# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:21:39 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
#
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
 V68  V68  1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  65  33  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V68
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
 V68  CAL  C  CH2   0  -0.421  -4.6061  -1.6738  -0.0898
 V68  CAN  C  CH2   0  -0.274  -5.5283  -2.3927  -1.0621
 V68  NBF  N  NT    0  -0.407  -6.8013  -2.7174  -0.4481
 V68  CAC  C  CH3   0  -0.518  -7.6382  -3.4813  -1.3432
 V68  CAO  C  CH2   0  -0.275  -7.4777  -1.5254   0.0241
 V68  CAM  C  CH2   0  -0.427  -6.6317  -0.7794   1.0433
 V68  CBE  C  CH1   0  -0.266  -5.2692  -0.4162   0.4617
 V68  CAQ  C  CH2   0  -0.290  -4.4224   0.2940   1.5138
 V68  NBG  N  NR5   0  -0.370  -3.1651   0.7815   0.9927
 V68  NAT  N  N     0  -0.271  -2.0425   0.0523   1.0660
 V68  C4   C  CR56  0   0.581  -2.9621   1.9245   0.3142
 V68  N3   N  N     0  -0.464  -3.8683   2.8719   0.0556
 V68  C2   C  CR16  0   0.051  -3.3600   3.8630  -0.6461
 V68  N1   N  N     0  -0.477  -2.1238   3.9901  -1.1261
 V68  C6   C  CR6   0   0.429  -1.2307   3.0286  -0.8795
 V68  NAD  N  NH2   0  -0.815  -0.0125   3.1613  -1.4094
 V68  C5   C  CR56  0  -0.260  -1.6204   1.9314  -0.0753
 V68  CAY  C  CR5   0   0.264  -1.0934   0.7157   0.4454
 V68  CAW  C  CR6   0   0.035   0.2662   0.1742   0.3711
 V68  CAK  C  CR16  0  -0.413   1.3626   0.9786   0.5606
 V68  CAF  C  CR16  0  -0.284   0.4626  -1.2091   0.1223
 V68  CAH  C  CR16  0  -0.311   1.7185  -1.7362   0.0424
 V68  CAZ  C  CR66  0   0.140   2.8658  -0.9187   0.2081
 V68  CAJ  C  CR16  0  -0.439   4.1711  -1.4338   0.1113
 V68  CBA  C  CR66  0   0.123   2.6741   0.4605   0.4783
 V68  CAG  C  CR16  0  -0.300   3.8128   1.2739   0.6550
 V68  CAE  C  CR16  0  -0.376   5.0776   0.7601   0.5588
 V68  CAV  C  CR6   0   0.407   5.2663  -0.6149   0.2786
 V68  OAU  O  O2    0  -0.473   6.4774  -1.1852   0.1656
 V68  CAP  C  CH2   0  -0.158   7.6442  -0.3887   0.3009
 V68  CBD  C  CH1   0  -0.280   8.8662  -1.2618   0.0764
 V68  CAB  C  CH3   0  -0.652   8.8748  -1.8846  -1.3156
 V68  CAA  C  CH3   0  -0.661  10.1177  -0.4202   0.3065
 V68  H1   H  HCH2  0   0.214  -4.3576  -2.3460   0.7382
 V68  H2   H  HCH2  0   0.238  -3.6702  -1.4355  -0.5993
 V68  H3   H  HCH2  0   0.182  -5.6642  -1.7668  -1.9639
 V68  H4   H  HCH2  0   0.233  -5.0569  -3.3201  -1.3980
 V68  H6   H  HCH3  0   0.231  -7.1344  -4.4059  -1.6298
 V68  H7   H  HCH3  0   0.231  -8.5723  -3.7489  -0.8467
 V68  H8   H  HCH3  0   0.189  -7.8949  -2.9411  -2.2686
 V68  H9   H  HCH2  0   0.183  -7.7250  -0.8452  -0.8121
 V68  H10  H  HCH2  0   0.234  -8.4275  -1.8190   0.4783
 V68  H11  H  HCH2  0   0.235  -7.1625   0.1198   1.3667
 V68  H12  H  HCH2  0   0.218  -6.4976  -1.4091   1.9294
 V68  H13  H  HCH1  0   0.232  -5.4302   0.2871  -0.3652
 V68  H14  H  HCH2  0   0.266  -4.9673   1.1502   1.9142
 V68  H15  H  HCH2  0   0.263  -4.1944  -0.3720   2.3470
 V68  H16  H  HCR6  0   0.254  -4.0342   4.6810  -0.8790
 V68  H17  H  HNH2  0   0.405   0.1569   3.9162  -2.0533
 V68  H18  H  HNH2  0   0.413   0.6398   2.3971  -1.4145
 V68  H19  H  HCR6  0   0.271   1.2370   2.0286   0.8016
 V68  H20  H  HCR6  0   0.256  -0.4010  -1.8463  -0.0178
 V68  H21  H  HCR6  0   0.256   1.8497  -2.7930  -0.1563
 V68  H22  H  HCR6  0   0.259   4.3166  -2.4872  -0.0980
 V68  H23  H  HCR6  0   0.263   3.6818   2.3285   0.8652
 V68  H24  H  HCR6  0   0.285   5.9219   1.4207   0.6982
 V68  H25  H  HCH2  0   0.216   7.6350   0.4307  -0.4298
 V68  H26  H  HCH2  0   0.230   7.6810   0.0595   1.3008
 V68  H27  H  HCH1  0   0.232   8.8512  -2.0642   0.8222
 V68  H28  H  HCH3  0   0.214   8.8714  -1.1110  -2.0875
 V68  H29  H  HCH3  0   0.229   9.7705  -2.4908  -1.4591
 V68  H30  H  HCH3  0   0.234   8.0118  -2.5289  -1.4825
 V68  H31  H  HCH3  0   0.230  10.1293   0.0238   1.3034
 V68  H32  H  HCH3  0   0.237  11.0169  -1.0286   0.2066
 V68  H33  H  HCH3  0   0.220  10.1854   0.3918  -0.4213

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
 V68  CAO  CAM  single    1.520  0.020  1.520
 V68  CAO  NBF  single    1.450  0.020  1.450
 V68  CAM  CBE  single    1.525  0.020  1.525
 V68  CAC  NBF  single    1.444  0.020  1.444
 V68  NBF  CAN  single    1.450  0.020  1.450
 V68  CBE  CAQ  single    1.526  0.020  1.526
 V68  CBE  CAL  single    1.525  0.020  1.525
 V68  CAN  CAL  single    1.521  0.020  1.521
 V68  CAQ  NBG  single    1.446  0.020  1.446
 V68  N3   C2   aromatic  1.316  0.020  1.316
 V68  N3   C4   aromatic  1.336  0.020  1.336
 V68  C2   N1   aromatic  1.332  0.020  1.332
 V68  NBG  C4   aromatic  1.345  0.020  1.345
 V68  NBG  NAT  aromatic  1.341  0.020  1.341
 V68  C4   C5   aromatic  1.397  0.020  1.397
 V68  CAF  CAH  aromatic  1.364  0.020  1.364
 V68  CAF  CAW  aromatic  1.419  0.020  1.419
 V68  NAT  CAY  aromatic  1.314  0.020  1.314
 V68  N1   C6   aromatic  1.335  0.020  1.335
 V68  C5   C6   aromatic  1.415  0.020  1.415
 V68  C5   CAY  aromatic  1.424  0.020  1.424
 V68  C6   NAD  single    1.335  0.020  1.335
 V68  CAY  CAW  single    1.465  0.020  1.465
 V68  CAH  CAZ  aromatic  1.418  0.020  1.418
 V68  CAW  CAK  aromatic  1.373  0.020  1.373
 V68  CAZ  CAJ  aromatic  1.407  0.020  1.407
 V68  CAZ  CBA  aromatic  1.418  0.020  1.418
 V68  CAJ  CAV  aromatic  1.378  0.020  1.378
 V68  CAA  CBD  single    1.526  0.020  1.526
 V68  CAK  CBA  aromatic  1.412  0.020  1.412
 V68  CBA  CAG  aromatic  1.411  0.020  1.411
 V68  CAP  CBD  single    1.519  0.020  1.519
 V68  CAP  OAU  single    1.419  0.020  1.419
 V68  CBD  CAB  single    1.525  0.020  1.525
 V68  CAV  OAU  single    1.343  0.020  1.343
 V68  CAV  CAE  aromatic  1.416  0.020  1.416
 V68  CAG  CAE  aromatic  1.369  0.020  1.369
 V68  CAL  H1   single    0.970  0.020  1.090
 V68  CAL  H2   single    0.970  0.020  1.090
 V68  CAN  H3   single    0.970  0.020  1.090
 V68  CAN  H4   single    0.970  0.020  1.090
 V68  CAC  H6   single    0.970  0.020  1.090
 V68  CAC  H7   single    0.970  0.020  1.090
 V68  CAC  H8   single    0.970  0.020  1.090
 V68  CAO  H9   single    0.970  0.020  1.090
 V68  CAO  H10  single    0.970  0.020  1.090
 V68  CAM  H11  single    0.970  0.020  1.090
 V68  CAM  H12  single    0.970  0.020  1.090
 V68  CBE  H13  single    0.970  0.020  1.090
 V68  CAQ  H14  single    0.970  0.020  1.090
 V68  CAQ  H15  single    0.970  0.020  1.090
 V68  C2   H16  single    0.930  0.020  1.080
 V68  NAD  H17  single    0.860  0.020  1.020
 V68  NAD  H18  single    0.860  0.020  1.020
 V68  CAK  H19  single    0.930  0.020  1.080
 V68  CAF  H20  single    0.930  0.020  1.080
 V68  CAH  H21  single    0.930  0.020  1.080
 V68  CAJ  H22  single    0.930  0.020  1.080
 V68  CAG  H23  single    0.930  0.020  1.080
 V68  CAE  H24  single    0.930  0.020  1.080
 V68  CAP  H25  single    0.970  0.020  1.090
 V68  CAP  H26  single    0.970  0.020  1.090
 V68  CBD  H27  single    0.970  0.020  1.090
 V68  CAB  H28  single    0.970  0.020  1.090
 V68  CAB  H29  single    0.970  0.020  1.090
 V68  CAB  H30  single    0.970  0.020  1.090
 V68  CAA  H31  single    0.970  0.020  1.090
 V68  CAA  H32  single    0.970  0.020  1.090
 V68  CAA  H33  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
 V68  H2   CAL  H1   106.99  3.000
 V68  H2   CAL  CBE  111.19  3.000
 V68  H1   CAL  CBE  109.35  3.000
 V68  H2   CAL  CAN  108.94  3.000
 V68  H1   CAL  CAN  109.32  3.000
 V68  CBE  CAL  CAN  110.94  3.000
 V68  H4   CAN  H3   106.42  3.000
 V68  H4   CAN  NBF  108.58  3.000
 V68  H3   CAN  NBF  111.35  3.000
 V68  H4   CAN  CAL  109.63  3.000
 V68  H3   CAN  CAL  109.16  3.000
 V68  NBF  CAN  CAL  111.56  3.000
 V68  CAO  NBF  CAC  111.50  3.000
 V68  CAC  NBF  CAN  111.39  3.000
 V68  CAO  NBF  CAN  111.31  3.000
 V68  H8   CAC  H7   107.63  3.000
 V68  H8   CAC  H6   107.60  3.000
 V68  H7   CAC  H6   107.87  3.000
 V68  H8   CAC  NBF  113.35  3.000
 V68  H7   CAC  NBF  110.11  3.000
 V68  H6   CAC  NBF  110.09  3.000
 V68  H10  CAO  H9   106.56  3.000
 V68  H10  CAO  CAM  109.69  3.000
 V68  H9   CAO  CAM  109.24  3.000
 V68  H10  CAO  NBF  108.66  3.000
 V68  H9   CAO  NBF  111.33  3.000
 V68  CAM  CAO  NBF  111.24  3.000
 V68  H12  CAM  H11  107.04  3.000
 V68  H12  CAM  CBE  109.64  3.000
 V68  H11  CAM  CBE  110.53  3.000
 V68  H12  CAM  CAO  109.17  3.000
 V68  H11  CAM  CAO  109.37  3.000
 V68  CBE  CAM  CAO  111.00  3.000
 V68  H13  CBE  CAQ  107.62  3.000
 V68  H13  CBE  CAM  107.99  3.000
 V68  CAQ  CBE  CAM  110.10  3.000
 V68  H13  CBE  CAL  108.65  3.000
 V68  CAQ  CBE  CAL  113.07  3.000
 V68  CAM  CBE  CAL  109.26  3.000
 V68  H15  CAQ  H14  107.65  3.000
 V68  H15  CAQ  NBG  107.42  3.000
 V68  H14  CAQ  NBG  107.58  3.000
 V68  H15  CAQ  CBE  111.01  3.000
 V68  H14  CAQ  CBE  109.94  3.000
 V68  NBG  CAQ  CBE  113.02  3.000
 V68  C4   NBG  NAT  111.32  3.000
 V68  NAT  NBG  CAQ  121.68  3.000
 V68  C4   NBG  CAQ  126.85  3.000
 V68  CAY  NAT  NBG  107.72  3.000
 V68  C5   C4   N3   126.43  3.000
 V68  C5   C4   NBG  106.85  3.000
 V68  N3   C4   NBG  126.72  3.000
 V68  C2   N3   C4   112.03  3.000
 V68  H16  C2   N1   115.30  3.000
 V68  H16  C2   N3   116.23  3.000
 V68  N1   C2   N3   128.47  3.000
 V68  C6   N1   C2   119.04  3.000
 V68  C5   C6   NAD  123.64  3.000
 V68  NAD  C6   N1   117.74  3.000
 V68  C5   C6   N1   118.63  3.000
 V68  H18  NAD  H17  117.26  3.000
 V68  H18  NAD  C6   121.25  3.000
 V68  H17  NAD  C6   118.82  3.000
 V68  CAY  C5   C6   140.18  3.000
 V68  CAY  C5   C4   104.44  3.000
 V68  C6   C5   C4   115.26  3.000
 V68  CAW  CAY  C5   129.83  3.000
 V68  CAW  CAY  NAT  120.51  3.000
 V68  C5   CAY  NAT  109.67  3.000
 V68  CAF  CAW  CAK  118.99  3.000
 V68  CAK  CAW  CAY  121.16  3.000
 V68  CAF  CAW  CAY  119.84  3.000
 V68  H19  CAK  CBA  118.40  3.000
 V68  H19  CAK  CAW  120.35  3.000
 V68  CBA  CAK  CAW  121.23  3.000
 V68  H20  CAF  CAH  119.97  3.000
 V68  H20  CAF  CAW  119.08  3.000
 V68  CAH  CAF  CAW  120.95  3.000
 V68  H21  CAH  CAZ  119.06  3.000
 V68  H21  CAH  CAF  119.94  3.000
 V68  CAZ  CAH  CAF  121.00  3.000
 V68  CBA  CAZ  CAJ  119.64  3.000
 V68  CBA  CAZ  CAH  118.25  3.000
 V68  CAJ  CAZ  CAH  122.11  3.000
 V68  H22  CAJ  CAV  119.64  3.000
 V68  H22  CAJ  CAZ  119.59  3.000
 V68  CAV  CAJ  CAZ  120.78  3.000
 V68  CAG  CBA  CAZ  118.39  3.000
 V68  CAG  CBA  CAK  122.06  3.000
 V68  CAZ  CBA  CAK  119.55  3.000
 V68  H23  CAG  CAE  119.40  3.000
 V68  H23  CAG  CBA  119.21  3.000
 V68  CAE  CAG  CBA  121.39  3.000
 V68  H24  CAE  CAV  120.99  3.000
 V68  H24  CAE  CAG  118.90  3.000
 V68  CAV  CAE  CAG  120.11  3.000
 V68  OAU  CAV  CAE  123.30  3.000
 V68  CAE  CAV  CAJ  119.69  3.000
 V68  OAU  CAV  CAJ  117.00  3.000
 V68  CAP  OAU  CAV  119.66  3.000
 V68  H26  CAP  H25  107.59  3.000
 V68  H26  CAP  CBD  110.05  3.000
 V68  H25  CAP  CBD  109.72  3.000
 V68  H26  CAP  OAU  110.12  3.000
 V68  H25  CAP  OAU  110.39  3.000
 V68  CBD  CAP  OAU  108.95  3.000
 V68  H27  CBD  CAA  108.22  3.000
 V68  H27  CBD  CAB  108.80  3.000
 V68  CAA  CBD  CAB  111.00  3.000
 V68  H27  CBD  CAP  108.03  3.000
 V68  CAB  CBD  CAP  111.98  3.000
 V68  CAA  CBD  CAP  108.70  3.000
 V68  H30  CAB  H29  107.55  3.000
 V68  H30  CAB  H28  107.94  3.000
 V68  H29  CAB  H28  107.63  3.000
 V68  H30  CAB  CBD  112.13  3.000
 V68  H29  CAB  CBD  110.58  3.000
 V68  H28  CAB  CBD  110.83  3.000
 V68  H33  CAA  H32  107.61  3.000
 V68  H33  CAA  H31  107.79  3.000
 V68  H32  CAA  H31  107.57  3.000
 V68  H33  CAA  CBD  111.12  3.000
 V68  H32  CAA  CBD  110.79  3.000
 V68  H31  CAA  CBD  111.77  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
 V68  CONST_01  C2   N3   C4   NBG   180.00   0.0  0
 V68  CONST_02  C6   C5   C4   NBG   180.00   0.0  0
 V68  CONST_03  CAY  C5   C4   NBG     0.00   0.0  0
 V68  CONST_04  C5   CAY  NAT  NBG     0.00   0.0  0
 V68  CONST_05  CAW  CAY  NAT  NBG   180.00   0.0  0
 V68  CONST_06  N3   C4   NBG  NAT   180.00   0.0  0
 V68  CONST_07  C5   C4   NBG  NAT     0.00   0.0  0
 V68  CONST_08  C4   C5   CAY  NAT     0.00   0.0  0
 V68  CONST_09  C6   C5   CAY  NAT   180.00   0.0  0
 V68  CONST_12  N1   C2   N3   C4      0.00   0.0  0
 V68  CONST_13  CAY  NAT  NBG  C4      0.00   0.0  0
 V68  CONST_14  N1   C6   C5   C4      0.00   0.0  0
 V68  CONST_15  CAW  CAY  C5   C4    180.00   0.0  0
 V68  CONST_16  C6   N1   C2   N3      0.00   0.0  0
 V68  CONST_17  C6   C5   C4   N3      0.00   0.0  0
 V68  CONST_18  CAY  C5   C4   N3    180.00   0.0  0
 V68  CONST_19  C5   C4   N3   C2      0.00   0.0  0
 V68  CONST_20  C5   C6   N1   C2      0.00   0.0  0
 V68  CONST_21  CAY  C5   C6   N1    180.00   0.0  0
 V68  CONST_22  CAW  CAY  C5   C6      0.00   0.0  0
 V68  CONST_25  CAH  CAF  CAW  CAY   180.00   0.0  0
 V68  CONST_26  CBA  CAK  CAW  CAY   180.00   0.0  0
 V68  CONST_27  CAZ  CAH  CAF  CAW     0.00   0.0  0
 V68  CONST_28  CAZ  CBA  CAK  CAW     0.00   0.0  0
 V68  CONST_29  CAG  CBA  CAK  CAW   180.00   0.0  0
 V68  CONST_30  CAH  CAF  CAW  CAK     0.00   0.0  0
 V68  CONST_31  CAH  CAZ  CBA  CAK     0.00   0.0  0
 V68  CONST_32  CAJ  CAZ  CBA  CAK   180.00   0.0  0
 V68  CONST_33  CAE  CAG  CBA  CAK   180.00   0.0  0
 V68  CONST_34  CAJ  CAZ  CAH  CAF   180.00   0.0  0
 V68  CONST_35  CBA  CAZ  CAH  CAF     0.00   0.0  0
 V68  CONST_36  CBA  CAK  CAW  CAF     0.00   0.0  0
 V68  CONST_37  CAV  CAJ  CAZ  CAH   180.00   0.0  0
 V68  CONST_38  CAG  CBA  CAZ  CAH   180.00   0.0  0
 V68  CONST_39  CAE  CAV  CAJ  CAZ     0.00   0.0  0
 V68  CONST_40  CAE  CAG  CBA  CAZ     0.00   0.0  0
 V68  CONST_41  CAG  CBA  CAZ  CAJ     0.00   0.0  0
 V68  CONST_42  CAG  CAE  CAV  CAJ     0.00   0.0  0
 V68  CONST_43  CAV  CAJ  CAZ  CBA     0.00   0.0  0
 V68  CONST_44  CAV  CAE  CAG  CBA     0.00   0.0  0
 V68  CONST_45  N3   C4   NBG  CAQ     0.00   0.0  0
 V68  CONST_46  C5   C4   NBG  CAQ   180.00   0.0  0
 V68  CONST_47  CAY  NAT  NBG  CAQ   180.00   0.0  0
 V68  CONST_48  NAD  C6   C5   C4    180.00   0.0  0
 V68  CONST_49  NAD  C6   N1   C2    180.00   0.0  0
 V68  CONST_50  CAY  C5   C6   NAD     0.00   0.0  0
 V68  CONST_51  OAU  CAV  CAJ  CAZ   180.00   0.0  0
 V68  CONST_52  OAU  CAV  CAE  CAG   180.00   0.0  0
 V68  CONST_53  H16  C2   N3   C4    180.00   0.0  0
 V68  CONST_54  H20  CAF  CAW  CAY     0.00   0.0  0
 V68  CONST_55  H19  CAK  CAW  CAY     0.00   0.0  0
 V68  CONST_56  H21  CAH  CAF  CAW   180.00   0.0  0
 V68  CONST_57  H23  CAG  CBA  CAK     0.00   0.0  0
 V68  CONST_58  H22  CAJ  CAZ  CAH     0.00   0.0  0
 V68  CONST_59  H24  CAE  CAV  CAJ   180.00   0.0  0
 V68  CONST_60  H17  NAD  C6   N1      0.00   0.0  0
 V68  CONST_61  H18  NAD  C6   N1    180.00   0.0  0
 V68  Var_01    CAO  NBF  CAN  CAL    58.90  30.0  1
 V68  Var_02    CAM  CAO  NBF  CAN   -59.09  30.0  1
 V68  Var_03    CBE  CAM  CAO  NBF    56.92  30.0  1
 V68  Var_04    CBE  CAL  CAN  NBF   -56.34  30.0  1
 V68  Var_05    C4   NBG  CAQ  CBE    81.95  30.0  2
 V68  Var_06    H6   CAC  NBF  CAN    58.88  30.0  3
 V68  Var_07    CBD  CAP  OAU  CAV  -177.78  30.0  1
 V68  Var_08    CAA  CBD  CAP  OAU  -176.60  30.0  3
 V68  Var_09    H31  CAA  CBD  CAP    56.98  30.0  3
 V68  Var_10    H28  CAB  CBD  CAP    59.63  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
 V68  chir_01  CBE  CAM  CAQ  CAL  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
 V68  plan-1  CAQ  0.020
 V68  plan-1  NBG  0.020
 V68  plan-1  NAT  0.020
 V68  plan-1  C4   0.020
 V68  plan-1  N3   0.020
 V68  plan-1  C2   0.020
 V68  plan-1  N1   0.020
 V68  plan-1  C6   0.020
 V68  plan-1  NAD  0.020
 V68  plan-1  C5   0.020
 V68  plan-1  CAY  0.020
 V68  plan-1  CAW  0.020
 V68  plan-1  H16  0.020
 V68  plan-2  CAY  0.020
 V68  plan-2  CAW  0.020
 V68  plan-2  CAK  0.020
 V68  plan-2  CAF  0.020
 V68  plan-2  CAH  0.020
 V68  plan-2  CAZ  0.020
 V68  plan-2  CAJ  0.020
 V68  plan-2  CBA  0.020
 V68  plan-2  CAG  0.020
 V68  plan-2  CAE  0.020
 V68  plan-2  CAV  0.020
 V68  plan-2  OAU  0.020
 V68  plan-2  H19  0.020
 V68  plan-2  H20  0.020
 V68  plan-2  H21  0.020
 V68  plan-2  H22  0.020
 V68  plan-2  H23  0.020
 V68  plan-2  H24  0.020
 V68  plan-3  C6   0.020
 V68  plan-3  NAD  0.020
 V68  plan-3  H17  0.020
 V68  plan-3  H18  0.020

