# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:21:44 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
#
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
 7MY  7MY  7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one  ligand  66  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7MY
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
 7MY  C4   C  CR56  0   0.599   2.6818  -0.9872  -0.2290
 7MY  C5   C  CR56  0  -0.012   2.9392  -2.1927   0.4240
 7MY  C6   C  CR16  0  -0.007   1.8296  -2.9174   0.7596
 7MY  N1   N  N     0  -0.482   0.5958  -2.4871   0.4781
 7MY  N3   N  N     0  -0.495   1.5006  -0.5293  -0.5322
 7MY  CAQ  C  CH2   0  -0.261  -6.2437   0.9447   1.0695
 7MY  CAM  C  CH2   0  -0.451  -7.6029   1.2111   1.7175
 7MY  CAN  C  CH2   0  -0.451  -8.6004   1.1840   0.5399
 7MY  CAR  C  CH2   0  -0.261  -7.7293   0.9096  -0.6861
 7MY  NBG  N  NT    0  -0.417  -6.5793   0.2144  -0.1390
 7MY  CAX  C  CR6   0   0.117  -4.3976  -0.8268  -0.5308
 7MY  CAL  C  CR16  0  -0.403  -3.0696  -0.4728  -0.6885
 7MY  CAG  C  CR16  0  -0.292  -4.7060  -2.0296   0.1018
 7MY  CAE  C  CR16  0  -0.213  -3.6820  -2.8454   0.5484
 7MY  CAI  C  CR16  0  -0.318  -2.3456  -2.5009   0.3839
 7MY  CAZ  C  CR6   0   0.407  -2.0292  -1.2965  -0.2416
 7MY  C2   C  CR6   0   0.637   0.4841  -1.3265  -0.1469
 7MY  CBI  C  CR5   0  -0.368   4.4167  -2.3664   0.5846
 7MY  CAA  C  CH3   0  -0.601   4.9601  -3.5725  -0.1850
 7MY  CAB  C  CH3   0  -0.603   4.8524  -2.4148   2.0507
 7MY  CAW  C  CR5   0   0.615   4.9367  -1.0775  -0.0606
 7MY  OAC  O  O     0  -0.450   6.0966  -0.7459  -0.1557
 7MY  NBH  N  NR5   0  -0.584   3.8677  -0.3403  -0.5165
 7MY  CBF  C  CR15  0  -0.180   3.9831   0.9575  -1.1574
 7MY  CAP  C  CH2   0  -0.446   3.3351   1.0528  -2.5573
 7MY  CAO  C  CH2   0  -0.491   2.1058   1.9706  -2.4337
 7MY  CBC  C  CR56  0  -0.026   2.2705   2.6106  -1.0873
 7MY  CBB  C  CR56  0   0.131   3.3005   2.0389  -0.3601
 7MY  CAJ  C  CR16  0  -0.331   3.5950   2.4425   0.9324
 7MY  CAF  C  CR16  0  -0.247   2.8228   3.4508   1.4943
 7MY  CAH  C  CR16  0  -0.351   1.7853   4.0390   0.7797
 7MY  CAY  C  CR6   0   0.304   1.5013   3.6187  -0.5169
 7MY  OAD  O  OH1   0  -0.609   0.4740   4.2109  -1.1645
 7MY  H1   H  HCR6  0   0.242   1.8943  -3.8726   1.2696
 7MY  H3   H  HCH2  0   0.234  -5.5694   0.3711   1.7069
 7MY  H4   H  HCH2  0   0.230  -7.8413   0.4357   2.4457
 7MY  H5   H  HCH2  0   0.227  -7.6077   2.1618   2.2493
 7MY  H6   H  HCH2  0   0.229  -9.3354   0.3907   0.6751
 7MY  H7   H  HCH2  0   0.227  -9.1514   2.1178   0.4364
 7MY  H8   H  HCH2  0   0.224  -8.2289   0.3036  -1.4447
 7MY  H9   H  HCH2  0   0.183  -7.4383   1.8600  -1.1658
 7MY  H13  H  HCR6  0   0.214  -2.8301   0.4711  -1.1680
 7MY  H14  H  HCR6  0   0.234  -5.7402  -2.3106   0.2487
 7MY  H15  H  HCR6  0   0.234  -3.9192  -3.7805   1.0391
 7MY  H16  H  HCR6  0   0.279  -1.5671  -3.1555   0.7384
 7MY  H18  H  HCH3  0   0.236   4.6880  -3.5349  -1.2395
 7MY  H19  H  HCH3  0   0.239   6.0462  -3.6231  -0.1113
 7MY  H20  H  HCH3  0   0.237   4.5527  -4.4937   0.2302
 7MY  H21  H  HCH3  0   0.237   4.4675  -3.3181   2.5242
 7MY  H22  H  HCH3  0   0.238   5.9388  -2.4316   2.1336
 7MY  H23  H  HCH3  0   0.232   4.4767  -1.5605   2.6140
 7MY  H24  H  HCR5  0   0.276   5.0549   1.1444  -1.2257
 7MY  H25  H  HCH2  0   0.257   4.0575   1.4984  -3.2396
 7MY  H26  H  HCH2  0   0.258   3.0820   0.0747  -2.9614
 7MY  H27  H  HCH2  0   0.240   2.0815   2.6925  -3.2536
 7MY  H28  H  HCH2  0   0.251   1.1788   1.3947  -2.4792
 7MY  H29  H  HCR6  0   0.232   4.3983   1.9861   1.4974
 7MY  H30  H  HCR6  0   0.244   3.0228   3.7886   2.5029
 7MY  H31  H  HCR6  0   0.250   1.1879   4.8222   1.2305
 7MY  H32  H  HOH1  0   0.454   0.3879   3.8525  -2.0529
 7MY  NAV  N  NH1   0  -0.775  -0.7387  -0.8252  -0.4643
 7MY  CAS  C  CH2   0  -0.312  -5.4909   0.0602  -1.0667
 7MY  H2   H  HCH2  0   0.181  -5.7416   1.8994   0.8334
 7MY  H11  H  HCH2  0   0.238  -5.8865  -0.3889  -1.9843
 7MY  H12  H  HCH2  0   0.187  -5.0623   1.0345  -1.3657
 7MY  H17  H  HNH1  0   0.379  -0.6810   0.0644  -0.9325

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
 7MY  CAB  CBI  single    1.530  0.020  1.530
 7MY  CAF  CAH  aromatic  1.390  0.020  1.390
 7MY  CAF  CAJ  aromatic  1.389  0.020  1.389
 7MY  C6   N1   aromatic  1.337  0.020  1.337
 7MY  C6   C5   aromatic  1.367  0.020  1.367
 7MY  N1   C2   aromatic  1.323  0.020  1.323
 7MY  CAH  CAY  aromatic  1.392  0.020  1.392
 7MY  CAJ  CBB  aromatic  1.386  0.020  1.386
 7MY  C5   CBI  single    1.496  0.020  1.496
 7MY  C5   C4   aromatic  1.395  0.020  1.395
 7MY  CBI  CAA  single    1.530  0.020  1.530
 7MY  CBI  CAW  single    1.532  0.020  1.532
 7MY  C2   NAV  single    1.359  0.020  1.359
 7MY  C2   N3   aromatic  1.348  0.020  1.348
 7MY  NAV  CAZ  single    1.392  0.020  1.392
 7MY  CAZ  CAI  aromatic  1.393  0.020  1.393
 7MY  CAZ  CAL  aromatic  1.400  0.020  1.400
 7MY  C4   N3   aromatic  1.303  0.020  1.303
 7MY  C4   NBH  single    1.381  0.020  1.381
 7MY  CAI  CAE  aromatic  1.390  0.020  1.390
 7MY  CAW  NBH  single    1.376  0.020  1.376
 7MY  CAW  OAC  double    1.210  0.020  1.210
 7MY  CAL  CAX  aromatic  1.383  0.020  1.383
 7MY  CAY  OAD  single    1.351  0.020  1.351
 7MY  CAY  CBC  aromatic  1.390  0.020  1.390
 7MY  CBB  CBC  aromatic  1.384  0.020  1.384
 7MY  CBB  CBF  single    1.507  0.020  1.507
 7MY  NBH  CBF  single    1.452  0.020  1.452
 7MY  CAE  CAG  aromatic  1.383  0.020  1.383
 7MY  CAX  CAG  aromatic  1.394  0.020  1.394
 7MY  CAX  CAS  single    1.506  0.020  1.506
 7MY  CBC  CAO  single    1.500  0.020  1.500
 7MY  CAS  NBG  single    1.438  0.020  1.438
 7MY  CBF  CAP  single    1.545  0.020  1.545
 7MY  CAP  CAO  single    1.539  0.020  1.539
 7MY  NBG  CAR  single    1.451  0.020  1.451
 7MY  NBG  CAQ  single    1.451  0.020  1.451
 7MY  CAR  CAN  single    1.529  0.020  1.529
 7MY  CAQ  CAM  single    1.529  0.020  1.529
 7MY  CAN  CAM  single    1.544  0.020  1.544
 7MY  C6   H1   single    0.930  0.020  1.080
 7MY  CAQ  H2   single    0.970  0.020  1.090
 7MY  CAQ  H3   single    0.970  0.020  1.090
 7MY  CAM  H4   single    0.970  0.020  1.090
 7MY  CAM  H5   single    0.970  0.020  1.090
 7MY  CAN  H6   single    0.970  0.020  1.090
 7MY  CAN  H7   single    0.970  0.020  1.090
 7MY  CAR  H8   single    0.970  0.020  1.090
 7MY  CAR  H9   single    0.970  0.020  1.090
 7MY  CAS  H11  single    0.970  0.020  1.090
 7MY  CAS  H12  single    0.970  0.020  1.090
 7MY  CAL  H13  single    0.930  0.020  1.080
 7MY  CAG  H14  single    0.930  0.020  1.080
 7MY  CAE  H15  single    0.930  0.020  1.080
 7MY  CAI  H16  single    0.930  0.020  1.080
 7MY  NAV  H17  single    0.860  0.020  1.020
 7MY  CAA  H18  single    0.970  0.020  1.090
 7MY  CAA  H19  single    0.970  0.020  1.090
 7MY  CAA  H20  single    0.970  0.020  1.090
 7MY  CAB  H21  single    0.970  0.020  1.090
 7MY  CAB  H22  single    0.970  0.020  1.090
 7MY  CAB  H23  single    0.970  0.020  1.090
 7MY  CBF  H24  single    0.970  0.020  1.090
 7MY  CAP  H25  single    0.970  0.020  1.090
 7MY  CAP  H26  single    0.970  0.020  1.090
 7MY  CAO  H27  single    0.970  0.020  1.090
 7MY  CAO  H28  single    0.970  0.020  1.090
 7MY  CAJ  H29  single    0.930  0.020  1.080
 7MY  CAF  H30  single    0.930  0.020  1.080
 7MY  CAH  H31  single    0.930  0.020  1.080
 7MY  OAD  H32  single    0.850  0.020  0.980

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
 7MY  NBH  C4   N3   124.44  3.000
 7MY  NBH  C4   C5   110.11  3.000
 7MY  N3   C4   C5   125.46  3.000
 7MY  CBI  C5   C6   135.53  3.000
 7MY  CBI  C5   C4   109.44  3.000
 7MY  C6   C5   C4   115.04  3.000
 7MY  H1   C6   N1   115.94  3.000
 7MY  H1   C6   C5   122.26  3.000
 7MY  N1   C6   C5   121.80  3.000
 7MY  C2   N1   C6   117.37  3.000
 7MY  C2   N3   C4   114.16  3.000
 7MY  H3   CAQ  H2   107.37  3.000
 7MY  H3   CAQ  NBG  111.40  3.000
 7MY  H2   CAQ  NBG  111.23  3.000
 7MY  H3   CAQ  CAM  113.17  3.000
 7MY  H2   CAQ  CAM  110.13  3.000
 7MY  NBG  CAQ  CAM  103.59  3.000
 7MY  H5   CAM  H4   107.08  3.000
 7MY  H5   CAM  CAN  112.64  3.000
 7MY  H4   CAM  CAN  110.84  3.000
 7MY  H5   CAM  CAQ  111.27  3.000
 7MY  H4   CAM  CAQ  110.70  3.000
 7MY  CAN  CAM  CAQ  104.36  3.000
 7MY  H7   CAN  H6   107.14  3.000
 7MY  H7   CAN  CAR  111.47  3.000
 7MY  H6   CAN  CAR  110.68  3.000
 7MY  H7   CAN  CAM  112.60  3.000
 7MY  H6   CAN  CAM  110.72  3.000
 7MY  CAR  CAN  CAM  104.29  3.000
 7MY  H9   CAR  H8   107.26  3.000
 7MY  H9   CAR  NBG  111.56  3.000
 7MY  H8   CAR  NBG  111.02  3.000
 7MY  H9   CAR  CAN  110.13  3.000
 7MY  H8   CAR  CAN  113.33  3.000
 7MY  NBG  CAR  CAN  103.60  3.000
 7MY  CAS  NBG  CAR  114.07  3.000
 7MY  CAR  NBG  CAQ  104.84  3.000
 7MY  CAS  NBG  CAQ  114.58  3.000
 7MY  CAG  CAX  CAL  119.02  3.000
 7MY  CAG  CAX  CAS  120.60  3.000
 7MY  CAL  CAX  CAS  120.37  3.000
 7MY  H13  CAL  CAZ  119.25  3.000
 7MY  H13  CAL  CAX  118.99  3.000
 7MY  CAZ  CAL  CAX  121.76  3.000
 7MY  H14  CAG  CAE  120.71  3.000
 7MY  H14  CAG  CAX  119.84  3.000
 7MY  CAE  CAG  CAX  119.45  3.000
 7MY  H15  CAE  CAI  118.59  3.000
 7MY  H15  CAE  CAG  119.58  3.000
 7MY  CAI  CAE  CAG  121.83  3.000
 7MY  H16  CAI  CAZ  120.59  3.000
 7MY  H16  CAI  CAE  120.35  3.000
 7MY  CAZ  CAI  CAE  119.06  3.000
 7MY  NAV  CAZ  CAI  125.10  3.000
 7MY  CAI  CAZ  CAL  118.88  3.000
 7MY  NAV  CAZ  CAL  116.02  3.000
 7MY  NAV  C2   N3   113.17  3.000
 7MY  N3   C2   N1   126.17  3.000
 7MY  NAV  C2   N1   120.65  3.000
 7MY  CAW  CBI  CAB  109.48  3.000
 7MY  CAW  CBI  CAA  109.30  3.000
 7MY  CAB  CBI  CAA  110.84  3.000
 7MY  CAW  CBI  C5   101.09  3.000
 7MY  CAA  CBI  C5   112.84  3.000
 7MY  CAB  CBI  C5   112.81  3.000
 7MY  H20  CAA  H19  107.91  3.000
 7MY  H20  CAA  H18  107.73  3.000
 7MY  H19  CAA  H18  108.41  3.000
 7MY  H20  CAA  CBI  110.00  3.000
 7MY  H19  CAA  CBI  110.89  3.000
 7MY  H18  CAA  CBI  111.77  3.000
 7MY  H23  CAB  H22  108.44  3.000
 7MY  H23  CAB  H21  107.65  3.000
 7MY  H22  CAB  H21  107.83  3.000
 7MY  H23  CAB  CBI  111.85  3.000
 7MY  H22  CAB  CBI  110.93  3.000
 7MY  H21  CAB  CBI  109.99  3.000
 7MY  NBH  CAW  OAC  124.87  3.000
 7MY  OAC  CAW  CBI  126.08  3.000
 7MY  NBH  CAW  CBI  109.05  3.000
 7MY  CBF  NBH  CAW  124.28  3.000
 7MY  CBF  NBH  C4   125.36  3.000
 7MY  CAW  NBH  C4   110.31  3.000
 7MY  H24  CBF  CBB  110.82  3.000
 7MY  H24  CBF  CAP  110.18  3.000
 7MY  CBB  CBF  CAP  104.19  3.000
 7MY  H24  CBF  NBH  105.01  3.000
 7MY  CAP  CBF  NBH  114.94  3.000
 7MY  CBB  CBF  NBH  111.83  3.000
 7MY  H26  CAP  H25  106.82  3.000
 7MY  H26  CAP  CAO  112.34  3.000
 7MY  H25  CAP  CAO  109.64  3.000
 7MY  H26  CAP  CBF  112.24  3.000
 7MY  H25  CAP  CBF  108.34  3.000
 7MY  CAO  CAP  CBF  107.39  3.000
 7MY  H28  CAO  H27  107.34  3.000
 7MY  H28  CAO  CBC  110.83  3.000
 7MY  H27  CAO  CBC  113.21  3.000
 7MY  H28  CAO  CAP  111.11  3.000
 7MY  H27  CAO  CAP  110.58  3.000
 7MY  CBC  CAO  CAP  103.82  3.000
 7MY  CAY  CBC  CBB  119.71  3.000
 7MY  CBB  CBC  CAO  112.14  3.000
 7MY  CAY  CBC  CAO  128.09  3.000
 7MY  CAJ  CBB  CBC  121.85  3.000
 7MY  CBC  CBB  CBF  110.82  3.000
 7MY  CAJ  CBB  CBF  127.32  3.000
 7MY  H29  CAJ  CAF  120.48  3.000
 7MY  H29  CAJ  CBB  121.43  3.000
 7MY  CAF  CAJ  CBB  118.08  3.000
 7MY  H30  CAF  CAH  119.00  3.000
 7MY  H30  CAF  CAJ  120.06  3.000
 7MY  CAH  CAF  CAJ  120.94  3.000
 7MY  H31  CAH  CAY  119.56  3.000
 7MY  H31  CAH  CAF  120.23  3.000
 7MY  CAY  CAH  CAF  120.21  3.000
 7MY  OAD  CAY  CAH  117.98  3.000
 7MY  OAD  CAY  CBC  122.81  3.000
 7MY  CAH  CAY  CBC  119.21  3.000
 7MY  H32  OAD  CAY  110.33  3.000
 7MY  H17  NAV  C2   112.52  3.000
 7MY  H17  NAV  CAZ  115.25  3.000
 7MY  C2   NAV  CAZ  132.22  3.000
 7MY  H12  CAS  H11  105.95  3.000
 7MY  H12  CAS  CAX  109.49  3.000
 7MY  H11  CAS  CAX  108.58  3.000
 7MY  H12  CAS  NBG  111.92  3.000
 7MY  H11  CAS  NBG  108.12  3.000
 7MY  CAX  CAS  NBG  112.51  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
 7MY  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 7MY  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 7MY  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 7MY  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 7MY  CONST_05  N3   C2   N1   C6      0.00   0.0  0
 7MY  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 7MY  CONST_07  CAI  CAZ  CAL  CAX     0.00   0.0  0
 7MY  CONST_08  CAI  CAE  CAG  CAX     0.00   0.0  0
 7MY  CONST_09  CAE  CAI  CAZ  CAL     0.00   0.0  0
 7MY  CONST_10  CAE  CAG  CAX  CAL     0.00   0.0  0
 7MY  CONST_11  CAZ  CAI  CAE  CAG     0.00   0.0  0
 7MY  CONST_12  CAZ  CAL  CAX  CAG     0.00   0.0  0
 7MY  CONST_13  CAF  CAH  CAY  CBC     0.00   0.0  0
 7MY  CONST_14  CAF  CAJ  CBB  CBC     0.00   0.0  0
 7MY  CONST_15  CAH  CAF  CAJ  CBB     0.00   0.0  0
 7MY  CONST_16  CAH  CAY  CBC  CBB     0.00   0.0  0
 7MY  CONST_17  CAY  CAH  CAF  CAJ     0.00   0.0  0
 7MY  CONST_18  CAY  CBC  CBB  CAJ     0.00   0.0  0
 7MY  CONST_19  CBI  CAW  NBH  C4      0.00   0.0  0
 7MY  CONST_20  CBF  NBH  CAW  CBI   180.00   0.0  0
 7MY  CONST_21  NAV  C2   N3   C4    180.00   0.0  0
 7MY  CONST_22  NAV  C2   N1   C6    180.00   0.0  0
 7MY  CONST_23  CAZ  CAL  CAX  CAS   180.00   0.0  0
 7MY  CONST_24  CAE  CAG  CAX  CAS   180.00   0.0  0
 7MY  CONST_25  NAV  CAZ  CAL  CAX   180.00   0.0  0
 7MY  CONST_26  NAV  CAZ  CAI  CAE   180.00   0.0  0
 7MY  CONST_27  OAD  CAY  CBC  CAO     0.00   0.0  0
 7MY  CONST_28  OAD  CAY  CBC  CBB   180.00   0.0  0
 7MY  CONST_29  OAD  CAY  CAH  CAF   180.00   0.0  0
 7MY  CONST_30  OAC  CAW  NBH  C4    180.00   0.0  0
 7MY  CONST_31  CBF  NBH  CAW  OAC     0.00   0.0  0
 7MY  CONST_32  H1   C6   C5   C4    180.00   0.0  0
 7MY  CONST_33  H15  CAE  CAG  CAX   180.00   0.0  0
 7MY  CONST_34  H16  CAI  CAZ  CAL   180.00   0.0  0
 7MY  CONST_35  H14  CAG  CAX  CAL   180.00   0.0  0
 7MY  CONST_36  H13  CAL  CAX  CAG   180.00   0.0  0
 7MY  CONST_37  H29  CAJ  CBB  CBF     0.00   0.0  0
 7MY  CONST_38  H31  CAH  CAY  CBC   180.00   0.0  0
 7MY  CONST_39  H30  CAF  CAJ  CBB   180.00   0.0  0
 7MY  Var_01    CAN  CAR  NBG  CAQ   -43.05  30.0  1
 7MY  Var_02    CAR  CAN  CAM  CAQ    -0.21  30.0  1
 7MY  Var_03    CAR  NBG  CAQ  CAM    42.89  30.0  1
 7MY  Var_04    NBG  CAR  CAN  CAM    25.58  30.0  1
 7MY  Var_05    NBG  CAQ  CAM  CAN   -25.23  30.0  1
 7MY  Var_06    CBC  CAO  CAP  CBF    12.64  30.0  1
 7MY  Var_07    CAY  CBC  CAO  CAP   173.81  30.0  1
 7MY  Var_08    CAB  CBI  C5   C4    117.35  30.0  1
 7MY  Var_09    CAZ  NAV  C2   N1      1.11  30.0  2
 7MY  Var_10    CAX  CAS  NBG  CAQ    67.08  30.0  1
 7MY  Var_11    CAL  CAX  CAS  NBG  -136.57  30.0  2
 7MY  Var_12    C2   NAV  CAZ  CAL   178.23  30.0  1
 7MY  Var_13    NBH  CAW  CBI  CAA   118.34  30.0  1
 7MY  Var_14    H21  CAB  CBI  C5     67.01  30.0  3
 7MY  Var_15    H18  CAA  CBI  C5     54.40  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
 7MY  chir_01  CBF  CBB  NBH  CAP  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
 7MY  plan-1  CAX  0.020
 7MY  plan-1  CAL  0.020
 7MY  plan-1  CAG  0.020
 7MY  plan-1  CAE  0.020
 7MY  plan-1  CAI  0.020
 7MY  plan-1  CAZ  0.020
 7MY  plan-1  H13  0.020
 7MY  plan-1  H14  0.020
 7MY  plan-1  H15  0.020
 7MY  plan-1  H16  0.020
 7MY  plan-1  NAV  0.020
 7MY  plan-1  CAS  0.020
 7MY  plan-2  CBF  0.020
 7MY  plan-2  CAO  0.020
 7MY  plan-2  CBC  0.020
 7MY  plan-2  CBB  0.020
 7MY  plan-2  CAJ  0.020
 7MY  plan-2  CAF  0.020
 7MY  plan-2  CAH  0.020
 7MY  plan-2  CAY  0.020
 7MY  plan-2  OAD  0.020
 7MY  plan-2  H29  0.020
 7MY  plan-2  H30  0.020
 7MY  plan-2  H31  0.020
 7MY  plan-3  C4   0.020
 7MY  plan-3  C5   0.020
 7MY  plan-3  C6   0.020
 7MY  plan-3  N1   0.020
 7MY  plan-3  N3   0.020
 7MY  plan-3  C2   0.020
 7MY  plan-3  CBI  0.020
 7MY  plan-3  CAW  0.020
 7MY  plan-3  OAC  0.020
 7MY  plan-3  NBH  0.020
 7MY  plan-3  CBF  0.020
 7MY  plan-3  H1   0.020
 7MY  plan-3  NAV  0.020

