# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 11:37:22 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl
#
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
 9JO  9JO  N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide  ligand  85  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9JO
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
 9JO  C4   C   CR6   0   0.567  -1.1730   1.3109   0.1333
 9JO  C5   C   CR6   0  -0.124  -0.8062   2.6603   0.1813
 9JO  C6   C   CR16  0  -0.027   0.5438   2.9081   0.1473
 9JO  N1   N   N     0  -0.483   1.4681   1.9516   0.1063
 9JO  N3   N   N     0  -0.516  -0.2784   0.3482   0.0937
 9JO  C2   C   CR6   0   0.610   1.0118   0.7065   0.0964
 9JO  CAA  C   CH3   0  -0.660  -6.1777  -7.4351  -0.5032
 9JO  CAG  C   CR16  0  -0.256  -5.8754   6.1311  -1.4301
 9JO  CAH  C   CR16  0  -0.251  -4.9003   5.7340  -2.3338
 9JO  CAI  C   CR16  0  -0.227  -5.9386   5.5553  -0.1690
 9JO  CAJ  C   CR16  0  -0.279  -3.9870   4.7536  -1.9753
 9JO  CAK  C   CR16  0  -0.329   4.1217   0.6965   0.0924
 9JO  CAL  C   CR16  0  -0.302   5.4943   0.4943   0.0369
 9JO  CAN  C   CR16  0  -0.417   3.8302  -1.6705  -0.1141
 9JO  CAP  C   CH2   0  -0.438  -3.4466  -2.6587  -0.6717
 9JO  CAQ  C   CH2   0  -0.452  -4.2466  -2.0700   1.6411
 9JO  CAR  C   CH2   0  -0.442  -3.1964  -1.1839  -0.9707
 9JO  CAS  C   CH2   0  -0.441  -4.0201  -0.5890   1.3534
 9JO  CAT  C   CH2   0  -0.282   9.4893  -1.9856   0.6798
 9JO  CAU  C   CH2   0  -0.276   9.6412  -0.3479  -1.0391
 9JO  CAV  C   CH2   0  -0.304   8.0814  -1.5217   0.9988
 9JO  CAW  C   CH2   0  -0.310   8.2386   0.1335  -0.7156
 9JO  CAX  C   CH2   0  -0.315  -1.8690   3.6901   0.3167
 9JO  CBD  C   C     0   0.749  -3.4616   1.8998  -0.3117
 9JO  CBE  C   CR6   0   0.087   5.1987  -1.8770  -0.1863
 9JO  CBF  C   CR6   0  -0.074  -5.0188   4.5793   0.1784
 9JO  CBG  C   CR6   0   0.370   3.2647  -0.3986   0.0240
 9JO  CBJ  C   CR6   0   0.256   6.0612  -0.7692  -0.1006
 9JO  CBK  C   CR6   0   0.393  -4.0373   4.1665  -0.7193
 9JO  CBM  C   CH1   0  -0.054  -4.5596  -2.8393   0.3608
 9JO  CBN  C   CH1   0  -0.072  -2.9045  -0.4296   0.3235
 9JO  NBA  N   NH1   0  -0.772   1.8727  -0.3435   0.0740
 9JO  NBB  N   NH1   0  -0.644  -4.7815  -4.2386   0.6627
 9JO  NBO  N   NT    0  -0.412  10.2779  -0.8968   0.1401
 9JO  NBP  N   NT    0  -0.505   7.4540  -0.9670  -0.1918
 9JO  NBQ  N   NT    0  -0.609  -3.0671   3.2046  -0.3520
 9JO  NBR  N   NT    0  -0.635  -2.5146   0.9747   0.1166
 9JO  OAE  O   O     0  -0.482  -4.5748   1.5629  -0.6625
 9JO  H1   H   HCR6  0   0.272   0.9092   3.9301   0.1656
 9JO  H2   H   HCH3  0   0.228  -7.1462  -7.1835  -0.9322
 9JO  H3   H   HCH3  0   0.227  -5.4507  -7.4728  -1.3149
 9JO  H4   H   HCH3  0   0.234  -6.2515  -8.4353  -0.0778
 9JO  H5   H   HCH3  0   0.245   6.6197  -3.2543  -1.0168
 9JO  H6   H   HCH3  0   0.244   6.0037  -3.7418   0.5518
 9JO  H7   H   HCH3  0   0.249   4.9778  -3.9024  -0.8618
 9JO  H8   H   HCH3  0   0.191  11.7186  -2.1011  -0.8759
 9JO  H9   H   HCH3  0   0.232  12.2185  -0.4484  -0.4838
 9JO  H10  H   HCH3  0   0.232  12.1087  -1.6584   0.7936
 9JO  H11  H   HCR6  0   0.273  -6.5934   6.8937  -1.7005
 9JO  H12  H   HCR6  0   0.269  -4.8515   6.1828  -3.3165
 9JO  H13  H   HCR6  0   0.285  -6.6950   5.8660   0.5385
 9JO  H14  H   HCR6  0   0.272  -3.2223   4.4321  -2.6705
 9JO  H15  H   HCR6  0   0.278   3.7337   1.6965   0.1927
 9JO  H16  H   HCR6  0   0.256   6.1332   1.3656   0.1054
 9JO  H17  H   HCR6  0   0.256   3.1733  -2.5311  -0.1924
 9JO  H18  H   HCH2  0   0.268  -6.4951  -6.4520   1.3851
 9JO  H19  H   HCH2  0   0.246  -4.8124  -6.7296   1.0123
 9JO  H20  H   HCH2  0   0.243  -3.7133  -3.1835  -1.5918
 9JO  H21  H   HCH2  0   0.219  -2.5296  -3.1259  -0.2950
 9JO  H22  H   HCH2  0   0.223  -3.3548  -2.4965   2.1160
 9JO  H23  H   HCH2  0   0.248  -5.0689  -2.1866   2.3503
 9JO  H24  H   HCH2  0   0.241  -2.3479  -1.0816  -1.6510
 9JO  H25  H   HCH2  0   0.235  -4.0667  -0.7587  -1.4727
 9JO  H26  H   HCH2  0   0.241  -4.9508  -0.1448   1.0018
 9JO  H27  H   HCH2  0   0.242  -3.7415  -0.0731   2.2752
 9JO  H28  H   HCH2  0   0.235   9.9614  -2.3484   1.5963
 9JO  H29  H   HCH2  0   0.191   9.4369  -2.8390  -0.0197
 9JO  H30  H   HCH2  0   0.190   9.5900  -1.0866  -1.8585
 9JO  H31  H   HCH2  0   0.235  10.2306   0.4976  -1.4026
 9JO  H32  H   HCH2  0   0.247   7.5035  -2.3691   1.3660
 9JO  H33  H   HCH2  0   0.211   8.1155  -0.7766   1.8095
 9JO  H34  H   HCH2  0   0.203   8.3093   0.9743  -0.0077
 9JO  H35  H   HCH2  0   0.246   7.7697   0.5089  -1.6268
 9JO  H36  H   HCH2  0   0.264  -2.0793   3.9089   1.3704
 9JO  H37  H   HCH2  0   0.281  -1.5630   4.6241  -0.1544
 9JO  H38  H   HCH1  0   0.240  -5.4900  -2.4466  -0.0578
 9JO  H39  H   HCH1  0   0.261  -2.0166  -0.8886   0.7596
 9JO  H40  H   HNH1  0   0.407   1.4056  -1.2372   0.0456
 9JO  H41  H   HNH1  0   0.391  -4.1593  -4.6707   1.3280
 9JO  CL1  CL  CL    0  -0.109  -5.0868   3.8620   1.7496
 9JO  CBC  C   C     0   0.553  -5.6976  -5.0126   0.0564
 9JO  CAB  C   CH3   0  -0.738   5.7267  -3.2662  -0.3917
 9JO  CAC  C   CH3   0  -0.517  11.6390  -1.3001  -0.1239
 9JO  CAO  C   CH2   0  -0.572  -5.7666  -6.4378   0.5681
 9JO  OAD  O   O     0  -0.508  -6.4498  -4.5995  -0.8168

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
 9JO  CAG  CAI  aromatic  1.388  0.020  1.388
 9JO  CAG  CAH  aromatic  1.387  0.020  1.387
 9JO  CAI  CBF  aromatic  1.385  0.020  1.385
 9JO  CAH  CAJ  aromatic  1.387  0.020  1.387
 9JO  CBF  CL1  single    1.728  0.020  1.728
 9JO  CBF  CBK  aromatic  1.393  0.020  1.393
 9JO  CAJ  CBK  aromatic  1.387  0.020  1.387
 9JO  CBK  NBQ  single    1.415  0.020  1.415
 9JO  NBQ  CAX  single    1.455  0.020  1.455
 9JO  NBQ  CBD  single    1.364  0.020  1.364
 9JO  OAE  CBD  double    1.215  0.020  1.215
 9JO  CAX  C5   single    1.486  0.020  1.486
 9JO  CBD  NBR  single    1.391  0.020  1.391
 9JO  CAA  CAO  single    1.520  0.020  1.520
 9JO  CAO  CBC  single    1.516  0.020  1.516
 9JO  C5   C6   aromatic  1.373  0.020  1.373
 9JO  C5   C4   aromatic  1.399  0.020  1.399
 9JO  NBR  C4   single    1.383  0.020  1.383
 9JO  NBR  CBN  single    1.472  0.020  1.472
 9JO  CAS  CBN  single    1.527  0.020  1.527
 9JO  CAS  CAQ  single    1.526  0.020  1.526
 9JO  C6   N1   aromatic  1.331  0.020  1.331
 9JO  C4   N3   aromatic  1.315  0.020  1.315
 9JO  CBN  CAR  single    1.526  0.020  1.526
 9JO  CBC  OAD  double    1.224  0.020  1.224
 9JO  CBC  NBB  single    1.344  0.020  1.344
 9JO  CAR  CAP  single    1.525  0.020  1.525
 9JO  CBM  CAQ  single    1.526  0.020  1.526
 9JO  CBM  NBB  single    1.449  0.020  1.449
 9JO  CBM  CAP  single    1.529  0.020  1.529
 9JO  N1   C2   aromatic  1.326  0.020  1.326
 9JO  N3   C2   aromatic  1.339  0.020  1.339
 9JO  C2   NBA  single    1.358  0.020  1.358
 9JO  NBA  CBG  single    1.394  0.020  1.394
 9JO  CAK  CBG  aromatic  1.392  0.020  1.392
 9JO  CAK  CAL  aromatic  1.389  0.020  1.389
 9JO  CBG  CAN  aromatic  1.399  0.020  1.399
 9JO  CAL  CBJ  aromatic  1.392  0.020  1.392
 9JO  CAN  CBE  aromatic  1.386  0.020  1.386
 9JO  CBJ  CBE  aromatic  1.407  0.020  1.407
 9JO  CBJ  NBP  single    1.410  0.020  1.410
 9JO  CBE  CAB  single    1.500  0.020  1.500
 9JO  CAV  NBP  single    1.456  0.020  1.456
 9JO  CAV  CAT  single    1.516  0.020  1.516
 9JO  NBP  CAW  single    1.449  0.020  1.449
 9JO  CAT  NBO  single    1.449  0.020  1.449
 9JO  CAW  CAU  single    1.518  0.020  1.518
 9JO  CAU  NBO  single    1.448  0.020  1.448
 9JO  NBO  CAC  single    1.444  0.020  1.444
 9JO  C6   H1   single    0.930  0.020  1.080
 9JO  CAA  H2   single    0.970  0.020  1.090
 9JO  CAA  H3   single    0.970  0.020  1.090
 9JO  CAA  H4   single    0.970  0.020  1.090
 9JO  CAB  H5   single    0.970  0.020  1.090
 9JO  CAB  H6   single    0.970  0.020  1.090
 9JO  CAB  H7   single    0.970  0.020  1.090
 9JO  CAC  H8   single    0.970  0.020  1.090
 9JO  CAC  H9   single    0.970  0.020  1.090
 9JO  CAC  H10  single    0.970  0.020  1.090
 9JO  CAG  H11  single    0.930  0.020  1.080
 9JO  CAH  H12  single    0.930  0.020  1.080
 9JO  CAI  H13  single    0.930  0.020  1.080
 9JO  CAJ  H14  single    0.930  0.020  1.080
 9JO  CAK  H15  single    0.930  0.020  1.080
 9JO  CAL  H16  single    0.930  0.020  1.080
 9JO  CAN  H17  single    0.930  0.020  1.080
 9JO  CAO  H18  single    0.970  0.020  1.090
 9JO  CAO  H19  single    0.970  0.020  1.090
 9JO  CAP  H20  single    0.970  0.020  1.090
 9JO  CAP  H21  single    0.970  0.020  1.090
 9JO  CAQ  H22  single    0.970  0.020  1.090
 9JO  CAQ  H23  single    0.970  0.020  1.090
 9JO  CAR  H24  single    0.970  0.020  1.090
 9JO  CAR  H25  single    0.970  0.020  1.090
 9JO  CAS  H26  single    0.970  0.020  1.090
 9JO  CAS  H27  single    0.970  0.020  1.090
 9JO  CAT  H28  single    0.970  0.020  1.090
 9JO  CAT  H29  single    0.970  0.020  1.090
 9JO  CAU  H30  single    0.970  0.020  1.090
 9JO  CAU  H31  single    0.970  0.020  1.090
 9JO  CAV  H32  single    0.970  0.020  1.090
 9JO  CAV  H33  single    0.970  0.020  1.090
 9JO  CAW  H34  single    0.970  0.020  1.090
 9JO  CAW  H35  single    0.970  0.020  1.090
 9JO  CAX  H36  single    0.970  0.020  1.090
 9JO  CAX  H37  single    0.970  0.020  1.090
 9JO  CBM  H38  single    0.970  0.020  1.090
 9JO  CBN  H39  single    0.970  0.020  1.090
 9JO  NBA  H40  single    0.860  0.020  1.020
 9JO  NBB  H41  single    0.860  0.020  1.020

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
 9JO  NBR  C4   N3   118.79  3.000
 9JO  N3   C4   C5   121.93  3.000
 9JO  NBR  C4   C5   119.28  3.000
 9JO  CAX  C5   C6   125.48  3.000
 9JO  C6   C5   C4   115.53  3.000
 9JO  CAX  C5   C4   118.95  3.000
 9JO  H1   C6   N1   116.32  3.000
 9JO  H1   C6   C5   120.03  3.000
 9JO  N1   C6   C5   123.64  3.000
 9JO  C2   N1   C6   115.86  3.000
 9JO  C2   N3   C4   117.36  3.000
 9JO  NBA  C2   N3   113.82  3.000
 9JO  NBA  C2   N1   120.53  3.000
 9JO  N3   C2   N1   125.64  3.000
 9JO  H4   CAA  H3   107.70  3.000
 9JO  H4   CAA  H2   107.80  3.000
 9JO  H3   CAA  H2   107.92  3.000
 9JO  H4   CAA  CAO  110.21  3.000
 9JO  H3   CAA  CAO  111.53  3.000
 9JO  H2   CAA  CAO  111.51  3.000
 9JO  H11  CAG  CAI  119.30  3.000
 9JO  H11  CAG  CAH  120.36  3.000
 9JO  CAI  CAG  CAH  120.34  3.000
 9JO  H12  CAH  CAJ  119.90  3.000
 9JO  H12  CAH  CAG  120.32  3.000
 9JO  CAJ  CAH  CAG  119.78  3.000
 9JO  H13  CAI  CBF  120.18  3.000
 9JO  H13  CAI  CAG  120.48  3.000
 9JO  CBF  CAI  CAG  119.34  3.000
 9JO  H14  CAJ  CBK  118.78  3.000
 9JO  H14  CAJ  CAH  120.61  3.000
 9JO  CBK  CAJ  CAH  120.62  3.000
 9JO  H15  CAK  CBG  120.86  3.000
 9JO  H15  CAK  CAL  119.66  3.000
 9JO  CBG  CAK  CAL  119.47  3.000
 9JO  H16  CAL  CBJ  119.78  3.000
 9JO  H16  CAL  CAK  117.62  3.000
 9JO  CBJ  CAL  CAK  122.61  3.000
 9JO  H17  CAN  CBG  118.90  3.000
 9JO  H17  CAN  CBE  118.41  3.000
 9JO  CBG  CAN  CBE  122.67  3.000
 9JO  H21  CAP  H20  106.80  3.000
 9JO  H21  CAP  CBM  109.06  3.000
 9JO  H20  CAP  CBM  109.53  3.000
 9JO  H21  CAP  CAR  110.01  3.000
 9JO  H20  CAP  CAR  109.85  3.000
 9JO  CBM  CAP  CAR  111.47  3.000
 9JO  H23  CAQ  H22  106.84  3.000
 9JO  H23  CAQ  CBM  109.67  3.000
 9JO  H22  CAQ  CBM  109.51  3.000
 9JO  H23  CAQ  CAS  109.75  3.000
 9JO  H22  CAQ  CAS  109.78  3.000
 9JO  CBM  CAQ  CAS  111.20  3.000
 9JO  H25  CAR  H24  107.25  3.000
 9JO  H25  CAR  CBN  110.49  3.000
 9JO  H24  CAR  CBN  109.47  3.000
 9JO  H25  CAR  CAP  109.64  3.000
 9JO  H24  CAR  CAP  109.88  3.000
 9JO  CBN  CAR  CAP  110.06  3.000
 9JO  H27  CAS  H26  107.31  3.000
 9JO  H27  CAS  CBN  109.49  3.000
 9JO  H26  CAS  CBN  111.34  3.000
 9JO  H27  CAS  CAQ  109.71  3.000
 9JO  H26  CAS  CAQ  109.26  3.000
 9JO  CBN  CAS  CAQ  109.70  3.000
 9JO  H29  CAT  H28  107.17  3.000
 9JO  H29  CAT  NBO  111.75  3.000
 9JO  H28  CAT  NBO  109.07  3.000
 9JO  H29  CAT  CAV  108.99  3.000
 9JO  H28  CAT  CAV  109.04  3.000
 9JO  NBO  CAT  CAV  110.72  3.000
 9JO  H31  CAU  H30  107.20  3.000
 9JO  H31  CAU  NBO  109.08  3.000
 9JO  H30  CAU  NBO  111.78  3.000
 9JO  H31  CAU  CAW  108.90  3.000
 9JO  H30  CAU  CAW  109.12  3.000
 9JO  NBO  CAU  CAW  110.67  3.000
 9JO  H33  CAV  H32  107.13  3.000
 9JO  H33  CAV  NBP  110.94  3.000
 9JO  H32  CAV  NBP  110.10  3.000
 9JO  H33  CAV  CAT  109.45  3.000
 9JO  H32  CAV  CAT  108.99  3.000
 9JO  NBP  CAV  CAT  110.17  3.000
 9JO  H35  CAW  H34  107.55  3.000
 9JO  H35  CAW  NBP  109.29  3.000
 9JO  H34  CAW  NBP  112.46  3.000
 9JO  H35  CAW  CAU  109.16  3.000
 9JO  H34  CAW  CAU  108.65  3.000
 9JO  NBP  CAW  CAU  109.66  3.000
 9JO  H37  CAX  H36  107.35  3.000
 9JO  H37  CAX  NBQ  108.56  3.000
 9JO  H36  CAX  NBQ  110.50  3.000
 9JO  H37  CAX  C5   110.72  3.000
 9JO  H36  CAX  C5   111.28  3.000
 9JO  NBQ  CAX  C5   108.40  3.000
 9JO  OAE  CBD  NBR  121.88  3.000
 9JO  NBR  CBD  NBQ  116.64  3.000
 9JO  OAE  CBD  NBQ  121.46  3.000
 9JO  CBJ  CBE  CAN  119.01  3.000
 9JO  CBJ  CBE  CAB  121.46  3.000
 9JO  CAN  CBE  CAB  119.51  3.000
 9JO  CL1  CBF  CBK  119.39  3.000
 9JO  CBK  CBF  CAI  121.00  3.000
 9JO  CL1  CBF  CAI  119.62  3.000
 9JO  NBA  CBG  CAN  116.31  3.000
 9JO  CAN  CBG  CAK  118.11  3.000
 9JO  NBA  CBG  CAK  125.58  3.000
 9JO  NBP  CBJ  CBE  119.43  3.000
 9JO  NBP  CBJ  CAL  122.43  3.000
 9JO  CBE  CBJ  CAL  118.12  3.000
 9JO  NBQ  CBK  CBF  121.16  3.000
 9JO  NBQ  CBK  CAJ  119.87  3.000
 9JO  CBF  CBK  CAJ  118.93  3.000
 9JO  H38  CBM  NBB  107.24  3.000
 9JO  H38  CBM  CAQ  108.34  3.000
 9JO  NBB  CBM  CAQ  110.09  3.000
 9JO  H38  CBM  CAP  108.58  3.000
 9JO  NBB  CBM  CAP  111.50  3.000
 9JO  CAQ  CBM  CAP  110.96  3.000
 9JO  H39  CBN  NBR  104.01  3.000
 9JO  H39  CBN  CAS  106.33  3.000
 9JO  NBR  CBN  CAS  112.83  3.000
 9JO  H39  CBN  CAR  106.67  3.000
 9JO  CAS  CBN  CAR  112.38  3.000
 9JO  NBR  CBN  CAR  113.77  3.000
 9JO  H40  NBA  CBG  115.23  3.000
 9JO  H40  NBA  C2   113.08  3.000
 9JO  CBG  NBA  C2   131.62  3.000
 9JO  H41  NBB  CBM  117.19  3.000
 9JO  H41  NBB  CBC  118.13  3.000
 9JO  CBM  NBB  CBC  124.53  3.000
 9JO  CAU  NBO  CAT  110.42  3.000
 9JO  CAU  NBO  CAC  111.81  3.000
 9JO  CAT  NBO  CAC  111.80  3.000
 9JO  CBJ  NBP  CAW  116.85  3.000
 9JO  CAW  NBP  CAV  110.59  3.000
 9JO  CBJ  NBP  CAV  115.24  3.000
 9JO  CBK  NBQ  CBD  117.37  3.000
 9JO  CBD  NBQ  CAX  122.94  3.000
 9JO  CBK  NBQ  CAX  117.20  3.000
 9JO  CBN  NBR  CBD  119.82  3.000
 9JO  CBN  NBR  C4   119.15  3.000
 9JO  CBD  NBR  C4   120.15  3.000
 9JO  OAD  CBC  NBB  123.11  3.000
 9JO  NBB  CBC  CAO  114.85  3.000
 9JO  OAD  CBC  CAO  122.01  3.000
 9JO  H7   CAB  H6   107.03  3.000
 9JO  H7   CAB  H5   108.79  3.000
 9JO  H6   CAB  H5   107.00  3.000
 9JO  H7   CAB  CBE  110.97  3.000
 9JO  H6   CAB  CBE  111.97  3.000
 9JO  H5   CAB  CBE  110.89  3.000
 9JO  H10  CAC  H9   107.75  3.000
 9JO  H10  CAC  H8   107.71  3.000
 9JO  H9   CAC  H8   107.69  3.000
 9JO  H10  CAC  NBO  110.11  3.000
 9JO  H9   CAC  NBO  110.06  3.000
 9JO  H8   CAC  NBO  113.33  3.000
 9JO  H19  CAO  H18  105.93  3.000
 9JO  H19  CAO  CBC  110.40  3.000
 9JO  H18  CAO  CBC  107.12  3.000
 9JO  H19  CAO  CAA  110.34  3.000
 9JO  H18  CAO  CAA  109.72  3.000
 9JO  CBC  CAO  CAA  113.03  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
 9JO  CONST_01  N1   C6   C5   C4     0.00   0.0  0
 9JO  CONST_02  N1   C2   N3   C4     0.00   0.0  0
 9JO  CONST_03  C2   N1   C6   C5     0.00   0.0  0
 9JO  CONST_04  C2   N3   C4   C5     0.00   0.0  0
 9JO  CONST_05  N3   C4   C5   C6     0.00   0.0  0
 9JO  CONST_06  N3   C2   N1   C6     0.00   0.0  0
 9JO  CONST_07  CBK  CBF  CAI  CAG    0.00   0.0  0
 9JO  CONST_08  CBK  CAJ  CAH  CAG    0.00   0.0  0
 9JO  CONST_09  CBF  CAI  CAG  CAH    0.00   0.0  0
 9JO  CONST_10  CBF  CBK  CAJ  CAH    0.00   0.0  0
 9JO  CONST_11  CAJ  CAH  CAG  CAI    0.00   0.0  0
 9JO  CONST_12  CAJ  CBK  CBF  CAI    0.00   0.0  0
 9JO  CONST_13  CBE  CAN  CBG  CAK    0.00   0.0  0
 9JO  CONST_14  CBE  CBJ  CAL  CAK    0.00   0.0  0
 9JO  CONST_15  CAN  CBG  CAK  CAL    0.00   0.0  0
 9JO  CONST_16  CAN  CBE  CBJ  CAL    0.00   0.0  0
 9JO  CONST_17  CBJ  CAL  CAK  CBG    0.00   0.0  0
 9JO  CONST_18  CBJ  CBE  CAN  CBG    0.00   0.0  0
 9JO  CONST_19  NBQ  CBK  CAJ  CAH  180.00   0.0  0
 9JO  CONST_20  NBQ  CBK  CBF  CAI  180.00   0.0  0
 9JO  CONST_21  NBP  CBJ  CAL  CAK  180.00   0.0  0
 9JO  CONST_22  NBP  CBJ  CBE  CAN  180.00   0.0  0
 9JO  CONST_25  NBR  CBD  NBQ  CBK  180.00   0.0  0
 9JO  CONST_26  NBQ  CBD  NBR  CBN  180.00   0.0  0
 9JO  CONST_27  NBA  C2   N3   C4   180.00   0.0  0
 9JO  CONST_28  NBA  C2   N1   C6   180.00   0.0  0
 9JO  CONST_29  CBG  CAN  CBE  CAB  180.00   0.0  0
 9JO  CONST_30  CAL  CBJ  CBE  CAB  180.00   0.0  0
 9JO  CONST_31  NBP  CBJ  CBE  CAB    0.00   0.0  0
 9JO  CONST_32  CL1  CBF  CAI  CAG  180.00   0.0  0
 9JO  CONST_33  CL1  CBF  CBK  CAJ  180.00   0.0  0
 9JO  CONST_34  NBA  CBG  CAK  CAL  180.00   0.0  0
 9JO  CONST_35  NBA  CBG  CAN  CBE  180.00   0.0  0
 9JO  CONST_36  CL1  CBF  CBK  NBQ    0.00   0.0  0
 9JO  CONST_38  OAE  CBD  NBQ  CAX  180.00   0.0  0
 9JO  CONST_39  OAE  CBD  NBQ  CBK    0.00   0.0  0
 9JO  CONST_40  OAE  CBD  NBR  CBN    0.00   0.0  0
 9JO  CONST_41  H1   C6   C5   C4   180.00   0.0  0
 9JO  CONST_42  H14  CAJ  CAH  CAG  180.00   0.0  0
 9JO  CONST_43  H13  CAI  CAG  CAH  180.00   0.0  0
 9JO  CONST_44  H12  CAH  CAG  CAI  180.00   0.0  0
 9JO  CONST_45  H11  CAG  CAH  CAJ  180.00   0.0  0
 9JO  CONST_46  H17  CAN  CBG  CAK  180.00   0.0  0
 9JO  CONST_47  H15  CAK  CBG  CAN  180.00   0.0  0
 9JO  CONST_48  H16  CAL  CBJ  CBE  180.00   0.0  0
 9JO  CONST_49  CBM  NBB  CBC  CAO  180.00   0.0  0
 9JO  CONST_50  OAD  CBC  NBB  CBM    0.00   0.0  0
 9JO  CONST_51  H41  NBB  CBC  CAO    0.00   0.0  0
 9JO  Var_01    CAX  NBQ  CBK  CAJ   91.29  30.0  2
 9JO  Var_02    CAV  NBP  CBJ  CAL  106.13  30.0  2
 9JO  Var_03    CBJ  NBP  CAV  CAT  166.88  30.0  1
 9JO  Var_04    CAW  CAU  NBO  CAT   57.81  30.0  1
 9JO  Var_05    CAV  CAT  NBO  CAU  -57.08  30.0  1
 9JO  Var_06    CBN  CAS  CAQ  CBM  -56.43  30.0  1
 9JO  Var_07    CBN  CAR  CAP  CBM   55.06  30.0  1
 9JO  Var_08    NBP  CAV  CAT  NBO   56.97  30.0  1
 9JO  Var_09    NBP  CAW  CAU  NBO  -58.32  30.0  1
 9JO  Var_10    CBG  NBA  C2   N1    -1.86  30.0  2
 9JO  Var_11    CAK  CBG  NBA  C2     5.51  30.0  2
 9JO  Var_12    H36  CAX  C5   C4    89.96  30.0  1
 9JO  Var_13    H5   CAB  CBE  CAN  144.45  30.0  2
 9JO  Var_14    H8   CAC  NBO  CAT   62.03  30.0  3
 9JO  Var_15    OAD  CBC  CAO  CAA   32.97  30.0  3
 9JO  Var_16    H2   CAA  CAO  CBC  -58.04  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
 9JO  chir_01  CBM  CAQ  NBB  CAP  positiv
 9JO  chir_02  CBN  NBR  CAS  CAR  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
 9JO  plan-1  CAG  0.020
 9JO  plan-1  CAH  0.020
 9JO  plan-1  CAI  0.020
 9JO  plan-1  CAJ  0.020
 9JO  plan-1  CBF  0.020
 9JO  plan-1  CBK  0.020
 9JO  plan-1  NBQ  0.020
 9JO  plan-1  H11  0.020
 9JO  plan-1  H12  0.020
 9JO  plan-1  H13  0.020
 9JO  plan-1  H14  0.020
 9JO  plan-1  CL1  0.020
 9JO  plan-2  CAK  0.020
 9JO  plan-2  CAL  0.020
 9JO  plan-2  CAN  0.020
 9JO  plan-2  CBE  0.020
 9JO  plan-2  CBG  0.020
 9JO  plan-2  CBJ  0.020
 9JO  plan-2  NBA  0.020
 9JO  plan-2  NBP  0.020
 9JO  plan-2  H15  0.020
 9JO  plan-2  H16  0.020
 9JO  plan-2  H17  0.020
 9JO  plan-2  CAB  0.020
 9JO  plan-3  CBM  0.020
 9JO  plan-3  NBB  0.020
 9JO  plan-3  H41  0.020
 9JO  plan-3  CBC  0.020
 9JO  plan-3  CAO  0.020
 9JO  plan-3  OAD  0.020
 9JO  plan-4  C4   0.020
 9JO  plan-4  C5   0.020
 9JO  plan-4  C6   0.020
 9JO  plan-4  N1   0.020
 9JO  plan-4  N3   0.020
 9JO  plan-4  C2   0.020
 9JO  plan-4  CAX  0.020
 9JO  plan-4  CBD  0.020
 9JO  plan-4  CBK  0.020
 9JO  plan-4  CBN  0.020
 9JO  plan-4  NBA  0.020
 9JO  plan-4  NBQ  0.020
 9JO  plan-4  NBR  0.020
 9JO  plan-4  OAE  0.020
 9JO  plan-4  H1   0.020

