# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 08:43:25 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)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
 CBW  CBW  '(3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid'  ligand  79  34  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CBW
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
 CBW  C1    C  CH2    0  -0.440  -3.4983  -1.9324   0.3327
 CBW  C2    C  CH2    0  -0.487  -5.0122  -2.0629   0.3820
 CBW  C3    C  CH1    0   0.123  -5.6520  -0.8897   1.1003
 CBW  C4    C  CT     0  -0.098  -5.2945   0.4689   0.4748
 CBW  C5    C  CH1    0  -0.171  -3.7433   0.5406   0.3612
 CBW  C6    C  CH2    0  -0.447  -3.2293   1.8844  -0.1434
 CBW  C7    C  CH2    0  -0.424  -1.7547   2.0467   0.1911
 CBW  C8    C  CT     0  -0.074  -0.8673   0.9310  -0.3777
 CBW  C9    C  CH1    0  -0.350  -1.4984  -0.4631  -0.0892
 CBW  C10   C  CT     0   0.000  -3.0281  -0.6375  -0.3638
 CBW  C11   C  C      0   0.425  -0.5949  -1.5366  -0.6807
 CBW  C12   C  C1     0  -0.422   0.8427  -1.2709  -0.6959
 CBW  C13   C  C      0   0.265   1.4193  -0.1311  -0.2876
 CBW  C14   C  CT     0  -0.102   0.5638   0.9801   0.2923
 CBW  C15   C  CH2    0  -0.458   1.2061   2.3753   0.1112
 CBW  C16   C  CH2    0  -0.424   2.7237   2.3897   0.2333
 CBW  C17   C  CT     0  -0.066   3.4025   1.3847  -0.6999
 CBW  C18   C  CH1    0  -0.309   2.9263  -0.0311  -0.3312
 CBW  C19   C  CH3    0  -0.710  -3.3531  -0.7180  -1.8674
 CBW  C20   C  CH2    0  -0.370   3.5446  -0.5577   0.9772
 CBW  C21   C  CT     0  -0.208   5.0725  -0.4986   0.9916
 CBW  C22   C  CH2    0  -0.393   5.4923   0.9486   0.7347
 CBW  C23   C  CH2    0  -0.416   4.9300   1.4740  -0.5779
 CBW  C24   C  CH3    0  -0.668  -6.0272   0.6923  -0.8521
 CBW  C25   C  CH3    0  -0.663  -5.7617   1.5589   1.4544
 CBW  C26   C  CH3    0  -0.677  -0.7774   1.1621  -1.8963
 CBW  C27   C  CH3    0  -0.687   0.5106   0.7194   1.8194
 CBW  C28   C  CH3    0  -0.666   3.0329   1.6802  -2.1559
 CBW  C33   C  C      0   0.439   5.7104  -1.4761  -0.0352
 CBW  C34   C  CH3    0  -0.651   5.5645  -0.9385   2.3751
 CBW  O3    O  OH1    0  -0.680  -7.0598  -1.0174   1.1492
 CBW  O11   O  O      0  -0.434  -0.9993  -2.6030  -1.1172
 CBW  O34   O  O      0  -0.604   5.0539  -2.4917  -0.3442
 CBW  O35   O  OC    -1  -0.611   6.8625  -1.2061  -0.4336
 CBW  H11C  H  HCH2   0   0.210  -3.1160  -1.9370   1.3608
 CBW  H12C  H  HCH2   0   0.251  -3.0776  -2.8055  -0.1584
 CBW  H21C  H  HCH2   0   0.218  -5.4298  -2.1646  -0.6243
 CBW  H22C  H  HCH2   0   0.231  -5.2722  -2.9892   0.9062
 CBW  H3    H  HCH1   0   0.183  -5.2433  -0.8745   2.1254
 CBW  HA    H  HOH1   0   0.445  -7.2648  -1.8653   1.5551
 CBW  H5    H  HCH1   0   0.202  -3.4013   0.4614   1.4053
 CBW  H241  H  HCH3   0   0.230  -7.0959   0.8247  -0.6815
 CBW  H242  H  HCH3   0   0.226  -5.6709   1.6004  -1.3413
 CBW  H243  H  HCH3   0   0.227  -5.9092  -0.1262  -1.5587
 CBW  H251  H  HCH3   0   0.217  -5.1745   1.5413   2.3765
 CBW  H252  H  HCH3   0   0.226  -5.6780   2.5598   1.0304
 CBW  H253  H  HCH3   0   0.234  -6.8084   1.4143   1.7225
 CBW  H61C  H  HCH2   0   0.218  -3.4042   2.0010  -1.2159
 CBW  H62C  H  HCH2   0   0.241  -3.7678   2.7061   0.3291
 CBW  H71C  H  HCH2   0   0.235  -1.3976   3.0120  -0.1768
 CBW  H72C  H  HCH2   0   0.225  -1.6767   2.0872   1.2791
 CBW  H9    H  HCH1   0   0.269  -1.4128  -0.6129   0.9964
 CBW  H261  H  HCH3   0   0.236  -0.2727   2.0980  -2.1336
 CBW  H262  H  HCH3   0   0.234  -0.2592   0.3672  -2.4302
 CBW  H263  H  HCH3   0   0.249  -1.7706   1.2435  -2.3286
 CBW  H191  H  HCH3   0   0.234  -4.2130  -1.3598  -2.0565
 CBW  H192  H  HCH3   0   0.225  -3.5908   0.2492  -2.3053
 CBW  H193  H  HCH3   0   0.242  -2.5295  -1.1346  -2.4423
 CBW  H12   H  H      0   0.233   1.4582  -2.0756  -1.0878
 CBW  H18   H  HCH1   0   0.239   3.2635  -0.7161  -1.1164
 CBW  H151  H  HCH2   0   0.235   0.9358   2.8048  -0.8531
 CBW  H152  H  HCH2   0   0.241   0.7817   3.0491   0.8593
 CBW  H271  H  HCH3   0   0.236   0.3225  -0.3223   2.0758
 CBW  H272  H  HCH3   0   0.252   1.4605   0.9886   2.2761
 CBW  H273  H  HCH3   0   0.245  -0.2462   1.3333   2.3060
 CBW  H161  H  HCH2   0   0.228   3.0827   3.3979   0.0018
 CBW  H162  H  HCH2   0   0.227   3.0236   2.2015   1.2681
 CBW  H231  H  HCH2   0   0.213   5.3810   0.9059  -1.3978
 CBW  H232  H  HCH2   0   0.214   5.2324   2.5161  -0.7314
 CBW  H281  H  HCH3   0   0.223   3.2856   2.7091  -2.4237
 CBW  H282  H  HCH3   0   0.225   3.5797   1.0184  -2.8310
 CBW  H283  H  HCH3   0   0.238   1.9720   1.5378  -2.3621
 CBW  H201  H  HCH2   0   0.209   3.1775   0.0147   1.8343
 CBW  H202  H  HCH2   0   0.225   3.2084  -1.5848   1.1293
 CBW  H221  H  HCH2   0   0.201   5.1498   1.5720   1.5695
 CBW  H222  H  HCH2   0   0.216   6.5805   1.0264   0.7228
 CBW  H341  H  HCH3   0   0.219   5.2754  -1.9697   2.5892
 CBW  H342  H  HCH3   0   0.221   6.6518  -0.8722   2.4487
 CBW  H343  H  HCH3   0   0.214   5.1378  -0.3047   3.1569

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
 CBW  C1   C2    single  1.520  0.020  1.520
 CBW  C1   C10   single  1.544  0.020  1.544
 CBW  C2   C3    single  1.517  0.020  1.517
 CBW  C3   C4    single  1.538  0.020  1.538
 CBW  C3   O3    single  1.414  0.020  1.414
 CBW  C4   C5    single  1.557  0.020  1.557
 CBW  C4   C24   single  1.532  0.020  1.532
 CBW  C4   C25   single  1.538  0.020  1.538
 CBW  C5   C6    single  1.525  0.020  1.525
 CBW  C5   C10   single  1.557  0.020  1.557
 CBW  C6   C7    single  1.521  0.020  1.521
 CBW  C7   C8    single  1.535  0.020  1.535
 CBW  C8   C9    single  1.557  0.020  1.557
 CBW  C8   C14   single  1.581  0.020  1.581
 CBW  C8   C26   single  1.539  0.020  1.539
 CBW  C9   C10   single  1.564  0.020  1.564
 CBW  C9   C11   single  1.523  0.020  1.523
 CBW  C10  C19   single  1.540  0.020  1.540
 CBW  C11  C12   single  1.462  0.020  1.462
 CBW  C11  O11   double  1.221  0.020  1.221
 CBW  C12  C13   double  1.341  0.020  1.341
 CBW  C13  C14   single  1.518  0.020  1.518
 CBW  C13  C18   single  1.511  0.020  1.511
 CBW  C14  C15   single  1.547  0.020  1.547
 CBW  C14  C27   single  1.550  0.020  1.550
 CBW  C15  C16   single  1.523  0.020  1.523
 CBW  C16  C17   single  1.530  0.020  1.530
 CBW  C17  C18   single  1.539  0.020  1.539
 CBW  C17  C23   single  1.535  0.020  1.535
 CBW  C17  C28   single  1.531  0.020  1.531
 CBW  C18  C20   single  1.540  0.020  1.540
 CBW  C20  C21   single  1.529  0.020  1.529
 CBW  C21  C22   single  1.529  0.020  1.529
 CBW  C21  C33   single  1.555  0.020  1.555
 CBW  C21  C34   single  1.533  0.020  1.533
 CBW  C22  C23   single  1.522  0.020  1.522
 CBW  C33  O34   deloc   1.248  0.020  1.248
 CBW  C33  O35   deloc   1.249  0.020  1.249
 CBW  C1   H11C  single  0.970  0.020  1.090
 CBW  C1   H12C  single  0.970  0.020  1.090
 CBW  C2   H21C  single  0.970  0.020  1.090
 CBW  C2   H22C  single  0.970  0.020  1.090
 CBW  C3   H3    single  0.970  0.020  1.090
 CBW  O3   HA    single  0.850  0.020  0.980
 CBW  C5   H5    single  0.970  0.020  1.090
 CBW  C24  H241  single  0.970  0.020  1.090
 CBW  C24  H242  single  0.970  0.020  1.090
 CBW  C24  H243  single  0.970  0.020  1.090
 CBW  C25  H251  single  0.970  0.020  1.090
 CBW  C25  H252  single  0.970  0.020  1.090
 CBW  C25  H253  single  0.970  0.020  1.090
 CBW  C6   H61C  single  0.970  0.020  1.090
 CBW  C6   H62C  single  0.970  0.020  1.090
 CBW  C7   H71C  single  0.970  0.020  1.090
 CBW  C7   H72C  single  0.970  0.020  1.090
 CBW  C9   H9    single  0.970  0.020  1.090
 CBW  C26  H261  single  0.970  0.020  1.090
 CBW  C26  H262  single  0.970  0.020  1.090
 CBW  C26  H263  single  0.970  0.020  1.090
 CBW  C19  H191  single  0.970  0.020  1.090
 CBW  C19  H192  single  0.970  0.020  1.090
 CBW  C19  H193  single  0.970  0.020  1.090
 CBW  C12  H12   single  0.930  0.020  1.080
 CBW  C18  H18   single  0.970  0.020  1.090
 CBW  C15  H151  single  0.970  0.020  1.090
 CBW  C15  H152  single  0.970  0.020  1.090
 CBW  C27  H271  single  0.970  0.020  1.090
 CBW  C27  H272  single  0.970  0.020  1.090
 CBW  C27  H273  single  0.970  0.020  1.090
 CBW  C16  H161  single  0.970  0.020  1.090
 CBW  C16  H162  single  0.970  0.020  1.090
 CBW  C23  H231  single  0.970  0.020  1.090
 CBW  C23  H232  single  0.970  0.020  1.090
 CBW  C28  H281  single  0.970  0.020  1.090
 CBW  C28  H282  single  0.970  0.020  1.090
 CBW  C28  H283  single  0.970  0.020  1.090
 CBW  C20  H201  single  0.970  0.020  1.090
 CBW  C20  H202  single  0.970  0.020  1.090
 CBW  C22  H221  single  0.970  0.020  1.090
 CBW  C22  H222  single  0.970  0.020  1.090
 CBW  C34  H341  single  0.970  0.020  1.090
 CBW  C34  H342  single  0.970  0.020  1.090
 CBW  C34  H343  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
 CBW  H12C  C1   H11C  106.57  3.000
 CBW  H12C  C1   C10   110.62  3.000
 CBW  H11C  C1   C10   108.68  3.000
 CBW  H12C  C1   C2    109.35  3.000
 CBW  H11C  C1   C2    108.44  3.000
 CBW  C10   C1   C2    112.95  3.000
 CBW  H22C  C2   H21C  105.71  3.000
 CBW  H22C  C2   C3    109.10  3.000
 CBW  H21C  C2   C3    110.27  3.000
 CBW  H22C  C2   C1    108.93  3.000
 CBW  H21C  C2   C1    110.99  3.000
 CBW  C3    C2   C1    111.65  3.000
 CBW  H3    C3   O3    109.74  3.000
 CBW  H3    C3   C4    106.23  3.000
 CBW  O3    C3   C4    108.98  3.000
 CBW  H3    C3   C2    107.11  3.000
 CBW  O3    C3   C2    111.48  3.000
 CBW  C4    C3   C2    113.12  3.000
 CBW  C25   C4   C24   107.63  3.000
 CBW  C25   C4   C5    108.45  3.000
 CBW  C24   C4   C5    113.99  3.000
 CBW  C25   C4   C3    107.24  3.000
 CBW  C24   C4   C3    111.71  3.000
 CBW  C5    C4   C3    107.58  3.000
 CBW  H5    C5   C10   104.14  3.000
 CBW  H5    C5   C6    105.81  3.000
 CBW  C10   C5   C6    110.97  3.000
 CBW  H5    C5   C4    103.70  3.000
 CBW  C10   C5   C4    117.17  3.000
 CBW  C6    C5   C4    113.62  3.000
 CBW  H62C  C6   H61C  105.42  3.000
 CBW  H62C  C6   C7    107.65  3.000
 CBW  H61C  C6   C7    111.08  3.000
 CBW  H62C  C6   C5    110.76  3.000
 CBW  H61C  C6   C5    111.40  3.000
 CBW  C7    C6   C5    110.38  3.000
 CBW  H72C  C7   H71C  106.22  3.000
 CBW  H72C  C7   C8    110.80  3.000
 CBW  H71C  C7   C8    109.16  3.000
 CBW  H72C  C7   C6    107.01  3.000
 CBW  H71C  C7   C6    109.70  3.000
 CBW  C8    C7   C6    113.67  3.000
 CBW  C26   C8   C14   111.14  3.000
 CBW  C26   C8   C9    109.94  3.000
 CBW  C14   C8   C9    108.43  3.000
 CBW  C26   C8   C7    106.88  3.000
 CBW  C14   C8   C7    110.11  3.000
 CBW  C9    C8   C7    110.35  3.000
 CBW  H9    C9   C11   103.97  3.000
 CBW  H9    C9   C10   103.55  3.000
 CBW  C11   C9   C10   115.69  3.000
 CBW  H9    C9   C8    105.87  3.000
 CBW  C11   C9   C8    108.59  3.000
 CBW  C10   C9   C8    117.63  3.000
 CBW  C19   C10  C9    112.55  3.000
 CBW  C19   C10  C5    113.39  3.000
 CBW  C9    C10  C5    106.44  3.000
 CBW  C19   C10  C1    109.41  3.000
 CBW  C9    C10  C1    108.20  3.000
 CBW  C5    C10  C1    106.54  3.000
 CBW  O11   C11  C12   118.73  3.000
 CBW  O11   C11  C9    123.92  3.000
 CBW  C12   C11  C9    117.34  3.000
 CBW  H12   C12  C13   119.73  3.000
 CBW  H12   C12  C11   115.23  3.000
 CBW  C13   C12  C11   125.04  3.000
 CBW  C18   C13  C14   121.66  3.000
 CBW  C18   C13  C12   118.45  3.000
 CBW  C14   C13  C12   119.75  3.000
 CBW  C27   C14  C15   106.34  3.000
 CBW  C27   C14  C13   105.82  3.000
 CBW  C15   C14  C13   112.44  3.000
 CBW  C27   C14  C8    112.41  3.000
 CBW  C15   C14  C8    110.75  3.000
 CBW  C13   C14  C8    109.01  3.000
 CBW  H152  C15  H151  105.46  3.000
 CBW  H152  C15  C16   109.05  3.000
 CBW  H151  C15  C16   108.33  3.000
 CBW  H152  C15  C14   108.35  3.000
 CBW  H151  C15  C14   110.87  3.000
 CBW  C16   C15  C14   114.40  3.000
 CBW  H162  C16  H161  105.58  3.000
 CBW  H162  C16  C17   110.02  3.000
 CBW  H161  C16  C17   109.30  3.000
 CBW  H162  C16  C15   110.34  3.000
 CBW  H161  C16  C15   108.58  3.000
 CBW  C17   C16  C15   112.77  3.000
 CBW  C28   C17  C23   107.74  3.000
 CBW  C28   C17  C18   109.31  3.000
 CBW  C23   C17  C18   110.03  3.000
 CBW  C28   C17  C16   110.25  3.000
 CBW  C23   C17  C16   110.78  3.000
 CBW  C18   C17  C16   108.72  3.000
 CBW  H18   C18  C20   105.76  3.000
 CBW  H18   C18  C17   107.97  3.000
 CBW  C20   C18  C17   113.20  3.000
 CBW  H18   C18  C13   106.64  3.000
 CBW  C20   C18  C13   110.69  3.000
 CBW  C17   C18  C13   112.12  3.000
 CBW  H193  C19  H192  107.05  3.000
 CBW  H193  C19  H191  106.27  3.000
 CBW  H192  C19  H191  106.34  3.000
 CBW  H193  C19  C10   112.11  3.000
 CBW  H192  C19  C10   113.12  3.000
 CBW  H191  C19  C10   111.51  3.000
 CBW  H202  C20  H201  106.25  3.000
 CBW  H202  C20  C21   110.05  3.000
 CBW  H201  C20  C21   107.92  3.000
 CBW  H202  C20  C18   108.45  3.000
 CBW  H201  C20  C18   110.61  3.000
 CBW  C21   C20  C18   113.33  3.000
 CBW  C34   C21  C33   106.50  3.000
 CBW  C34   C21  C22   109.59  3.000
 CBW  C33   C21  C22   111.82  3.000
 CBW  C34   C21  C20   108.55  3.000
 CBW  C33   C21  C20   112.30  3.000
 CBW  C22   C21  C20   108.02  3.000
 CBW  H222  C22  H221  106.22  3.000
 CBW  H222  C22  C23   109.54  3.000
 CBW  H221  C22  C23   110.19  3.000
 CBW  H222  C22  C21   110.07  3.000
 CBW  H221  C22  C21   108.93  3.000
 CBW  C23   C22  C21   111.74  3.000
 CBW  H232  C23  H231  105.95  3.000
 CBW  H232  C23  C22   110.31  3.000
 CBW  H231  C23  C22   108.35  3.000
 CBW  H232  C23  C17   108.59  3.000
 CBW  H231  C23  C17   108.68  3.000
 CBW  C22   C23  C17   114.60  3.000
 CBW  H243  C24  H242  107.43  3.000
 CBW  H243  C24  H241  107.42  3.000
 CBW  H242  C24  H241  106.81  3.000
 CBW  H243  C24  C4    113.64  3.000
 CBW  H242  C24  C4    110.70  3.000
 CBW  H241  C24  C4    110.55  3.000
 CBW  H253  C25  H252  106.93  3.000
 CBW  H253  C25  H251  107.83  3.000
 CBW  H252  C25  H251  107.55  3.000
 CBW  H253  C25  C4    110.75  3.000
 CBW  H252  C25  C4    112.30  3.000
 CBW  H251  C25  C4    111.25  3.000
 CBW  H263  C26  H262  107.14  3.000
 CBW  H263  C26  H261  105.81  3.000
 CBW  H262  C26  H261  107.45  3.000
 CBW  H263  C26  C8    110.52  3.000
 CBW  H262  C26  C8    113.71  3.000
 CBW  H261  C26  C8    111.79  3.000
 CBW  H273  C27  H272  106.24  3.000
 CBW  H273  C27  H271  108.29  3.000
 CBW  H272  C27  H271  106.78  3.000
 CBW  H273  C27  C14   111.66  3.000
 CBW  H272  C27  C14   110.00  3.000
 CBW  H271  C27  C14   113.49  3.000
 CBW  H283  C28  H282  106.93  3.000
 CBW  H283  C28  H281  107.55  3.000
 CBW  H282  C28  H281  107.65  3.000
 CBW  H283  C28  C17   112.93  3.000
 CBW  H282  C28  C17   110.49  3.000
 CBW  H281  C28  C17   111.04  3.000
 CBW  O35   C33  O34   125.61  3.000
 CBW  O35   C33  C21   116.96  3.000
 CBW  O34   C33  C21   117.35  3.000
 CBW  H343  C34  H342  107.78  3.000
 CBW  H343  C34  H341  107.69  3.000
 CBW  H342  C34  H341  107.92  3.000
 CBW  H343  C34  C21   110.72  3.000
 CBW  H342  C34  C21   111.28  3.000
 CBW  H341  C34  C21   111.28  3.000
 CBW  HA    O3   C3    107.84  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
 CBW  Var_01  C10   C1   C2   C3   -58.25  30.0  1
 CBW  Var_02  C8    C7   C6   C5    57.37  30.0  1
 CBW  Var_03  C13   C12  C11  C9    -3.31  30.0  1
 CBW  Var_04  C14   C13  C12  C11    2.49  30.0  1
 CBW  Var_05  C17   C16  C15  C14   53.73  30.0  1
 CBW  Var_06  C21   C22  C23  C17   56.26  30.0  1
 CBW  Var_07  H241  C24  C4   C3    68.84  30.0  3
 CBW  Var_08  H251  C25  C4   C3    67.56  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
 CBW  chir_01  C3   C2   C4   O3   negativ
 CBW  chir_02  C5   C4   C6   C10  positiv
 CBW  chir_03  C8   C9   C14  C7   positiv
 CBW  chir_04  C9   C11  C10  C8   positiv
 CBW  chir_05  C10  C9   C5   C1   positiv
 CBW  chir_06  C14  C15  C13  C8   positiv
 CBW  chir_07  C17  C18  C23  C16  positiv
 CBW  chir_08  C18  C20  C17  C13  positiv
 CBW  chir_09  C21  C22  C20  C34  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
 CBW  plan-1  C9   0.020
 CBW  plan-1  C11  0.020
 CBW  plan-1  C12  0.020
 CBW  plan-1  O11  0.020
 CBW  plan-2  C21  0.020
 CBW  plan-2  C33  0.020
 CBW  plan-2  O34  0.020
 CBW  plan-2  O35  0.020

