.93  3.000
 R6G  H213  C21  C5    110.78  3.000
 R6G  H212  C21  C5    111.95  3.000
 R6G  H211  C21  C5    112.34  3.000
 R6G  H292  C29  H291  106.21  3.000
 R6G  H292  C29  C30   109.54  3.000
 R6G  H291  C29  C30   108.83  3.000
 R6G  H292  C29  N1    112.10  3.000
 R6G  H291  C29  N1    109.15  3.000
 R6G  C30   C29  N1    110.85  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
 R6G  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 R6G  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 R6G  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 R6G  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 R6G  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 R6G  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 R6G  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 R6G  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 R6G  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 R6G  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 R6G  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 R6G  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 R6G  CONST_13  C16   C15  C14  C7    180.00   0.0  0
 R6G  CONST_14  C18   C19  C14  C7    180.00   0.0  0
 R6G  CONST_15  C2    C1   C6   N     180.00   0.0  0
 R6G  CONST_16  C4    C5   C6   N     180.00   0.0  0
 R6G  CONST_17  C21   C5   C6   C1    180.00   0.0  0
 R6G  CONST_18  C21   C5   C4   C3    180.00   0.0  0
 R6G  CONST_19  C22   C19  C14  C7      0.00   0.0  0
 R6G  CONST_20  C22   C19  C14  C15   180.00   0.0  0
 R6G  CONST_21  C23   C17  C16  C15   180.00   0.0  0
 R6G  CONST_22  C22   C19  C18  C17   180.00   0.0  0
 R6G  CONST_23  C23   C17  C18  C19   180.00   0.0  0
 R6G  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 R6G  CONST_25  HA    C1   C2   C3    180.00   0.0  0
 R6G  CONST_26  H15   C15  C14  C7      0.00   0.0  0
 R6G  CONST_27  H16   C16  C15  C14   180.00   0.0  0
 R6G  CONST_28  H18   C18  C19  C14   180.00   0.0  0
 R6G  CONST_29  C31   N    C6   C1      0.00   0.0  0
 R6G  CONST_30  C31   N    C6   C5    180.00   0.0  0
 R6G  CONST_32  C24   N2   C23  C17   180.00   0.0  0
 R6G  CONST_33  HB    N2   C23  C17     0.00   0.0  0
 R6G  CONST_34  C24   N2   C23  O4      0.00   0.0  0
 R6G  Var_01    C8    C7   C3   C2      0.00  30.0  1
 R6G  Var_02    C8    C9   O1   C2     -1.93  30.0  1
 R6G  Var_03    C9    C8   C7   C3     -1.57  30.0  1
 R6G  Var_04    C15   C14  C7   C3    -92.44  30.0  2
 R6G  Var_05    O1    C9   C8   C7      2.55  30.0  1
 R6G  Var_06    C12   C13  C8   C7    177.98  30.0  1
 R6G  Var_07    C11   C10  C9   C8      2.88  30.0  1
 R6G  Var_08    C11   C12  C13  C8     -0.44  30.0  1
 R6G  Var_09    O2    C22  C19  C14   176.22  30.0  2
 R6G  Var_10    O4    C23  C17  C16   152.19  30.0  2
 R6G  Var_11    H211  C21  C5   C4    120.05  30.0  2
 R6G  Var_12    H201  C20  C12  C11    46.41  30.0  3
 R6G  Var_13    C32   C31  N    C6   -177.16  30.0  3
 R6G  Var_14    C30   C29  N1   C11   170.96  30.0  3
 R6G  Var_15    C26   C27  C28  C     179.48  30.0  1
 R6G  Var_16    C27   C28  C    O     179.47  30.0  3
 R6G  Var_17    C25   C24  N2   C23  -169.10  30.0  3
 R6G  Var_18    C26   C25  C24  N2    178.17  30.0  3
 R6G  Var_19    C27   C26  C25  C24   179.36  30.0  3
 R6G  Var_20    C28   C27  C26  C25   178.41  30.0  3
 R6G  Var_21    H321  C32  C31  N     -59.33  30.0  3
 R6G  Var_22    H301  C30  C29  N1    -61.06  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
 R6G  chir_01  C11  N1  C10  C12  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
 R6G  plan-1  C7   0.020
 R6G  plan-1  C14  0.020
 R6G  plan-1  C15  0.020
 R6G  plan-1  C16  0.020
 R6G  plan-1  C17  0.020
 R6G  plan-1  C18  0.020
 R6G  plan-1  C19  0.020
 R6G  plan-1  C22  0.020
 R6G  plan-1  C23  0.020
 R6G  plan-1  H15  0.020
 R6G  plan-1  H16  0.020
 R6G  plan-1  H18  0.020
 R6G  plan-2  N    0.020
 R6G  plan-2  C1   0.020
 R6G  plan-2  C2   0.020
 R6G  plan-2  C3   0.020
 R6G  plan-2  C4   0.020
 R6G  plan-2  C5   0.020
 R6G  plan-2  C6   0.020
 R6G  plan-2  C7   0.020
 R6G  plan-2  O1   0.020
 R6G  plan-2  HA   0.020
 R6G  plan-2  H4   0.020
 R6G  plan-2  C21  0.020
 R6G  plan-3  C17  0.020
 R6G  plan-3  C23  0.020
 R6G  plan-3  O4   0.020
 R6G  plan-3  N2   0.020
 R6G  plan-3  C24  0.020
 R6G  plan-3  HB   0.020
 R6G  plan-4  N    0.020
 R6G  plan-4  C6   0.020
 R6G  plan-4  C31  0.020
 R6G  plan-4  H    0.020
 R6G  plan-5  C19  0.020
 R6G  plan-5  C22  0.020
 R6G  plan-5  O2   0.020
 R6G  plan-5  O3   0.020

