# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:21:08 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN
#
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
 7Q2  7Q2  "(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione"
  ligand  58  26  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7Q2
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
 7Q2  CAA  C  CH2   0  -0.567   2.2207  -17.7973  54.3141
 7Q2  CAB  C  CH2   0  -0.458   2.9789  -18.4998  53.1775
 7Q2  CAD  C  C     0   0.428   1.0781  -18.7316  54.6916
 7Q2  CAE  C  CH3   0  -0.670   2.1509  -20.8956  54.7986
 7Q2  CAF  C  CT    0  -0.204   1.2466  -20.0181  53.9114
 7Q2  CAG  C  CH1   0  -0.198   1.9425  -19.4939  52.6507
 7Q2  CAH  C  CH2   0  -0.404  -0.0177  -20.7623  53.5160
 7Q2  CAI  C  CH1   0  -0.251   2.3630  -20.6096  51.7119
 7Q2  CAJ  C  CH2   0  -0.544   3.0788  -20.0452  50.4792
 7Q2  CAK  C  CH2   0  -0.455   0.3195  -21.8928  52.5370
 7Q2  CAL  C  CH1   0  -0.175   1.1121  -21.4168  51.3096
 7Q2  CAM  C  C     0   0.433   3.3353  -21.1173  49.4572
 7Q2  CAP  C  CT    0  -0.081   1.4461  -22.5471  50.3000
 7Q2  CAQ  C  CH1   0  -0.352   2.1008  -21.8853  49.0545
 7Q2  CAR  C  CH2   0  -0.423   0.1493  -23.2166  49.8205
 7Q2  CAS  C  CH2   0  -0.514   2.3519  -22.8560  47.9043
 7Q2  CAT  C  CH2   0  -0.529   0.3318  -24.1968  48.6580
 7Q2  CAU  C  C     0   0.251   1.0907  -23.5715  47.5285
 7Q2  CAY  C  CH2   0  -0.312   0.3855  -25.3775  43.9584
 7Q2  NAV  N  N     0  -0.146   0.7927  -23.5921  46.2932
 7Q2  NAZ  N  NH2   0  -0.801   0.0738  -25.4618  42.5403
 7Q2  OAC  O  O     0  -0.391   0.1979  -18.4815  55.4785
 7Q2  OAN  O  O     0  -0.393   4.4326  -21.3444  48.9981
 7Q2  OAW  O  O2    0  -0.407  -0.3635  -24.2783  46.0125
 7Q2  H1   H  HCH2  0   0.278   2.8365  -17.5741  55.1880
 7Q2  H2   H  HCH2  0   0.277   1.7945  -16.8455  53.9857
 7Q2  H3   H  HCH2  0   0.234   3.8679  -19.0151  53.5470
 7Q2  H4   H  HCH2  0   0.251   3.3088  -17.7986  52.4116
 7Q2  H5   H  HCH3  0   0.245   1.6116  -21.1774  55.7043
 7Q2  H6   H  HCH3  0   0.249   2.4478  -21.8144  54.2955
 7Q2  H7   H  HCH3  0   0.246   3.0657  -20.3880  55.1066
 7Q2  H8   H  HCH1  0   0.233   1.1904  -18.8952  52.1112
 7Q2  H9   H  HCH2  0   0.228  -0.7161  -20.0671  53.0389
 7Q2  H10  H  HCH2  0   0.234  -0.5279  -21.1716  54.3914
 7Q2  H11  H  HCH1  0   0.241   3.0701  -21.2623  52.2356
 7Q2  H12  H  HCH2  0   0.264   4.0156  -19.5593  50.7558
 7Q2  H13  H  HCH2  0   0.257   2.4330  -19.2895  50.0159
 7Q2  H14  H  HCH2  0   0.246  -0.6170  -22.3484  52.2109
 7Q2  H15  H  HCH2  0   0.228   0.8656  -22.6786  53.0646
 7Q2  H16  H  HCH1  0   0.219   0.4559  -20.7147  50.7721
 7Q2  H20  H  HCH1  0   0.275   1.3845  -21.1283  48.7020
 7Q2  H21  H  HCH2  0   0.235  -0.5560  -22.4350  49.5189
 7Q2  H22  H  HCH2  0   0.247  -0.3183  -23.7587  50.6443
 7Q2  H23  H  HCH2  0   0.253   3.1064  -23.5976  48.1850
 7Q2  H24  H  HCH2  0   0.261   2.7439  -22.3245  47.0365
 7Q2  H25  H  HCH2  0   0.270  -0.6420  -24.5636  48.3402
 7Q2  H26  H  HCH2  0   0.257   0.8951  -25.0730  48.9960
 7Q2  H27  H  HCH2  0   0.207  -0.4325  -23.3898  44.1388
 7Q2  H28  H  HCH2  0   0.227  -1.5859  -24.6839  44.4835
 7Q2  H29  H  HCH2  0   0.198   0.3110  -26.3348  44.4928
 7Q2  H30  H  HCH2  0   0.224   1.4175  -25.0365  44.0662
 7Q2  H31  H  HNH2  0   0.351   0.7767  -26.0169  42.0710
 7Q2  H32  H  HNH2  0   0.342  -0.7983  -25.9607  42.4145
 7Q2  CAO  C  CH3   0  -0.685   2.3765  -23.5972  50.9147
 7Q2  H17  H  HCH3  0   0.242   1.8823  -24.1250  51.7312
 7Q2  CAX  C  CH2   0  -0.153  -0.5471  -24.3699  44.6134
 7Q2  H18  H  HCH3  0   0.244   2.6762  -24.3536  50.1903
 7Q2  H19  H  HCH3  0   0.238   3.2962  -23.1685  51.3152

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
 7Q2  NAZ  CAY  single  1.454  0.020  1.454
 7Q2  CAY  CAX  single  1.521  0.020  1.521
 7Q2  CAX  OAW  single  1.414  0.020  1.414
 7Q2  OAW  NAV  single  1.373  0.020  1.373
 7Q2  NAV  CAU  double  1.271  0.020  1.271
 7Q2  CAU  CAS  single  1.498  0.020  1.498
 7Q2  CAU  CAT  single  1.498  0.020  1.498
 7Q2  CAS  CAQ  single  1.526  0.020  1.526
 7Q2  CAT  CAR  single  1.531  0.020  1.531
 7Q2  OAN  CAM  double  1.211  0.020  1.211
 7Q2  CAQ  CAM  single  1.509  0.020  1.509
 7Q2  CAQ  CAP  single  1.555  0.020  1.555
 7Q2  CAM  CAJ  single  1.503  0.020  1.503
 7Q2  CAR  CAP  single  1.536  0.020  1.536
 7Q2  CAP  CAO  single  1.532  0.020  1.532
 7Q2  CAP  CAL  single  1.552  0.020  1.552
 7Q2  CAJ  CAI  single  1.533  0.020  1.533
 7Q2  CAL  CAI  single  1.542  0.020  1.542
 7Q2  CAL  CAK  single  1.537  0.020  1.537
 7Q2  CAI  CAG  single  1.518  0.020  1.518
 7Q2  CAK  CAH  single  1.533  0.020  1.533
 7Q2  CAG  CAB  single  1.530  0.020  1.530
 7Q2  CAG  CAF  single  1.532  0.020  1.532
 7Q2  CAB  CAA  single  1.536  0.020  1.536
 7Q2  CAH  CAF  single  1.519  0.020  1.519
 7Q2  CAF  CAE  single  1.541  0.020  1.541
 7Q2  CAF  CAD  single  1.514  0.020  1.514
 7Q2  CAA  CAD  single  1.523  0.020  1.523
 7Q2  CAD  OAC  double  1.207  0.020  1.207
 7Q2  CAA  H1   single  0.970  0.020  1.090
 7Q2  CAA  H2   single  0.970  0.020  1.090
 7Q2  CAB  H3   single  0.970  0.020  1.090
 7Q2  CAB  H4   single  0.970  0.020  1.090
 7Q2  CAE  H5   single  0.970  0.020  1.090
 7Q2  CAE  H6   single  0.970  0.020  1.090
 7Q2  CAE  H7   single  0.970  0.020  1.090
 7Q2  CAG  H8   single  0.970  0.020  1.090
 7Q2  CAH  H9   single  0.970  0.020  1.090
 7Q2  CAH  H10  single  0.970  0.020  1.090
 7Q2  CAI  H11  single  0.970  0.020  1.090
 7Q2  CAJ  H12  single  0.970  0.020  1.090
 7Q2  CAJ  H13  single  0.970  0.020  1.090
 7Q2  CAK  H14  single  0.970  0.020  1.090
 7Q2  CAK  H15  single  0.970  0.020  1.090
 7Q2  CAL  H16  single  0.970  0.020  1.090
 7Q2  CAO  H17  single  0.970  0.020  1.090
 7Q2  CAO  H18  single  0.970  0.020  1.090
 7Q2  CAO  H19  single  0.970  0.020  1.090
 7Q2  CAQ  H20  single  0.970  0.020  1.090
 7Q2  CAR  H21  single  0.970  0.020  1.090
 7Q2  CAR  H22  single  0.970  0.020  1.090
 7Q2  CAS  H23  single  0.970  0.020  1.090
 7Q2  CAS  H24  single  0.970  0.020  1.090
 7Q2  CAT  H25  single  0.970  0.020  1.090
 7Q2  CAT  H26  single  0.970  0.020  1.090
 7Q2  CAX  H27  single  0.970  0.020  1.090
 7Q2  CAX  H28  single  0.970  0.020  1.090
 7Q2  CAY  H29  single  0.970  0.020  1.090
 7Q2  CAY  H30  single  0.970  0.020  1.090
 7Q2  NAZ  H31  single  0.890  0.020  1.040
 7Q2  NAZ  H32  single  0.890  0.020  1.040

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
 7Q2  H2   CAA  H1   106.40  3.000
 7Q2  H2   CAA  CAD  108.42  3.000
 7Q2  H1   CAA  CAD  110.49  3.000
 7Q2  H2   CAA  CAB  111.60  3.000
 7Q2  H1   CAA  CAB  114.02  3.000
 7Q2  CAD  CAA  CAB  105.85  3.000
 7Q2  H4   CAB  H3   107.16  3.000
 7Q2  H4   CAB  CAG  112.41  3.000
 7Q2  H3   CAB  CAG  111.19  3.000
 7Q2  H4   CAB  CAA  112.04  3.000
 7Q2  H3   CAB  CAA  111.55  3.000
 7Q2  CAG  CAB  CAA  102.56  3.000
 7Q2  OAC  CAD  CAF  126.39  3.000
 7Q2  OAC  CAD  CAA  125.55  3.000
 7Q2  CAF  CAD  CAA  108.06  3.000
 7Q2  H7   CAE  H6   107.13  3.000
 7Q2  H7   CAE  H5   107.48  3.000
 7Q2  H6   CAE  H5   107.48  3.000
 7Q2  H7   CAE  CAF  112.94  3.000
 7Q2  H6   CAE  CAF  111.99  3.000
 7Q2  H5   CAE  CAF  109.56  3.000
 7Q2  CAH  CAF  CAG  109.35  3.000
 7Q2  CAH  CAF  CAE  111.05  3.000
 7Q2  CAG  CAF  CAE  113.70  3.000
 7Q2  CAE  CAF  CAD  104.62  3.000
 7Q2  CAH  CAF  CAD  117.24  3.000
 7Q2  CAG  CAF  CAD  100.59  3.000
 7Q2  H8   CAG  CAI  106.60  3.000
 7Q2  H8   CAG  CAF  106.18  3.000
 7Q2  CAI  CAG  CAF  112.54  3.000
 7Q2  H8   CAG  CAB  106.13  3.000
 7Q2  CAF  CAG  CAB  104.28  3.000
 7Q2  CAI  CAG  CAB  120.20  3.000
 7Q2  H10  CAH  H9   106.80  3.000
 7Q2  H10  CAH  CAK  109.76  3.000
 7Q2  H9   CAH  CAK  109.29  3.000
 7Q2  H10  CAH  CAF  111.31  3.000
 7Q2  H9   CAH  CAF  109.47  3.000
 7Q2  CAK  CAH  CAF  110.14  3.000
 7Q2  H11  CAI  CAL  109.65  3.000
 7Q2  H11  CAI  CAJ  107.60  3.000
 7Q2  CAL  CAI  CAJ  111.20  3.000
 7Q2  H11  CAI  CAG  108.73  3.000
 7Q2  CAL  CAI  CAG  108.75  3.000
 7Q2  CAJ  CAI  CAG  110.87  3.000
 7Q2  H13  CAJ  H12  107.81  3.000
 7Q2  H13  CAJ  CAM  107.74  3.000
 7Q2  H12  CAJ  CAM  110.09  3.000
 7Q2  H13  CAJ  CAI  108.56  3.000
 7Q2  H12  CAJ  CAI  111.16  3.000
 7Q2  CAM  CAJ  CAI  111.33  3.000
 7Q2  H15  CAK  H14  105.84  3.000
 7Q2  H15  CAK  CAL  110.52  3.000
 7Q2  H14  CAK  CAL  109.47  3.000
 7Q2  H15  CAK  CAH  109.39  3.000
 7Q2  H14  CAK  CAH  108.06  3.000
 7Q2  CAL  CAK  CAH  113.27  3.000
 7Q2  H16  CAL  CAP  105.97  3.000
 7Q2  H16  CAL  CAK  106.26  3.000
 7Q2  CAP  CAL  CAK  113.90  3.000
 7Q2  H16  CAL  CAI  106.08  3.000
 7Q2  CAK  CAL  CAI  111.85  3.000
 7Q2  CAP  CAL  CAI  112.11  3.000
 7Q2  OAN  CAM  CAQ  123.02  3.000
 7Q2  CAQ  CAM  CAJ  113.89  3.000
 7Q2  OAN  CAM  CAJ  123.10  3.000
 7Q2  CAR  CAP  CAQ  106.91  3.000
 7Q2  CAR  CAP  CAO  109.83  3.000
 7Q2  CAQ  CAP  CAO  110.95  3.000
 7Q2  CAO  CAP  CAL  111.65  3.000
 7Q2  CAR  CAP  CAL  109.80  3.000
 7Q2  CAQ  CAP  CAL  107.56  3.000
 7Q2  H20  CAQ  CAS  107.66  3.000
 7Q2  H20  CAQ  CAP  105.99  3.000
 7Q2  CAS  CAQ  CAP  113.72  3.000
 7Q2  H20  CAQ  CAM  105.55  3.000
 7Q2  CAP  CAQ  CAM  110.33  3.000
 7Q2  CAS  CAQ  CAM  112.98  3.000
 7Q2  H22  CAR  H21  106.65  3.000
 7Q2  H22  CAR  CAT  107.83  3.000
 7Q2  H21  CAR  CAT  108.93  3.000
 7Q2  H22  CAR  CAP  110.03  3.000
 7Q2  H21  CAR  CAP  108.58  3.000
 7Q2  CAT  CAR  CAP  114.54  3.000
 7Q2  H24  CAS  H23  106.65  3.000
 7Q2  H24  CAS  CAU  109.62  3.000
 7Q2  H23  CAS  CAU  108.73  3.000
 7Q2  H24  CAS  CAQ  110.42  3.000
 7Q2  H23  CAS  CAQ  110.56  3.000
 7Q2  CAU  CAS  CAQ  110.76  3.000
 7Q2  H26  CAT  H25  106.30  3.000
 7Q2  H26  CAT  CAU  107.83  3.000
 7Q2  H25  CAT  CAU  111.96  3.000
 7Q2  H26  CAT  CAR  109.82  3.000
 7Q2  H25  CAT  CAR  109.32  3.000
 7Q2  CAU  CAT  CAR  111.45  3.000
 7Q2  NAV  CAU  CAT  127.41  3.000
 7Q2  CAT  CAU  CAS  115.90  3.000
 7Q2  NAV  CAU  CAS  116.68  3.000
 7Q2  H30  CAY  H29  106.74  3.000
 7Q2  H30  CAY  NAZ  108.47  3.000
 7Q2  H29  CAY  NAZ  114.15  3.000
 7Q2  H30  CAY  CAX  109.27  3.000
 7Q2  H29  CAY  CAX  109.03  3.000
 7Q2  NAZ  CAY  CAX  109.08  3.000
 7Q2  OAW  NAV  CAU  113.83  3.000
 7Q2  H32  NAZ  H31  105.70  3.000
 7Q2  H32  NAZ  CAY  109.53  3.000
 7Q2  H31  NAZ  CAY  109.59  3.000
 7Q2  NAV  OAW  CAX  110.11  3.000
 7Q2  H19  CAO  H18  106.56  3.000
 7Q2  H19  CAO  H17  107.30  3.000
 7Q2  H18  CAO  H17  106.65  3.000
 7Q2  H19  CAO  CAP  112.95  3.000
 7Q2  H18  CAO  CAP  112.10  3.000
 7Q2  H17  CAO  CAP  110.91  3.000
 7Q2  H28  CAX  H27  107.76  3.000
 7Q2  H28  CAX  OAW  105.05  3.000
 7Q2  H27  CAX  OAW  110.93  3.000
 7Q2  H28  CAX  CAY  109.95  3.000
 7Q2  H27  CAX  CAY  110.00  3.000
 7Q2  OAW  CAX  CAY  112.91  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
 7Q2  Var_01  CAF  CAD  CAA  CAB     6.15  30.0  1
 7Q2  Var_02  CAG  CAB  CAA  CAD    20.28  30.0  1
 7Q2  Var_03  CAL  CAK  CAH  CAF   -53.82  30.0  1
 7Q2  Var_04  CAQ  CAM  CAJ  CAI    53.87  30.0  1
 7Q2  Var_05  CAU  CAT  CAR  CAP   -51.58  30.0  1
 7Q2  Var_06  CAT  CAU  CAS  CAQ   -49.96  30.0  1
 7Q2  Var_07  CAS  CAU  CAT  CAR    48.43  30.0  1
 7Q2  Var_08  OAC  CAD  CAA  CAB  -173.97  30.0  1
 7Q2  Var_09  OAN  CAM  CAJ  CAI  -126.14  30.0  1
 7Q2  Var_10  NAV  CAU  CAS  CAQ   130.74  30.0  1
 7Q2  Var_11  NAV  CAU  CAT  CAR  -132.35  30.0  1
 7Q2  Var_12  H3   CAB  CAA  CAD   -98.81  30.0  1
 7Q2  Var_13  H4   CAB  CAA  CAD   141.05  30.0  1
 7Q2  Var_14  H14  CAK  CAH  CAF  -175.28  30.0  1
 7Q2  Var_15  H15  CAK  CAH  CAF    69.95  30.0  1
 7Q2  Var_16  H1   CAA  CAD  CAF  -117.75  30.0  1
 7Q2  Var_17  H2   CAA  CAD  CAF   126.01  30.0  1
 7Q2  Var_18  H1   CAA  CAB  CAG   141.93  30.0  1
 7Q2  Var_19  H2   CAA  CAB  CAG   -97.47  30.0  1
 7Q2  Var_20  H9   CAH  CAK  CAL    66.47  30.0  1
 7Q2  Var_21  H10  CAH  CAK  CAL  -176.72  30.0  1
 7Q2  Var_22  H25  CAT  CAR  CAP  -175.88  30.0  1
 7Q2  Var_23  H26  CAT  CAR  CAP    67.85  30.0  1
 7Q2  Var_24  H12  CAJ  CAM  CAQ   177.62  30.0  1
 7Q2  Var_25  H13  CAJ  CAM  CAQ   -65.06  30.0  1
 7Q2  Var_26  H25  CAT  CAU  CAS   171.23  30.0  1
 7Q2  Var_27  H26  CAT  CAU  CAS   -72.18  30.0  1
 7Q2  Var_28  H23  CAS  CAU  CAT    71.72  30.0  1
 7Q2  Var_29  H24  CAS  CAU  CAT  -172.05  30.0  1
 7Q2  Var_30  H21  CAR  CAT  CAU    70.21  30.0  1
 7Q2  Var_31  H22  CAR  CAT  CAU  -174.42  30.0  1
 7Q2  Var_32  OAW  NAV  CAU  CAS   179.15   0.0  2
 7Q2  Var_33  OAW  NAV  CAU  CAT    -0.07   0.0  2
 7Q2  Var_34  H23  CAS  CAU  NAV  -107.59  30.0  1
 7Q2  Var_35  H24  CAS  CAU  NAV     8.64  30.0  1
 7Q2  Var_36  H25  CAT  CAU  NAV    -9.55  30.0  1
 7Q2  Var_37  H26  CAT  CAU  NAV   107.04  30.0  1
 7Q2  Var_38  H1   CAA  CAD  OAC    62.13  30.0  1
 7Q2  Var_39  H2   CAA  CAD  OAC   -54.11  30.0  1
 7Q2  Var_40  H12  CAJ  CAM  OAN    -2.39  30.0  1
 7Q2  Var_41  H13  CAJ  CAM  OAN   114.92  30.0  1
 7Q2  Var_42  CAX  OAW  NAV  CAU  -174.01  30.0  1
 7Q2  Var_43  NAV  OAW  CAX  CAY    74.51  30.0  3
 7Q2  Var_44  OAW  CAX  CAY  NAZ   176.69  30.0  3
 7Q2  Var_45  H31  NAZ  CAY  CAX   171.27  30.0  3
 7Q2  Var_46  H32  NAZ  CAY  CAX   -73.20  30.0  3
 7Q2  Var_47  H27  CAX  OAW  NAV   -49.50  30.0  2
 7Q2  Var_48  H28  CAX  OAW  NAV  -165.68  30.0  2
 7Q2  Var_49  H27  CAX  CAY  NAZ   -58.80  30.0  3
 7Q2  Var_50  H28  CAX  CAY  NAZ    59.73  30.0  3
 7Q2  Var_51  H29  CAY  CAX  OAW    51.43  30.0  1
 7Q2  Var_52  H30  CAY  CAX  OAW   -64.89  30.0  1

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
 7Q2  chir_01  CAF  CAH  CAG  CAD  negativ
 7Q2  chir_02  CAG  CAF  CAB  CAI  negativ
 7Q2  chir_03  CAI  CAG  CAL  CAJ  negativ
 7Q2  chir_04  CAL  CAP  CAI  CAK  positiv
 7Q2  chir_05  CAP  CAR  CAQ  CAL  negativ
 7Q2  chir_06  CAQ  CAS  CAM  CAP  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
 7Q2  plan-1  CAA  0.020
 7Q2  plan-1  CAD  0.020
 7Q2  plan-1  CAF  0.020
 7Q2  plan-1  OAC  0.020
 7Q2  plan-2  CAJ  0.020
 7Q2  plan-2  CAM  0.020
 7Q2  plan-2  CAQ  0.020
 7Q2  plan-2  OAN  0.020
 7Q2  plan-3  CAS  0.020
 7Q2  plan-3  CAT  0.020
 7Q2  plan-3  CAU  0.020
 7Q2  plan-3  NAV  0.020
 7Q2  plan-3  OAW  0.020

