# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 17:21:06 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4C[C@@H]5CC[C@H](C4)N5C
#
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
 G34  G34  '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate'  ligand  83  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G34
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
 G34  C8    C  CH2   0  -0.457   7.6552  -5.1349   6.3701
 G34  C5    C  CT    0  -0.086   5.0506  -4.6624   4.9461
 G34  C6    C  CH1   0  -0.231   5.2130  -4.4333   6.4726
 G34  N1    N  NT    0  -0.400  -0.3705   3.2048   6.8039
 G34  C2    C  CH2   0  -0.560   7.2504  -7.8597   5.0481
 G34  C4    C  CR15  0  -0.359   6.0946  -5.7357   4.5430
 G34  O2    O  OH1   0  -0.651   9.1321  -4.3387   1.7659
 G34  C1    C  CH2   0  -0.441   8.2564  -6.8104   4.5976
 G34  C3    C  CR5   0   0.415   5.9164  -7.1488   5.1005
 G34  C7    C  CH2   0  -0.429   6.6573  -4.0826   6.8332
 G34  C9    C  CR5   0  -0.076   7.5860  -5.4475   4.8626
 G34  C10   C  CH1   0  -0.275   8.2723  -4.3365   4.0225
 G34  C11   C  CH1   0   0.121   7.9350  -4.4332   2.5071
 G34  C12   C  CT    0  -0.183   6.9070  -3.3870   1.9856
 G34  C13   C  CH2   0  -0.454   5.5065  -3.5589   2.6206
 G34  C14   C  CH1   0   0.090   5.3324  -3.3663   4.1347
 G34  C15   C  CH3   0  -0.672   3.6353  -5.1555   4.6062
 G34  C16   C  CH3   0  -0.659   4.2537  -3.4475   7.1373
 G34  C17   C  CH3   0  -0.644   9.7848  -4.3156   4.2712
 G34  C18   C  CH3   0  -0.676   6.6861  -3.6389   0.4893
 G34  C19   C  C1    0  -0.089   7.4176  -1.9919   2.2383
 G34  C20   C  C2    0  -0.527   7.7400  -1.0814   1.3270
 G34  O3    O  O2    0  -0.469   4.2013  -2.4866   4.3195
 G34  C21   C  C     0   0.613   4.3821  -1.2083   4.5967
 G34  O4    O  O     0  -0.430   5.4470  -0.6733   4.7733
 G34  C22   C  CH2   0  -0.673   3.0570  -0.4962   4.6694
 G34  S1    S  S2    0   0.023   3.3021   1.1746   5.3136
 G34  C23   C  CH1   0  -0.402   1.5961   1.8006   5.2033
 G34  C24   C  CH2   0  -0.370   0.6355   1.1021   6.1637
 G34  C25   C  CH1   0  -0.108  -0.6774   1.8774   6.2720
 G34  C26   C  CH2   0  -0.448  -1.3145   2.1388   4.8862
 G34  C27   C  CH2   0  -0.449  -0.6971   3.4845   4.4537
 G34  C28   C  CH1   0  -0.114   0.2228   3.8588   5.6391
 G34  C29   C  CH2   0  -0.379   1.6375   3.3078   5.4576
 G34  H81   H  HCH2  0   0.262   8.6661  -4.8352   6.6512
 G34  H82   H  HCH2  0   0.258   7.4627  -6.0523   6.9382
 G34  H6    H  HCH1  0   0.256   4.9955  -5.4073   6.9266
 G34  H21   H  HCH2  0   0.277   7.4708  -8.2676   6.0371
 G34  H22   H  HCH2  0   0.277   7.1822  -8.7141   4.3711
 G34  H4    H  HCR5  0   0.267   5.9988  -5.9298   3.4640
 G34  HO2   H  HOH1  0   0.438   8.9763  -4.7030   0.8905
 G34  H11A  H  HCH2  0   0.252   9.2078  -6.8965   5.1228
 G34  H12   H  HCH2  0   0.241   8.4684  -6.9261   3.5319
 G34  H71   H  HCH2  0   0.239   6.7333  -3.9825   7.9196
 G34  H72   H  HCH2  0   0.205   6.9182  -3.0951   6.4370
 G34  H10   H  HCH1  0   0.222   7.9289  -3.3766   4.4091
 G34  H11   H  HCH1  0   0.191   7.4882  -5.4173   2.3075
 G34  H131  H  HCH2  0   0.233   5.1117  -4.5325   2.3167
 G34  H132  H  HCH2  0   0.252   4.8629  -2.8329   2.1190
 G34  H14   H  HCH1  0   0.248   6.1961  -2.8580   4.5502
 G34  H151  H  HCH3  0   0.267   3.3410  -5.9841   5.2417
 G34  H152  H  HCH3  0   0.231   2.8920  -4.3721   4.7321
 G34  H153  H  HCH3  0   0.212   3.5735  -5.5005   3.5717
 G34  H161  H  HCH3  0   0.226   4.2972  -3.5895   8.2187
 G34  H162  H  HCH3  0   0.210   4.5210  -2.4065   6.9563
 G34  H163  H  HCH3  0   0.226   3.2174  -3.5928   6.8338
 G34  H171  H  HCH3  0   0.232  10.2423  -3.4549   3.7862
 G34  H172  H  HCH3  0   0.225   9.9962  -4.2212   5.3350
 G34  H173  H  HCH3  0   0.223  10.2912  -5.2089   3.9095
 G34  H181  H  HCH3  0   0.238   5.8940  -2.9967   0.1023
 G34  H182  H  HCH3  0   0.225   7.5718  -3.4507  -0.1170
 G34  H183  H  HCH3  0   0.229   6.3752  -4.6725   0.3220
 G34  H19   H  H     0   0.238   7.5217  -1.6980   3.2781
 G34  H201  H  H     0   0.227   8.0908  -0.1025   1.6282
 G34  H202  H  H     0   0.219   7.6712  -1.2566   0.2612
 G34  H221  H  HCH2  0   0.285   2.3687  -1.0684   5.2938
 G34  H222  H  HCH2  0   0.287   2.6212  -0.4548   3.6667
 G34  H23   H  HCH1  0   0.259   1.2660   1.6292   4.1743
 G34  H241  H  HCH2  0   0.224   1.0880   1.0364   7.1565
 G34  H242  H  HCH2  0   0.224   0.4357   0.0819   5.8267
 G34  H25   H  HCH1  0   0.229  -1.3529   1.3455   6.9459
 G34  H261  H  HCH2  0   0.236  -2.3993   2.2151   4.9728
 G34  H262  H  HCH2  0   0.228  -1.1131   1.3316   4.1795
 G34  H271  H  HCH2  0   0.233  -0.1474   3.4185   3.5130
 G34  H272  H  HCH2  0   0.235  -1.4677   4.2438   4.3133
 G34  H28   H  HCH1  0   0.230   0.2779   4.9377   5.7991
 G34  H291  H  HCH2  0   0.243   2.1357   3.8118   4.6264
 G34  H292  H  HCH2  0   0.226   2.2104   3.5253   6.3642
 G34  H301  H  HCH3  0   0.222  -1.9449   3.3534   8.1621
 G34  H302  H  HCH3  0   0.196  -2.3591   4.0071   6.5750
 G34  H303  H  HCH3  0   0.221  -1.2661   4.8925   7.6444
 G34  O1    O  O     0  -0.357   4.9045  -7.6693   5.5027
 G34  C30   C  CH3   0  -0.513  -1.5443   3.8943   7.3037

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
 G34  C8   C7    single  1.522  0.020  1.522
 G34  C8   C9    single  1.541  0.020  1.541
 G34  C8   H81   single  0.970  0.020  1.090
 G34  C8   H82   single  0.970  0.020  1.090
 G34  C5   C6    single  1.552  0.020  1.552
 G34  C5   C4    single  1.551  0.020  1.551
 G34  C5   C14   single  1.555  0.020  1.555
 G34  C5   C15   single  1.537  0.020  1.537
 G34  C6   C7    single  1.529  0.020  1.529
 G34  C6   C16   single  1.528  0.020  1.528
 G34  C6   H6    single  0.970  0.020  1.090
 G34  N1   C28   single  1.462  0.020  1.462
 G34  N1   C25   single  1.462  0.020  1.462
 G34  N1   C30   single  1.450  0.020  1.450
 G34  C2   C1    single  1.522  0.020  1.522
 G34  C2   C3    single  1.513  0.020  1.513
 G34  C2   H21   single  0.970  0.020  1.090
 G34  C2   H22   single  0.970  0.020  1.090
 G34  C4   C9    single  1.552  0.020  1.552
 G34  C4   C3    single  1.529  0.020  1.529
 G34  C4   H4    single  0.970  0.020  1.090
 G34  O1   C3    double  1.207  0.020  1.207
 G34  O2   C11   single  1.411  0.020  1.411
 G34  O2   HO2   single  0.850  0.020  0.980
 G34  C1   C9    single  1.542  0.020  1.542
 G34  C1   H11A  single  0.970  0.020  1.090
 G34  C1   H12   single  0.970  0.020  1.090
 G34  C7   H71   single  0.970  0.020  1.090
 G34  C7   H72   single  0.970  0.020  1.090
 G34  C9   C10   single  1.553  0.020  1.553
 G34  C10  C17   single  1.533  0.020  1.533
 G34  C10  C11   single  1.555  0.020  1.555
 G34  C10  H10   single  0.970  0.020  1.090
 G34  C11  C12   single  1.557  0.020  1.557
 G34  C11  H11   single  0.970  0.020  1.090
 G34  C12  C19   single  1.507  0.020  1.507
 G34  C12  C13   single  1.547  0.020  1.547
 G34  C12  C18   single  1.533  0.020  1.533
 G34  C13  C14   single  1.536  0.020  1.536
 G34  C13  H131  single  0.970  0.020  1.090
 G34  C13  H132  single  0.970  0.020  1.090
 G34  C14  O3    single  1.445  0.020  1.445
 G34  C14  H14   single  0.970  0.020  1.090
 G34  C15  H151  single  0.970  0.020  1.090
 G34  C15  H152  single  0.970  0.020  1.090
 G34  C15  H153  single  0.970  0.020  1.090
 G34  C16  H161  single  0.970  0.020  1.090
 G34  C16  H162  single  0.970  0.020  1.090
 G34  C16  H163  single  0.970  0.020  1.090
 G34  C17  H171  single  0.970  0.020  1.090
 G34  C17  H172  single  0.970  0.020  1.090
 G34  C17  H173  single  0.970  0.020  1.090
 G34  C18  H181  single  0.970  0.020  1.090
 G34  C18  H182  single  0.970  0.020  1.090
 G34  C18  H183  single  0.970  0.020  1.090
 G34  C19  C20   double  1.328  0.020  1.328
 G34  C19  H19   single  0.930  0.020  1.080
 G34  C20  H201  single  0.930  0.020  1.080
 G34  C20  H202  single  0.930  0.020  1.080
 G34  O3   C21   single  1.320  0.020  1.320
 G34  C21  O4    double  1.205  0.020  1.205
 G34  C21  C22   single  1.506  0.020  1.506
 G34  C22  S1    single  1.807  0.020  1.807
 G34  C22  H221  single  0.970  0.020  1.090
 G34  C22  H222  single  0.970  0.020  1.090
 G34  S1   C23   single  1.821  0.020  1.821
 G34  C23  C29   single  1.529  0.020  1.529
 G34  C23  C24   single  1.527  0.020  1.527
 G34  C23  H23   single  0.970  0.020  1.090
 G34  C24  C25   single  1.528  0.020  1.528
 G34  C24  H241  single  0.970  0.020  1.090
 G34  C24  H242  single  0.970  0.020  1.090
 G34  C25  C26   single  1.548  0.020  1.548
 G34  C25  H25   single  0.970  0.020  1.090
 G34  C26  C27   single  1.542  0.020  1.542
 G34  C26  H261  single  0.970  0.020  1.090
 G34  C26  H262  single  0.970  0.020  1.090
 G34  C27  C28   single  1.546  0.020  1.546
 G34  C27  H271  single  0.970  0.020  1.090
 G34  C27  H272  single  0.970  0.020  1.090
 G34  C28  C29   single  1.529  0.020  1.529
 G34  C28  H28   single  0.970  0.020  1.090
 G34  C29  H291  single  0.970  0.020  1.090
 G34  C29  H292  single  0.970  0.020  1.090
 G34  C30  H301  single  0.970  0.020  1.090
 G34  C30  H302  single  0.970  0.020  1.090
 G34  C30  H303  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
 G34  H82   C8   H81   105.01  3.000
 G34  H82   C8   C9    109.23  3.000
 G34  H81   C8   C9    110.45  3.000
 G34  H82   C8   C7    107.80  3.000
 G34  H81   C8   C7    109.81  3.000
 G34  C9    C8   C7    114.10  3.000
 G34  C15   C5   C14   108.60  3.000
 G34  C15   C5   C4    109.90  3.000
 G34  C14   C5   C4    108.62  3.000
 G34  C15   C5   C6    111.18  3.000
 G34  C14   C5   C6    111.79  3.000
 G34  C4    C5   C6    106.70  3.000
 G34  H6    C6   C16   105.58  3.000
 G34  H6    C6   C7    107.06  3.000
 G34  C16   C6   C7    110.03  3.000
 G34  H6    C6   C5    104.79  3.000
 G34  C16   C6   C5    117.22  3.000
 G34  C7    C6   C5    111.38  3.000
 G34  C30   N1   C28   112.98  3.000
 G34  C30   N1   C25   112.77  3.000
 G34  C28   N1   C25   101.62  3.000
 G34  H22   C2   H21   106.36  3.000
 G34  H22   C2   C3    109.52  3.000
 G34  H21   C2   C3    108.79  3.000
 G34  H22   C2   C1    113.40  3.000
 G34  H21   C2   C1    113.09  3.000
 G34  C3    C2   C1    105.62  3.000
 G34  H4    C4   C9    108.56  3.000
 G34  H4    C4   C3    100.62  3.000
 G34  C9    C4   C3    102.03  3.000
 G34  H4    C4   C5    108.56  3.000
 G34  C3    C4   C5    117.79  3.000
 G34  C9    C4   C5    117.70  3.000
 G34  HO2   O2   C11   108.40  3.000
 G34  H12   C1   H11A  106.99  3.000
 G34  H12   C1   C9    110.22  3.000
 G34  H11A  C1   C9    111.50  3.000
 G34  H12   C1   C2    110.11  3.000
 G34  H11A  C1   C2    112.32  3.000
 G34  C9    C1   C2    105.73  3.000
 G34  O1    C3   C4    128.14  3.000
 G34  O1    C3   C2    123.25  3.000
 G34  C4    C3   C2    108.59  3.000
 G34  H72   C7   H71   105.09  3.000
 G34  H72   C7   C6    110.26  3.000
 G34  H71   C7   C6    108.71  3.000
 G34  H72   C7   C8    110.91  3.000
 G34  H71   C7   C8    108.66  3.000
 G34  C6    C7   C8    112.87  3.000
 G34  C10   C9   C1    110.32  3.000
 G34  C10   C9   C4    116.50  3.000
 G34  C1    C9   C4    102.61  3.000
 G34  C10   C9   C8    111.36  3.000
 G34  C1    C9   C8    109.14  3.000
 G34  C4    C9   C8    106.39  3.000
 G34  H10   C10  C17   103.96  3.000
 G34  H10   C10  C11   109.38  3.000
 G34  C17   C10  C11   111.89  3.000
 G34  H10   C10  C9    107.39  3.000
 G34  C11   C10  C9    112.75  3.000
 G34  C17   C10  C9    110.99  3.000
 G34  H11   C11  C12   105.82  3.000
 G34  H11   C11  C10   108.71  3.000
 G34  C12   C11  C10   115.33  3.000
 G34  H11   C11  O2    108.02  3.000
 G34  C12   C11  O2    109.83  3.000
 G34  C10   C11  O2    108.88  3.000
 G34  C19   C12  C18   111.38  3.000
 G34  C18   C12  C13   104.59  3.000
 G34  C19   C12  C13   109.93  3.000
 G34  C18   C12  C11   108.15  3.000
 G34  C13   C12  C11   112.68  3.000
 G34  C19   C12  C11   110.01  3.000
 G34  H132  C13  H131  104.56  3.000
 G34  H132  C13  C14   107.61  3.000
 G34  H131  C13  C14   110.16  3.000
 G34  H132  C13  C12   105.73  3.000
 G34  H131  C13  C12   108.16  3.000
 G34  C14   C13  C12   119.55  3.000
 G34  H14   C14  O3    106.80  3.000
 G34  H14   C14  C13   110.24  3.000
 G34  O3    C14  C13   106.93  3.000
 G34  H14   C14  C5    109.57  3.000
 G34  O3    C14  C5    107.39  3.000
 G34  C13   C14  C5    115.49  3.000
 G34  H153  C15  H152  107.37  3.000
 G34  H153  C15  H151  107.35  3.000
 G34  H152  C15  H151  107.28  3.000
 G34  H153  C15  C5    111.28  3.000
 G34  H152  C15  C5    111.89  3.000
 G34  H151  C15  C5    111.43  3.000
 G34  H163  C16  H162  108.32  3.000
 G34  H163  C16  H161  107.24  3.000
 G34  H162  C16  H161  106.20  3.000
 G34  H163  C16  C6    112.95  3.000
 G34  H162  C16  C6    112.96  3.000
 G34  H161  C16  C6    108.79  3.000
 G34  H173  C17  H172  107.78  3.000
 G34  H173  C17  H171  107.77  3.000
 G34  H172  C17  H171  106.57  3.000
 G34  H173  C17  C10   113.19  3.000
 G34  H172  C17  C10   110.56  3.000
 G34  H171  C17  C10   110.68  3.000
 G34  H183  C18  H182  108.03  3.000
 G34  H183  C18  H181  107.23  3.000
 G34  H182  C18  H181  106.93  3.000
 G34  H183  C18  C12   110.24  3.000
 G34  H182  C18  C12   113.42  3.000
 G34  H181  C18  C12   110.74  3.000
 G34  H19   C19  C20   116.64  3.000
 G34  H19   C19  C12   116.34  3.000
 G34  C20   C19  C12   127.01  3.000
 G34  H202  C20  H201  116.16  3.000
 G34  H202  C20  C19   123.32  3.000
 G34  H201  C20  C19   120.51  3.000
 G34  C21   O3   C14   120.61  3.000
 G34  C22   C21  O4    124.10  3.000
 G34  C22   C21  O3    110.33  3.000
 G34  O4    C21  O3    125.57  3.000
 G34  H222  C22  H221  107.03  3.000
 G34  H222  C22  S1    110.22  3.000
 G34  H221  C22  S1    111.49  3.000
 G34  H222  C22  C21   108.91  3.000
 G34  H221  C22  C21   109.55  3.000
 G34  S1    C22  C21   109.57  3.000
 G34  C23   S1   C22    99.74  3.000
 G34  H23   C23  C29   108.60  3.000
 G34  H23   C23  C24   109.26  3.000
 G34  C29   C23  C24   111.30  3.000
 G34  H23   C23  S1    106.61  3.000
 G34  C24   C23  S1    113.20  3.000
 G34  C29   C23  S1    107.67  3.000
 G34  H242  C24  H241  107.43  3.000
 G34  H242  C24  C25   109.78  3.000
 G34  H241  C24  C25   108.77  3.000
 G34  H242  C24  C23   110.37  3.000
 G34  H241  C24  C23   109.77  3.000
 G34  C25   C24  C23   110.66  3.000
 G34  H25   C25  C26   112.34  3.000
 G34  H25   C25  C24   109.14  3.000
 G34  C26   C25  C24   112.07  3.000
 G34  H25   C25  N1    110.33  3.000
 G34  C26   C25  N1    104.99  3.000
 G34  C24   C25  N1    107.82  3.000
 G34  H262  C26  H261  106.65  3.000
 G34  H262  C26  C27   112.94  3.000
 G34  H261  C26  C27   111.06  3.000
 G34  H262  C26  C25   112.27  3.000
 G34  H261  C26  C25   110.49  3.000
 G34  C27   C26  C25   103.51  3.000
 G34  H272  C27  H271  106.67  3.000
 G34  H272  C27  C28   110.52  3.000
 G34  H271  C27  C28   112.06  3.000
 G34  H272  C27  C26   111.14  3.000
 G34  H271  C27  C26   112.98  3.000
 G34  C28   C27  C26   103.55  3.000
 G34  H28   C28  C29   109.07  3.000
 G34  H28   C28  C27   112.42  3.000
 G34  C29   C28  C27   111.85  3.000
 G34  H28   C28  N1    110.23  3.000
 G34  C29   C28  N1    107.99  3.000
 G34  C27   C28  N1    105.13  3.000
 G34  H292  C29  H291  107.45  3.000
 G34  H292  C29  C28   108.33  3.000
 G34  H291  C29  C28   110.24  3.000
 G34  H292  C29  C23   110.36  3.000
 G34  H291  C29  C23   109.92  3.000
 G34  C28   C29  C23   110.48  3.000
 G34  H303  C30  H302  107.60  3.000
 G34  H303  C30  H301  107.56  3.000
 G34  H302  C30  H301  107.48  3.000
 G34  H303  C30  N1    109.65  3.000
 G34  H302  C30  N1    114.86  3.000
 G34  H301  C30  N1    109.43  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
 G34  Var_01  C9    C8   C7   C6    55.34  30.0  1
 G34  Var_02  C1    C2   C3   C4     6.03  30.0  1
 G34  Var_03  C9    C1   C2   C3    18.72  30.0  1
 G34  Var_04  C28   C27  C26  C25   -0.31  30.0  3
 G34  Var_05  H301  C30  N1   C25   64.84  30.0  3
 G34  Var_06  O4    C21  O3   C14   -3.19  30.0  3
 G34  Var_07  H201  C20  C19  C12  179.49   0.0  2
 G34  Var_08  H221  C22  S1   C23  -61.47  30.0  2
 G34  Var_09  S1    C22  C21  O3   170.71  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
 G34  chir_01  C5   C4   C6   C15  positiv
 G34  chir_02  C6   C5   C7   C16  negativ
 G34  chir_03  C4   C3   C9   C5   positiv
 G34  chir_04  C9   C1   C4   C8   negativ
 G34  chir_05  C10  C9   C17  C11  negativ
 G34  chir_06  C11  O2   C10  C12  negativ
 G34  chir_07  C12  C13  C19  C11  negativ
 G34  chir_08  C14  O3   C5   C13  negativ
 G34  chir_09  C23  S1   C29  C24  positiv
 G34  chir_10  C25  N1   C26  C24  negativ
 G34  chir_11  C28  N1   C29  C27  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
 G34  plan-1  C2    0.020
 G34  plan-1  C4    0.020
 G34  plan-1  C3    0.020
 G34  plan-1  O1    0.020
 G34  plan-2  C12   0.020
 G34  plan-2  C19   0.020
 G34  plan-2  C20   0.020
 G34  plan-2  H19   0.020
 G34  plan-2  H201  0.020
 G34  plan-2  H202  0.020
 G34  plan-3  O3    0.020
 G34  plan-3  C21   0.020
 G34  plan-3  O4    0.020
 G34  plan-3  C22   0.020

