# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 22:41:34 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
#
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
 30Q  30Q  'S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)'  ligand  71  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_30Q
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
 30Q  CAE  C  CH3   0  -0.691    1.0548   0.7563  -2.0657
 30Q  CCQ  C  CR5   0  -0.057    1.0292   0.4808  -0.5594
 30Q  CBH  C  CH2   0  -0.409    1.7320   1.5993   0.2073
 30Q  CBG  C  CH2   0  -0.451    3.2357   1.6265  -0.0834
 30Q  CCJ  C  CH1   0  -0.179    3.9242   0.2814   0.1719
 30Q  CCP  C  CR6   0  -0.241    5.4644   0.3025  -0.1208
 30Q  CAD  C  CH3   0  -0.664    5.7725   0.6583  -1.5914
 30Q  CAU  C  CR16  0  -0.110    6.1193   1.3548   0.7151
 30Q  CAT  C  CR16  0  -0.389    7.0684   1.1257   1.6239
 30Q  CBV  C  CR6   0   0.396    7.5586  -0.2287   1.8875
 30Q  OAG  O  O     0  -0.457    8.4284  -0.4507   2.7204
 30Q  CAV  C  CR16  0  -0.473    6.9493  -1.2955   1.1004
 30Q  CBZ  C  CR6   0   0.259    5.9971  -1.0735   0.1825
 30Q  CBC  C  CH2   0  -0.508    5.3477  -2.2034  -0.5472
 30Q  CBD  C  CH2   0  -0.421    3.8496  -2.2116  -0.2435
 30Q  CCH  C  CH1   0  -0.240    3.2109  -0.8669  -0.5662
 30Q  CCK  C  CR15  0  -0.180    1.7377  -0.8356  -0.1900
 30Q  CBF  C  CH2   0  -0.448    0.8255  -1.9239  -0.7447
 30Q  CBE  C  CH2   0  -0.449   -0.5889  -1.3343  -0.5758
 30Q  CCI  C  CR15  0  -0.183   -0.4065   0.1332  -0.1090
 30Q  CCD  C  CH1   0  -0.360   -1.5545   1.0278  -0.5950
 30Q  CAA  C  CH3   0  -0.658   -1.4433   2.4990  -0.1884
 30Q  CBY  C  C     0   0.273   -2.8502   0.4844  -0.0244
 30Q  OAJ  O  O     0  -0.387   -3.0745   0.3864   1.1552
 30Q  SBU  S  S2    0   0.016   -4.0145   0.0182  -1.2709
 30Q  CBA  C  CH2   0  -0.584   -5.4122  -0.5656  -0.2812
 30Q  CAY  C  CH2   0  -0.272   -6.2882   0.5791   0.2191
 30Q  NBN  N  NH1   0  -0.632   -7.3973   0.1015   1.0085
 30Q  CBW  C  C     0   0.554   -8.5269  -0.3977   0.4692
 30Q  OAH  O  O     0  -0.499   -8.7281  -0.4088  -0.7366
 30Q  CBB  C  CH2   0  -0.575   -9.5166  -0.9523   1.4734
 30Q  CAZ  C  CH3   0  -0.657  -10.9097  -1.1555   0.9046
 30Q  H1   H  HCH3  0   0.237    2.0685   0.8147  -2.4607
 30Q  H2   H  HCH3  0   0.237    0.5311  -0.0115  -2.6377
 30Q  H3   H  HCH3  0   0.234    0.5758   1.7109  -2.2914
 30Q  H4   H  HCH2  0   0.231    1.3210   2.5806  -0.0351
 30Q  H5   H  HCH2  0   0.218    1.5723   1.4511   1.2813
 30Q  H6   H  HCH2  0   0.227    3.3999   1.9444  -1.1167
 30Q  H7   H  HCH2  0   0.242    3.6839   2.4030   0.5393
 30Q  H8   H  HCH1  0   0.230    3.8302   0.0677   1.2464
 30Q  H9   H  HCH3  0   0.250    5.4961   1.6899  -1.8044
 30Q  H10  H  HCH3  0   0.251    6.8395   0.5536  -1.7902
 30Q  H11  H  HCH3  0   0.248    5.2367   0.0220  -2.2935
 30Q  H12  H  HCR6  0   0.279    5.8092   2.3773   0.5324
 30Q  H13  H  HCR6  0   0.261    7.5096   1.9404   2.1859
 30Q  H14  H  HCR6  0   0.250    7.2953  -2.3056   1.2933
 30Q  H15  H  HCH2  0   0.252    5.4967  -2.0895  -1.6255
 30Q  H16  H  HCH2  0   0.257    5.8040  -3.1519  -0.2606
 30Q  H17  H  HCH2  0   0.248    3.3687  -3.0070  -0.8168
 30Q  H18  H  HCH2  0   0.223    3.6968  -2.4505   0.8147
 30Q  H19  H  HCH1  0   0.222    3.2932  -0.7142  -1.6493
 30Q  H20  H  HCR5  0   0.217    1.6901  -0.9065   0.9077
 30Q  H21  H  HCH2  0   0.223    1.0487  -2.1161  -1.7974
 30Q  H22  H  HCH2  0   0.236    0.9437  -2.8721  -0.2190
 30Q  H23  H  HCH2  0   0.227   -1.1368  -1.3671  -1.5206
 30Q  H24  H  HCH2  0   0.241   -1.1829  -1.9016   0.1425
 30Q  H25  H  HCR5  0   0.233   -0.4144   0.1617   0.9872
 30Q  H26  H  HCH1  0   0.262   -1.6070   0.9688  -1.6877
 30Q  H27  H  HCH3  0   0.244   -0.6572   2.9957  -0.7541
 30Q  H28  H  HCH3  0   0.245   -2.3701   3.0367  -0.3945
 30Q  H29  H  HCH3  0   0.235   -1.2167   2.6025   0.8727
 30Q  H30  H  HCH2  0   0.297   -5.9804  -1.2258  -0.9370
 30Q  H31  H  HCH2  0   0.286   -5.0294  -1.1624   0.5467
 30Q  H32  H  HCH2  0   0.264   -5.7043   1.2555   0.8412
 30Q  H33  H  HCH2  0   0.251   -6.6626   1.1562  -0.6262
 30Q  H34  H  HNH1  0   0.402   -7.2683   0.0369   2.0053
 30Q  H35  H  HCH2  0   0.270   -9.1167  -1.9052   1.8345
 30Q  H36  H  HCH2  0   0.257   -9.5513  -0.2971   2.3472
 30Q  H37  H  HCH3  0   0.227  -11.3477  -0.2163   0.5669
 30Q  H38  H  HCH3  0   0.228  -10.9034  -1.8444   0.0613
 30Q  H39  H  HCH3  0   0.233  -11.5663  -1.5709   1.6683

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
 30Q  CAZ  CBB  single  1.518  0.020  1.518
 30Q  CBB  CBW  single  1.515  0.020  1.515
 30Q  OAH  CBW  double  1.222  0.020  1.222
 30Q  CBW  NBN  single  1.348  0.020  1.348
 30Q  NBN  CAY  single  1.443  0.020  1.443
 30Q  CAY  CBA  single  1.526  0.020  1.526
 30Q  CBA  SBU  single  1.809  0.020  1.809
 30Q  SBU  CBY  single  1.768  0.020  1.768
 30Q  OAJ  CBY  double  1.205  0.020  1.205
 30Q  CBY  CCD  single  1.517  0.020  1.517
 30Q  CAA  CCD  single  1.530  0.020  1.530
 30Q  CCD  CCI  single  1.534  0.020  1.534
 30Q  CAE  CCQ  single  1.531  0.020  1.531
 30Q  CBE  CCI  single  1.551  0.020  1.551
 30Q  CBE  CBF  single  1.542  0.020  1.542
 30Q  CCI  CCQ  single  1.544  0.020  1.544
 30Q  CCQ  CBH  single  1.527  0.020  1.527
 30Q  CCQ  CCK  single  1.540  0.020  1.540
 30Q  CBF  CCK  single  1.525  0.020  1.525
 30Q  CBH  CBG  single  1.532  0.020  1.532
 30Q  CCK  CCH  single  1.521  0.020  1.521
 30Q  CBG  CCJ  single  1.533  0.020  1.533
 30Q  CCH  CCJ  single  1.540  0.020  1.540
 30Q  CCH  CBD  single  1.523  0.020  1.523
 30Q  CCJ  CCP  single  1.568  0.020  1.568
 30Q  CBD  CBC  single  1.529  0.020  1.529
 30Q  CAD  CCP  single  1.544  0.020  1.544
 30Q  CCP  CAU  single  1.495  0.020  1.495
 30Q  CCP  CBZ  single  1.506  0.020  1.506
 30Q  CBC  CBZ  single  1.494  0.020  1.494
 30Q  CAU  CAT  double  1.334  0.020  1.334
 30Q  CBZ  CAV  double  1.341  0.020  1.341
 30Q  CAT  CBV  single  1.464  0.020  1.464
 30Q  CAV  CBV  single  1.459  0.020  1.459
 30Q  CBV  OAG  double  1.225  0.020  1.225
 30Q  CAE  H1   single  0.970  0.020  1.090
 30Q  CAE  H2   single  0.970  0.020  1.090
 30Q  CAE  H3   single  0.970  0.020  1.090
 30Q  CBH  H4   single  0.970  0.020  1.090
 30Q  CBH  H5   single  0.970  0.020  1.090
 30Q  CBG  H6   single  0.970  0.020  1.090
 30Q  CBG  H7   single  0.970  0.020  1.090
 30Q  CCJ  H8   single  0.970  0.020  1.090
 30Q  CAD  H9   single  0.970  0.020  1.090
 30Q  CAD  H10  single  0.970  0.020  1.090
 30Q  CAD  H11  single  0.970  0.020  1.090
 30Q  CAU  H12  single  0.930  0.020  1.080
 30Q  CAT  H13  single  0.930  0.020  1.080
 30Q  CAV  H14  single  0.930  0.020  1.080
 30Q  CBC  H15  single  0.970  0.020  1.090
 30Q  CBC  H16  single  0.970  0.020  1.090
 30Q  CBD  H17  single  0.970  0.020  1.090
 30Q  CBD  H18  single  0.970  0.020  1.090
 30Q  CCH  H19  single  0.970  0.020  1.090
 30Q  CCK  H20  single  0.970  0.020  1.090
 30Q  CBF  H21  single  0.970  0.020  1.090
 30Q  CBF  H22  single  0.970  0.020  1.090
 30Q  CBE  H23  single  0.970  0.020  1.090
 30Q  CBE  H24  single  0.970  0.020  1.090
 30Q  CCI  H25  single  0.970  0.020  1.090
 30Q  CCD  H26  single  0.970  0.020  1.090
 30Q  CAA  H27  single  0.970  0.020  1.090
 30Q  CAA  H28  single  0.970  0.020  1.090
 30Q  CAA  H29  single  0.970  0.020  1.090
 30Q  CBA  H30  single  0.970  0.020  1.090
 30Q  CBA  H31  single  0.970  0.020  1.090
 30Q  CAY  H32  single  0.970  0.020  1.090
 30Q  CAY  H33  single  0.970  0.020  1.090
 30Q  NBN  H34  single  0.860  0.020  1.020
 30Q  CBB  H35  single  0.970  0.020  1.090
 30Q  CBB  H36  single  0.970  0.020  1.090
 30Q  CAZ  H37  single  0.970  0.020  1.090
 30Q  CAZ  H38  single  0.970  0.020  1.090
 30Q  CAZ  H39  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
 30Q  H3   CAE  H2   107.23  3.000
 30Q  H3   CAE  H1   106.64  3.000
 30Q  H2   CAE  H1   107.11  3.000
 30Q  H3   CAE  CCQ  110.69  3.000
 30Q  H2   CAE  CCQ  112.39  3.000
 30Q  H1   CAE  CCQ  112.45  3.000
 30Q  CCI  CCQ  CCK   99.52  3.000
 30Q  CCK  CCQ  CBH  107.09  3.000
 30Q  CCI  CCQ  CBH  116.50  3.000
 30Q  CCK  CCQ  CAE  112.46  3.000
 30Q  CBH  CCQ  CAE  110.75  3.000
 30Q  CCI  CCQ  CAE  110.05  3.000
 30Q  H5   CBH  H4   106.53  3.000
 30Q  H5   CBH  CBG  109.35  3.000
 30Q  H4   CBH  CBG  108.15  3.000
 30Q  H5   CBH  CCQ  109.02  3.000
 30Q  H4   CBH  CCQ  111.95  3.000
 30Q  CBG  CBH  CCQ  111.68  3.000
 30Q  H7   CBG  H6   105.70  3.000
 30Q  H7   CBG  CCJ  110.17  3.000
 30Q  H6   CBG  CCJ  110.18  3.000
 30Q  H7   CBG  CBH  107.91  3.000
 30Q  H6   CBG  CBH  109.38  3.000
 30Q  CCJ  CBG  CBH  113.19  3.000
 30Q  H8   CCJ  CCH  106.49  3.000
 30Q  H8   CCJ  CCP  105.61  3.000
 30Q  CCH  CCJ  CCP  112.06  3.000
 30Q  H8   CCJ  CBG  107.15  3.000
 30Q  CCP  CCJ  CBG  113.48  3.000
 30Q  CCH  CCJ  CBG  111.50  3.000
 30Q  CBZ  CCP  CAU  112.05  3.000
 30Q  CBZ  CCP  CAD  109.37  3.000
 30Q  CAU  CCP  CAD  106.43  3.000
 30Q  CBZ  CCP  CCJ  107.31  3.000
 30Q  CAU  CCP  CCJ  109.60  3.000
 30Q  CAD  CCP  CCJ  112.14  3.000
 30Q  H11  CAD  H10  107.93  3.000
 30Q  H11  CAD  H9   107.62  3.000
 30Q  H10  CAD  H9   107.68  3.000
 30Q  H11  CAD  CCP  112.42  3.000
 30Q  H10  CAD  CCP  110.29  3.000
 30Q  H9   CAD  CCP  110.73  3.000
 30Q  H12  CAU  CAT  118.72  3.000
 30Q  H12  CAU  CCP  116.38  3.000
 30Q  CAT  CAU  CCP  124.87  3.000
 30Q  H13  CAT  CBV  117.76  3.000
 30Q  H13  CAT  CAU  120.93  3.000
 30Q  CBV  CAT  CAU  121.31  3.000
 30Q  CAV  CBV  OAG  122.07  3.000
 30Q  OAG  CBV  CAT  121.86  3.000
 30Q  CAV  CBV  CAT  116.07  3.000
 30Q  H14  CAV  CBZ  120.14  3.000
 30Q  H14  CAV  CBV  116.85  3.000
 30Q  CBZ  CAV  CBV  123.00  3.000
 30Q  CBC  CBZ  CAV  121.19  3.000
 30Q  CAV  CBZ  CCP  122.69  3.000
 30Q  CBC  CBZ  CCP  116.03  3.000
 30Q  H16  CBC  H15  107.00  3.000
 30Q  H16  CBC  CBD  110.68  3.000
 30Q  H15  CBC  CBD  109.25  3.000
 30Q  H16  CBC  CBZ  110.34  3.000
 30Q  H15  CBC  CBZ  110.08  3.000
 30Q  CBD  CBC  CBZ  109.46  3.000
 30Q  H18  CBD  H17  106.68  3.000
 30Q  H18  CBD  CCH  109.79  3.000
 30Q  H17  CBD  CCH  110.31  3.000
 30Q  H18  CBD  CBC  109.25  3.000
 30Q  H17  CBD  CBC  109.34  3.000
 30Q  CCH  CBD  CBC  111.35  3.000
 30Q  H19  CCH  CCK  108.31  3.000
 30Q  H19  CCH  CBD  107.49  3.000
 30Q  CCK  CCH  CBD  111.83  3.000
 30Q  H19  CCH  CCJ  109.55  3.000
 30Q  CBD  CCH  CCJ  111.25  3.000
 30Q  CCK  CCH  CCJ  108.35  3.000
 30Q  H20  CCK  CBF  106.91  3.000
 30Q  H20  CCK  CCH  106.69  3.000
 30Q  CBF  CCK  CCH  118.35  3.000
 30Q  H20  CCK  CCQ  105.92  3.000
 30Q  CCH  CCK  CCQ  113.83  3.000
 30Q  CBF  CCK  CCQ  104.34  3.000
 30Q  H22  CBF  H21  106.81  3.000
 30Q  H22  CBF  CBE  112.28  3.000
 30Q  H21  CBF  CBE  111.11  3.000
 30Q  H22  CBF  CCK  112.36  3.000
 30Q  H21  CBF  CCK  110.71  3.000
 30Q  CBE  CBF  CCK  103.66  3.000
 30Q  H24  CBE  H23  106.30  3.000
 30Q  H24  CBE  CCI  110.97  3.000
 30Q  H23  CBE  CCI  110.34  3.000
 30Q  H24  CBE  CBF  111.88  3.000
 30Q  H23  CBE  CBF  110.72  3.000
 30Q  CCI  CBE  CBF  106.67  3.000
 30Q  H25  CCI  CCD  107.22  3.000
 30Q  H25  CCI  CBE  108.94  3.000
 30Q  CCD  CCI  CBE  111.62  3.000
 30Q  H25  CCI  CCQ  107.00  3.000
 30Q  CBE  CCI  CCQ  103.57  3.000
 30Q  CCD  CCI  CCQ  118.16  3.000
 30Q  H26  CCD  CBY  108.36  3.000
 30Q  H26  CCD  CAA  108.68  3.000
 30Q  CBY  CCD  CAA  107.85  3.000
 30Q  H26  CCD  CCI  108.68  3.000
 30Q  CAA  CCD  CCI  114.96  3.000
 30Q  CBY  CCD  CCI  108.13  3.000
 30Q  H29  CAA  H28  108.28  3.000
 30Q  H29  CAA  H27  108.20  3.000
 30Q  H28  CAA  H27  106.88  3.000
 30Q  H29  CAA  CCD  111.41  3.000
 30Q  H28  CAA  CCD  111.22  3.000
 30Q  H27  CAA  CCD  110.68  3.000
 30Q  SBU  CBY  OAJ  123.11  3.000
 30Q  OAJ  CBY  CCD  123.83  3.000
 30Q  SBU  CBY  CCD  113.07  3.000
 30Q  CBA  SBU  CBY  102.01  3.000
 30Q  H31  CBA  H30  107.96  3.000
 30Q  H31  CBA  CAY  111.30  3.000
 30Q  H30  CBA  CAY  110.63  3.000
 30Q  H31  CBA  SBU  108.71  3.000
 30Q  H30  CBA  SBU  105.60  3.000
 30Q  CAY  CBA  SBU  112.39  3.000
 30Q  H33  CAY  H32  107.37  3.000
 30Q  H33  CAY  NBN  109.61  3.000
 30Q  H32  CAY  NBN  107.78  3.000
 30Q  H33  CAY  CBA  109.88  3.000
 30Q  H32  CAY  CBA  110.22  3.000
 30Q  NBN  CAY  CBA  111.86  3.000
 30Q  H34  NBN  CBW  118.66  3.000
 30Q  H34  NBN  CAY  117.67  3.000
 30Q  CBW  NBN  CAY  123.24  3.000
 30Q  CBB  CBW  OAH  122.89  3.000
 30Q  OAH  CBW  NBN  122.41  3.000
 30Q  CBB  CBW  NBN  114.70  3.000
 30Q  H36  CBB  H35  105.65  3.000
 30Q  H36  CBB  CAZ  110.52  3.000
 30Q  H35  CBB  CAZ  110.01  3.000
 30Q  H36  CBB  CBW  109.35  3.000
 30Q  H35  CBB  CBW  107.38  3.000
 30Q  CAZ  CBB  CBW  113.58  3.000
 30Q  H39  CAZ  H38  107.76  3.000
 30Q  H39  CAZ  H37  107.67  3.000
 30Q  H38  CAZ  H37  107.91  3.000
 30Q  H39  CAZ  CBB  109.96  3.000
 30Q  H38  CAZ  CBB  111.68  3.000
 30Q  H37  CAZ  CBB  111.68  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
 30Q  CONST_01  CBB  CBW  NBN  CAY   180.00   0.0  0
 30Q  CONST_02  OAH  CBW  NBN  CAY     0.00   0.0  0
 30Q  CONST_03  H34  NBN  CBW  OAH   180.00   0.0  0
 30Q  Var_01    CCJ  CBG  CBH  CCQ   -54.34  30.0  1
 30Q  Var_02    CBV  CAT  CAU  CCP    -0.23  30.0  1
 30Q  Var_03    CBD  CBC  CBZ  CCP   -58.09  30.0  1
 30Q  Var_04    CBV  CAV  CBZ  CCP    -0.10  30.0  1
 30Q  Var_05    CAV  CBV  CAT  CAU     0.04  30.0  1
 30Q  Var_06    CBZ  CAV  CBV  CAT     0.12  30.0  1
 30Q  Var_07    CCH  CBD  CBC  CBZ    55.03  30.0  1
 30Q  Var_08    CCI  CBE  CBF  CCK     7.35  30.0  1
 30Q  Var_09    CAY  CBA  SBU  CBY    81.72  30.0  1
 30Q  Var_10    NBN  CAY  CBA  SBU  -179.90  30.0  1
 30Q  Var_11    CBW  NBN  CAY  CBA   -80.21  30.0  2
 30Q  Var_12    CAZ  CBB  CBW  NBN   164.25  30.0  1
 30Q  Var_13    H37  CAZ  CBB  CBW   -61.53  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
 30Q  chir_01  CCQ  CCI  CBH  CCK  negativ
 30Q  chir_02  CCJ  CCP  CCH  CBG  positiv
 30Q  chir_03  CCP  CAU  CBZ  CCJ  negativ
 30Q  chir_04  CCH  CCK  CCJ  CBD  negativ
 30Q  chir_05  CCK  CCH  CBF  CCQ  positiv
 30Q  chir_06  CCI  CCD  CBE  CCQ  negativ
 30Q  chir_07  CCD  CCI  CAA  CBY  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
 30Q  plan-1  CAY  0.020
 30Q  plan-1  NBN  0.020
 30Q  plan-1  CBW  0.020
 30Q  plan-1  OAH  0.020
 30Q  plan-1  CBB  0.020
 30Q  plan-1  H34  0.020
 30Q  plan-2  CAT  0.020
 30Q  plan-2  CBV  0.020
 30Q  plan-2  OAG  0.020
 30Q  plan-2  CAV  0.020
 30Q  plan-3  CCD  0.020
 30Q  plan-3  CBY  0.020
 30Q  plan-3  OAJ  0.020
 30Q  plan-3  SBU  0.020

