# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 08:45:42 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O
#
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
 SXJ  SXJ  '(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid'  ligand  78  36  .  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_SXJ
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
 SXJ  C1    C  CH3    0  -0.653  -5.5565   2.5042  -0.4482
 SXJ  C2    C  CT     0  -0.079  -4.9195   1.9363   0.8214
 SXJ  C3    C  CH3    0  -0.640  -4.9861   3.0062   1.9102
 SXJ  C4    C  CH2    0  -0.401  -5.6477   0.6763   1.2988
 SXJ  C5    C  CH2    0  -0.431  -5.4858  -0.4930   0.3358
 SXJ  C6    C  CT     0  -0.190  -4.0217  -0.8542   0.0117
 SXJ  C7    C  CH2    0  -0.411  -3.3336  -1.4769   1.2269
 SXJ  C8    C  CH2    0  -0.449  -1.8853  -1.8677   0.9435
 SXJ  C9    C  CT     0  -0.031  -1.0211  -0.6948   0.4506
 SXJ  C10   C  CH3    0  -0.695  -0.7421   0.2527   1.6447
 SXJ  C11   C  CH1    0  -0.398  -1.7782   0.0379  -0.6744
 SXJ  C13   C  CH1    0  -0.174  -3.2475   0.4134  -0.4028
 SXJ  C15   C  CH2    0  -0.397  -3.4490   1.5664   0.5870
 SXJ  C16   C  C      0   0.438  -0.9395   1.1577  -1.2336
 SXJ  O17   O  O      0  -0.436  -1.4206   2.0952  -1.8503
 SXJ  C18   C  C1     0  -0.415   0.5152   1.0702  -1.0636
 SXJ  C19   C  C      0   0.266   1.1622   0.0161  -0.5399
 SXJ  C20   C  CT     0  -0.122   0.3494  -1.2082  -0.1340
 SXJ  C21   C  CH3    0  -0.674   0.1831  -2.0693  -1.4082
 SXJ  C22   C  CH2    0  -0.441   1.0580  -2.1052   0.8968
 SXJ  C23   C  CH2    0  -0.457   2.5548  -2.2165   0.6858
 SXJ  C24   C  CH1    0  -0.183   3.1880  -0.8333   0.7017
 SXJ  C26   C  CT     0  -0.190   4.7281  -0.8908   0.9021
 SXJ  C27   C  CH3    0  -0.651   4.9973  -1.1419   2.4005
 SXJ  C28   C  CH3    0  -0.662   5.4103  -2.0154   0.1035
 SXJ  C29   C  C      0   0.478   5.3636   0.4278   0.5519
 SXJ  O30   O  OH1    0  -0.593   6.6740   0.4512   0.7909
 SXJ  C31   C  C      0  -0.154   4.6693   1.4808   0.0703
 SXJ  C32   C  CH2    0  -0.473   3.1982   1.4520  -0.2421
 SXJ  C33   C  CT     0  -0.173   2.6949   0.0224  -0.4873
 SXJ  C34   C  CH3    0  -0.659   3.2104  -0.4577  -1.8565
 SXJ  C35   C  CSP    0   0.008   5.3596   2.6956  -0.1639
 SXJ  N36   N  NS     0  -0.267   5.9221   3.6883  -0.3517
 SXJ  C37   C  C      0   0.444  -4.1235  -1.8886  -1.1494
 SXJ  O38   O  O      0  -0.601  -4.0468  -1.4627  -2.3214
 SXJ  O39   O  OC    -1  -0.606  -4.3468  -3.0735  -0.8262
 SXJ  H11   H  HCH1   0   0.288  -1.8498  -0.6668  -1.5133
 SXJ  H13   H  HCH1   0   0.216  -3.6516   0.7376  -1.3643
 SXJ  H24   H  HCH1   0   0.243   2.8004  -0.3229   1.5957
 SXJ  H1    H  HCH3   0   0.227  -5.5691   1.7948  -1.2751
 SXJ  H1A   H  HCH3   0   0.218  -6.5900   2.8079  -0.2646
 SXJ  H1B   H  HCH3   0   0.218  -5.0081   3.3871  -0.7848
 SXJ  H3    H  HCH3   0   0.218  -6.0189   3.2814   2.1372
 SXJ  H3A   H  HCH3   0   0.216  -4.5252   2.6550   2.8364
 SXJ  H3B   H  HCH3   0   0.217  -4.4623   3.9144   1.6014
 SXJ  H4    H  HCH2   0   0.210  -5.2591   0.4044   2.2872
 SXJ  H4A   H  HCH2   0   0.215  -6.7133   0.8876   1.4405
 SXJ  H5    H  HCH2   0   0.219  -5.9887  -1.3777   0.7371
 SXJ  H5A   H  HCH2   0   0.215  -5.9996  -0.2500  -0.6004
 SXJ  H7    H  HCH2   0   0.210  -3.3707  -0.7823   2.0721
 SXJ  H7A   H  HCH2   0   0.218  -3.8851  -2.3629   1.5451
 SXJ  H8    H  HCH2   0   0.229  -1.4430  -2.2899   1.8507
 SXJ  H8A   H  HCH2   0   0.225  -1.8975  -2.6741   0.2064
 SXJ  H10   H  HCH3   0   0.238   0.2104   0.0395   2.1284
 SXJ  H10A  H  HCH3   0   0.232  -0.7150   1.3038   1.3635
 SXJ  H10B  H  HCH3   0   0.239  -1.5035   0.1470   2.4163
 SXJ  H15   H  HCH2   0   0.220  -2.9145   2.4528   0.2336
 SXJ  H15A  H  HCH2   0   0.214  -3.0195   1.3249   1.5614
 SXJ  H18   H  H      0   0.240   1.0549   1.9334  -1.4344
 SXJ  H21   H  HCH3   0   0.236  -0.1696  -1.5056  -2.2700
 SXJ  H21A  H  HCH3   0   0.245   1.1356  -2.5132  -1.6980
 SXJ  H21B  H  HCH3   0   0.242  -0.5099  -2.8915  -1.2306
 SXJ  H22   H  HCH2   0   0.238   0.8959  -1.7399   1.9126
 SXJ  H22A  H  HCH2   0   0.243   0.6061  -3.0986   0.8591
 SXJ  H23   H  HCH2   0   0.247   2.9701  -2.8344   1.4845
 SXJ  H23A  H  HCH2   0   0.233   2.7887  -2.7390  -0.2443
 SXJ  H27   H  HCH3   0   0.245   6.0532  -1.3246   2.5949
 SXJ  H27A  H  HCH3   0   0.238   4.6736  -0.2978   3.0112
 SXJ  H27B  H  HCH3   0   0.244   4.4471  -2.0218   2.7336
 SXJ  H28   H  HCH3   0   0.244   5.2537  -1.9293  -0.9695
 SXJ  H28A  H  HCH3   0   0.247   6.4842  -2.0201   0.2854
 SXJ  H28B  H  HCH3   0   0.247   5.0310  -2.9861   0.4194
 SXJ  H32   H  HCH2   0   0.267   2.6312   1.9062   0.5766
 SXJ  H34   H  HCH3   0   0.239   3.0196  -1.5162  -2.0274
 SXJ  H34A  H  HCH3   0   0.247   2.7125   0.0945  -2.6538
 SXJ  H34B  H  HCH3   0   0.242   4.2820  -0.2913  -1.9631
 SXJ  HO30  H  HOH1   0   0.482   7.0832   1.2906   0.5421
 SXJ  H32A  H  HCH2   0   0.264   3.0297   2.0778  -1.1202

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
 SXJ  H1    C1    single  0.970  0.020  1.090
 SXJ  C2    C1    single  1.530  0.020  1.530
 SXJ  H1B   C1    single  0.970  0.020  1.090
 SXJ  C1    H1A   single  0.970  0.020  1.090
 SXJ  C15   C2    single  1.534  0.020  1.534
 SXJ  C2    C4    single  1.532  0.020  1.532
 SXJ  C2    C3    single  1.528  0.020  1.528
 SXJ  H3A   C3    single  0.970  0.020  1.090
 SXJ  H3B   C3    single  0.970  0.020  1.090
 SXJ  C3    H3    single  0.970  0.020  1.090
 SXJ  C5    C4    single  1.523  0.020  1.523
 SXJ  H4    C4    single  0.970  0.020  1.090
 SXJ  C4    H4A   single  0.970  0.020  1.090
 SXJ  C6    C5    single  1.542  0.020  1.542
 SXJ  C5    H5A   single  0.970  0.020  1.090
 SXJ  C5    H5    single  0.970  0.020  1.090
 SXJ  C37   C6    single  1.558  0.020  1.558
 SXJ  C7    C6    single  1.529  0.020  1.529
 SXJ  C13   C6    single  1.542  0.020  1.542
 SXJ  C8    C7    single  1.527  0.020  1.527
 SXJ  C7    H7A   single  0.970  0.020  1.090
 SXJ  C7    H7    single  0.970  0.020  1.090
 SXJ  H8A   C8    single  0.970  0.020  1.090
 SXJ  C9    C8    single  1.538  0.020  1.538
 SXJ  H8    C8    single  0.970  0.020  1.090
 SXJ  C20   C9    single  1.576  0.020  1.576
 SXJ  C9    C11   single  1.541  0.020  1.541
 SXJ  C9    C10   single  1.550  0.020  1.550
 SXJ  H10B  C10   single  0.970  0.020  1.090
 SXJ  C10   H10   single  0.970  0.020  1.090
 SXJ  C10   H10A  single  0.970  0.020  1.090
 SXJ  H11   C11   single  0.970  0.020  1.090
 SXJ  C16   C11   single  1.507  0.020  1.507
 SXJ  C11   C13   single  1.541  0.020  1.541
 SXJ  C13   H13   single  0.970  0.020  1.090
 SXJ  C13   C15   single  1.533  0.020  1.533
 SXJ  H15   C15   single  0.970  0.020  1.090
 SXJ  H15A  C15   single  0.970  0.020  1.090
 SXJ  C18   C16   single  1.467  0.020  1.467
 SXJ  C16   O17   double  1.221  0.020  1.221
 SXJ  C19   C18   double  1.343  0.020  1.343
 SXJ  H18   C18   single  0.930  0.020  1.080
 SXJ  C33   C19   single  1.534  0.020  1.534
 SXJ  C19   C20   single  1.525  0.020  1.525
 SXJ  C21   C20   single  1.547  0.020  1.547
 SXJ  C22   C20   single  1.539  0.020  1.539
 SXJ  H21   C21   single  0.970  0.020  1.090
 SXJ  H21B  C21   single  0.970  0.020  1.090
 SXJ  C21   H21A  single  0.970  0.020  1.090
 SXJ  C23   C22   single  1.516  0.020  1.516
 SXJ  H22A  C22   single  0.970  0.020  1.090
 SXJ  C22   H22   single  0.970  0.020  1.090
 SXJ  H23A  C23   single  0.970  0.020  1.090
 SXJ  H23   C23   single  0.970  0.020  1.090
 SXJ  C23   C24   single  1.521  0.020  1.521
 SXJ  C26   C24   single  1.554  0.020  1.554
 SXJ  C24   C33   single  1.546  0.020  1.546
 SXJ  C24   H24   single  0.970  0.020  1.090
 SXJ  C28   C26   single  1.539  0.020  1.539
 SXJ  C29   C26   single  1.505  0.020  1.505
 SXJ  C26   C27   single  1.543  0.020  1.543
 SXJ  H27   C27   single  0.970  0.020  1.090
 SXJ  C27   H27B  single  0.970  0.020  1.090
 SXJ  C27   H27A  single  0.970  0.020  1.090
 SXJ  H28A  C28   single  0.970  0.020  1.090
 SXJ  H28B  C28   single  0.970  0.020  1.090
 SXJ  H28   C28   single  0.970  0.020  1.090
 SXJ  O30   C29   single  1.332  0.020  1.332
 SXJ  C29   C31   double  1.350  0.020  1.350
 SXJ  HO30  O30   single  0.850  0.020  0.980
 SXJ  C35   C31   single  1.417  0.020  1.417
 SXJ  C31   C32   single  1.504  0.020  1.504
 SXJ  C33   C32   single  1.535  0.020  1.535
 SXJ  C32   H32   single  0.970  0.020  1.090
 SXJ  C32   H32A  single  0.970  0.020  1.090
 SXJ  C34   C33   single  1.540  0.020  1.540
 SXJ  H34A  C34   single  0.970  0.020  1.090
 SXJ  H34B  C34   single  0.970  0.020  1.090
 SXJ  C34   H34   single  0.970  0.020  1.090
 SXJ  N36   C35   triple  1.156  0.020  1.156
 SXJ  O38   C37   deloc   1.249  0.020  1.249
 SXJ  O39   C37   deloc   1.248  0.020  1.248

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
 SXJ  H1B   C1   H1A   107.57  3.000
 SXJ  H1A   C1   H1    107.31  3.000
 SXJ  H1B   C1   H1    107.34  3.000
 SXJ  H1A   C1   C2    110.95  3.000
 SXJ  H1B   C1   C2    110.29  3.000
 SXJ  H1    C1   C2    113.14  3.000
 SXJ  C15   C2   C4    107.76  3.000
 SXJ  C4    C2   C3    109.46  3.000
 SXJ  C15   C2   C3    108.63  3.000
 SXJ  C3    C2   C1    108.26  3.000
 SXJ  C4    C2   C1    111.48  3.000
 SXJ  C15   C2   C1    111.21  3.000
 SXJ  H3B   C3   H3A   107.72  3.000
 SXJ  H3B   C3   H3    107.60  3.000
 SXJ  H3A   C3   H3    107.67  3.000
 SXJ  H3    C3   C2    111.45  3.000
 SXJ  H3B   C3   C2    111.08  3.000
 SXJ  H3A   C3   C2    111.14  3.000
 SXJ  H4A   C4   H4    106.03  3.000
 SXJ  H4A   C4   C5    109.46  3.000
 SXJ  H4    C4   C5    109.99  3.000
 SXJ  H4A   C4   C2    110.12  3.000
 SXJ  H4    C4   C2    108.45  3.000
 SXJ  C5    C4   C2    112.57  3.000
 SXJ  H5A   C5   H5    106.10  3.000
 SXJ  H5    C5   C6    108.91  3.000
 SXJ  H5A   C5   C6    108.52  3.000
 SXJ  H5    C5   C4    109.88  3.000
 SXJ  H5A   C5   C4    108.68  3.000
 SXJ  C6    C5   C4    114.42  3.000
 SXJ  C37   C6   C13   112.22  3.000
 SXJ  C13   C6   C7    108.81  3.000
 SXJ  C37   C6   C7    110.56  3.000
 SXJ  C13   C6   C5    109.91  3.000
 SXJ  C7    C6   C5    110.83  3.000
 SXJ  C37   C6   C5    104.47  3.000
 SXJ  H7A   C7   H7    105.84  3.000
 SXJ  H7    C7   C8    109.75  3.000
 SXJ  H7A   C7   C8    109.01  3.000
 SXJ  H7    C7   C6    109.88  3.000
 SXJ  H7A   C7   C6    109.58  3.000
 SXJ  C8    C7   C6    112.56  3.000
 SXJ  H8A   C8   H8    106.21  3.000
 SXJ  H8    C8   C9    109.45  3.000
 SXJ  H8A   C8   C9    110.66  3.000
 SXJ  H8    C8   C7    109.18  3.000
 SXJ  C9    C8   C7    113.41  3.000
 SXJ  H8A   C8   C7    107.67  3.000
 SXJ  C20   C9   C11   108.14  3.000
 SXJ  C11   C9   C10   111.12  3.000
 SXJ  C20   C9   C10   109.17  3.000
 SXJ  C10   C9   C8    108.69  3.000
 SXJ  C11   C9   C8    108.69  3.000
 SXJ  C20   C9   C8    111.04  3.000
 SXJ  H10B  C10  H10A  107.11  3.000
 SXJ  H10A  C10  H10   106.37  3.000
 SXJ  H10B  C10  H10   106.13  3.000
 SXJ  H10A  C10  C9    113.32  3.000
 SXJ  H10   C10  C9    112.33  3.000
 SXJ  H10B  C10  C9    111.14  3.000
 SXJ  H11   C11  C16   103.29  3.000
 SXJ  C16   C11  C13   114.53  3.000
 SXJ  H11   C11  C13   103.24  3.000
 SXJ  C13   C11  C9    117.10  3.000
 SXJ  C16   C11  C9    110.53  3.000
 SXJ  H11   C11  C9    106.53  3.000
 SXJ  H13   C13  C15   107.25  3.000
 SXJ  C15   C13  C11   114.99  3.000
 SXJ  H13   C13  C11   105.66  3.000
 SXJ  C15   C13  C6    112.26  3.000
 SXJ  H13   C13  C6    107.15  3.000
 SXJ  C11   C13  C6    109.02  3.000
 SXJ  H15A  C15  H15   105.98  3.000
 SXJ  H15A  C15  C13   110.99  3.000
 SXJ  H15   C15  C13   109.68  3.000
 SXJ  H15A  C15  C2    107.10  3.000
 SXJ  H15   C15  C2    108.80  3.000
 SXJ  C13   C15  C2    113.95  3.000
 SXJ  C18   C16  O17   119.67  3.000
 SXJ  O17   C16  C11   122.60  3.000
 SXJ  C18   C16  C11   117.69  3.000
 SXJ  H18   C18  C19   121.25  3.000
 SXJ  H18   C18  C16   114.00  3.000
 SXJ  C19   C18  C16   124.72  3.000
 SXJ  C33   C19  C20   121.80  3.000
 SXJ  C20   C19  C18   118.51  3.000
 SXJ  C33   C19  C18   119.44  3.000
 SXJ  C22   C20  C21   106.06  3.000
 SXJ  C22   C20  C19   113.63  3.000
 SXJ  C21   C20  C19   106.56  3.000
 SXJ  C22   C20  C9    109.99  3.000
 SXJ  C21   C20  C9    113.17  3.000
 SXJ  C19   C20  C9    107.50  3.000
 SXJ  H21B  C21  H21A  106.96  3.000
 SXJ  H21A  C21  H21   106.47  3.000
 SXJ  H21B  C21  H21   108.28  3.000
 SXJ  H21A  C21  C20   110.59  3.000
 SXJ  H21B  C21  C20   110.74  3.000
 SXJ  H21   C21  C20   113.50  3.000
 SXJ  H22A  C22  H22   105.97  3.000
 SXJ  H22   C22  C23   107.50  3.000
 SXJ  H22A  C22  C23   109.70  3.000
 SXJ  H22   C22  C20   111.08  3.000
 SXJ  H22A  C22  C20   108.45  3.000
 SXJ  C23   C22  C20   113.84  3.000
 SXJ  H23A  C23  H23   105.71  3.000
 SXJ  H23   C23  C24   110.40  3.000
 SXJ  H23A  C23  C24   110.78  3.000
 SXJ  C24   C23  C22   110.05  3.000
 SXJ  H23   C23  C22   108.38  3.000
 SXJ  H23A  C23  C22   111.42  3.000
 SXJ  H24   C24  C33   104.83  3.000
 SXJ  H24   C24  C26   105.16  3.000
 SXJ  C33   C24  C26   115.84  3.000
 SXJ  H24   C24  C23   106.48  3.000
 SXJ  C33   C24  C23   111.26  3.000
 SXJ  C26   C24  C23   112.34  3.000
 SXJ  C29   C26  C28   109.41  3.000
 SXJ  C29   C26  C27   107.15  3.000
 SXJ  C28   C26  C27   107.92  3.000
 SXJ  C27   C26  C24   107.71  3.000
 SXJ  C29   C26  C24   110.85  3.000
 SXJ  C28   C26  C24   113.54  3.000
 SXJ  H27B  C27  H27A  107.69  3.000
 SXJ  H27A  C27  H27   108.51  3.000
 SXJ  H27B  C27  H27   107.42  3.000
 SXJ  H27A  C27  C26   111.46  3.000
 SXJ  H27B  C27  C26   109.88  3.000
 SXJ  H27   C27  C26   111.70  3.000
 SXJ  H28B  C28  H28A  106.92  3.000
 SXJ  H28B  C28  H28   107.84  3.000
 SXJ  H28A  C28  H28   107.88  3.000
 SXJ  H28   C28  C26   112.97  3.000
 SXJ  H28B  C28  C26   110.27  3.000
 SXJ  H28A  C28  C26   110.71  3.000
 SXJ  C31   C29  O30   123.79  3.000
 SXJ  C31   C29  C26   123.31  3.000
 SXJ  O30   C29  C26   112.89  3.000
 SXJ  HO30  O30  C29   112.68  3.000
 SXJ  C35   C31  C32   117.30  3.000
 SXJ  C32   C31  C29   124.20  3.000
 SXJ  C35   C31  C29   118.50  3.000
 SXJ  H32A  C32  H32   106.50  3.000
 SXJ  H32A  C32  C33   110.78  3.000
 SXJ  H32   C32  C33   109.64  3.000
 SXJ  H32A  C32  C31   107.89  3.000
 SXJ  H32   C32  C31   110.08  3.000
 SXJ  C33   C32  C31   111.81  3.000
 SXJ  C34   C33  C32   108.82  3.000
 SXJ  C34   C33  C24   113.87  3.000
 SXJ  C32   C33  C24   106.74  3.000
 SXJ  C34   C33  C19   107.63  3.000
 SXJ  C32   C33  C19   109.69  3.000
 SXJ  C24   C33  C19   110.05  3.000
 SXJ  H34B  C34  H34A  107.47  3.000
 SXJ  H34B  C34  H34   107.78  3.000
 SXJ  H34A  C34  H34   107.31  3.000
 SXJ  H34   C34  C33   112.58  3.000
 SXJ  H34B  C34  C33   111.64  3.000
 SXJ  H34A  C34  C33   109.85  3.000
 SXJ  N36   C35  C31   180.00  3.000
 SXJ  O39   C37  O38   125.27  3.000
 SXJ  O39   C37  C6    116.67  3.000
 SXJ  O38   C37  C6    117.95  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
 SXJ  Var_01  C6    C5   C4   C2     54.95  30.0  1
 SXJ  Var_02  C13   C15  C2   C4     56.63  30.0  1
 SXJ  Var_03  C15   C2   C4   C5    -55.31  30.0  1
 SXJ  Var_04  C9    C8   C7   C6     56.73  30.0  1
 SXJ  Var_05  C19   C18  C16  C11     5.51  30.0  1
 SXJ  Var_06  C33   C19  C18  C16   176.75  30.0  1
 SXJ  Var_07  C24   C23  C22  C20    56.85  30.0  1
 SXJ  Var_08  C31   C29  C26  C24    -2.88  30.0  1
 SXJ  Var_09  C32   C31  C29  C26    -3.23  30.0  1
 SXJ  Var_10  C33   C32  C31  C29   -22.47  30.0  1
 SXJ  Var_11  H1    C1   C2   C4    -58.40  30.0  3
 SXJ  Var_12  H3A   C3   C2   C4     59.35  30.0  3
 SXJ  Var_13  H28A  C28  C26  C24  -179.41  30.0  3
 SXJ  Var_14  H27   C27  C26  C24   172.50  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
 SXJ  chir_01  C6   C5   C7   C13  positiv
 SXJ  chir_02  C9   C11  C20  C8   positiv
 SXJ  chir_03  C11  C9   C16  C13  positiv
 SXJ  chir_04  C13  C6   C11  C15  positiv
 SXJ  chir_05  C20  C22  C19  C9   positiv
 SXJ  chir_06  C24  C33  C26  C23  positiv
 SXJ  chir_07  C33  C24  C32  C19  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
 SXJ  plan-1  C11  0.020
 SXJ  plan-1  C16  0.020
 SXJ  plan-1  O17  0.020
 SXJ  plan-1  C18  0.020
 SXJ  plan-2  C6   0.020
 SXJ  plan-2  C37  0.020
 SXJ  plan-2  O38  0.020
 SXJ  plan-2  O39  0.020

