# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:12:03 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
#
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
 G65  G65  4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide  ligand  66  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G65
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
 G65  CBE  C  CH2   0  -0.288   -7.0678  -1.5674   1.1395
 G65  CBF  C  CH2   0  -0.280   -8.3078  -1.0282   1.8253
 G65  NBG  N  NT    0  -0.412   -9.4983  -1.6875   1.3282
 G65  CBJ  C  CH3   0  -0.517  -10.6880  -1.2168   1.9978
 G65  CBH  C  CH2   0  -0.281   -9.5967  -1.5384  -0.1095
 G65  CBI  C  CH2   0  -0.285   -8.3571  -2.0843  -0.7920
 G65  NBD  N  NT    0  -0.422   -7.1782  -1.4038  -0.2963
 G65  CBC  C  CH2   0  -0.307   -5.9733  -1.7734  -0.9966
 G65  CAZ  C  CR6   0   0.078   -4.8673  -0.7615  -0.8325
 G65  CBA  C  CR16  0  -0.292   -3.5361  -1.1525  -0.9337
 G65  CBB  C  CR16  0  -0.281   -2.5103  -0.2247  -0.8425
 G65  CAY  C  CR16  0  -0.274   -5.1492   0.5884  -0.6361
 G65  CAX  C  CR16  0  -0.249   -4.1291   1.5191  -0.5477
 G65  CAV  C  CR6   0  -0.055   -2.7952   1.1245  -0.6400
 G65  CAU  C  C     0   0.530   -1.7472   2.1837  -0.5570
 G65  OAW  O  O     0  -0.461   -1.9984   3.3416  -0.8456
 G65  NAT  N  NH1   0  -0.768   -0.5294   1.7610  -0.1311
 G65  CAO  C  CR6   0   0.386    0.6596   2.4860  -0.0048
 G65  CAN  C  CR16  0  -0.413    1.7888   1.7592   0.3745
 G65  CAP  C  CR16  0  -0.311    0.7804   3.8598  -0.2028
 G65  CAQ  C  CR16  0  -0.296    2.0175   4.4630  -0.0230
 G65  CAR  C  CR6   0   0.060    3.1603   3.7573   0.3263
 G65  CAS  C  CH3   0  -0.743    4.4845   4.4412   0.4881
 G65  CAM  C  CR6   0   0.294    3.0231   2.3770   0.5172
 G65  NAL  N  NH1   0  -0.746    4.1472   1.6210   0.8779
 G65  CAJ  C  CR5   0   0.283    4.5761   0.4845   0.2780
 G65  NAK  N  N     0  -0.470    5.6386  -0.1507   0.6587
 G65  SAI  S  S2    0   0.199    3.7771  -0.2094  -1.1073
 G65  CAH  C  CR15  0  -0.600    4.9924  -1.4325  -1.1445
 G65  CAG  C  CR5   0   0.394    5.8879  -1.2358  -0.1417
 G65  CAF  C  CR6   0  -0.055    7.0629  -2.0638   0.1480
 G65  CAA  C  CR16  0  -0.180    7.9302  -1.7393   1.1890
 G65  CAB  C  CR16  0  -0.311    9.0320  -2.5430   1.4293
 G65  CAC  C  CR16  0  -0.073    9.2361  -3.6506   0.6224
 G65  NAD  N  N     0  -0.399    8.4185  -3.9760  -0.3742
 G65  CAE  C  CR16  0  -0.108    7.3678  -3.2034  -0.5989
 G65  H1   H  HCH2  0   0.240   -6.1952  -1.0225   1.5057
 G65  H2   H  HCH2  0   0.198   -6.9265  -2.6272   1.4137
 G65  H3   H  HCH2  0   0.234   -8.2286  -1.1992   2.9019
 G65  H4   H  HCH2  0   0.188   -8.3529   0.0650   1.6737
 G65  H6   H  HCH3  0   0.190  -10.8741  -0.1414   1.8477
 G65  H7   H  HCH3  0   0.232  -11.5625  -1.7595   1.6345
 G65  H8   H  HCH3  0   0.232  -10.6073  -1.3919   3.0718
 G65  H9   H  HCH2  0   0.234  -10.4738  -2.0836  -0.4669
 G65  H10  H  HCH2  0   0.187   -9.7298  -0.4817  -0.4017
 G65  H11  H  HCH2  0   0.192   -8.3035  -3.1746  -0.6325
 G65  H12  H  HCH2  0   0.238   -8.4389  -1.9194  -1.8690
 G65  H14  H  HCH2  0   0.217   -5.6010  -2.7706  -0.7078
 G65  H15  H  HCH2  0   0.260   -6.2085  -1.8414  -2.0640
 G65  H16  H  HCR6  0   0.257   -3.2928  -2.1962  -1.0938
 G65  H17  H  HCR6  0   0.257   -1.4918  -0.5745  -0.9590
 G65  H18  H  HCR6  0   0.255   -6.1802   0.9050  -0.5439
 G65  H19  H  HCR6  0   0.258   -4.3715   2.5625  -0.3958
 G65  H20  H  HNH1  0   0.422   -0.4616   0.7979   0.1587
 G65  H21  H  HCR6  0   0.291    1.6932   0.7002   0.5845
 G65  H22  H  HCR6  0   0.281   -0.0668   4.4625  -0.4819
 G65  H23  H  HCR6  0   0.257    2.0938   5.5327  -0.1760
 G65  H24  H  HCH3  0   0.249    4.8315   4.4232   1.5241
 G65  H25  H  HCH3  0   0.251    5.2594   3.9708  -0.1196
 G65  H26  H  HCH3  0   0.258    4.4153   5.4861   0.1914
 G65  H27  H  HNH1  0   0.413    4.8139   2.0360   1.5123
 G65  H28  H  HCR5  0   0.299    4.9540  -2.2089  -1.8909
 G65  H29  H  HCR6  0   0.269    7.7451  -0.8672   1.8013
 G65  H30  H  HCR6  0   0.272    9.7236  -2.3147   2.2285
 G65  H31  H  HCR6  0   0.266   10.0889  -4.3004   0.7833
 G65  H32  H  HCR6  0   0.254    6.7286  -3.5089  -1.4211

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
 G65  CBI  CBH  single    1.517  0.020  1.517
 G65  CBI  NBD  single    1.449  0.020  1.449
 G65  CBH  NBG  single    1.449  0.020  1.449
 G65  CBC  NBD  single    1.442  0.020  1.442
 G65  CBC  CAZ  single    1.508  0.020  1.508
 G65  CAY  CAZ  aromatic  1.393  0.020  1.393
 G65  CAY  CAX  aromatic  1.384  0.020  1.384
 G65  NBG  CBJ  single    1.444  0.020  1.444
 G65  NBG  CBF  single    1.449  0.020  1.449
 G65  NBD  CBE  single    1.449  0.020  1.449
 G65  CAZ  CBA  aromatic  1.391  0.020  1.391
 G65  CAX  CAV  aromatic  1.394  0.020  1.394
 G65  CBE  CBF  single    1.516  0.020  1.516
 G65  CBA  CBB  aromatic  1.386  0.020  1.386
 G65  CAV  CBB  aromatic  1.394  0.020  1.394
 G65  CAV  CAU  single    1.492  0.020  1.492
 G65  OAW  CAU  double    1.219  0.020  1.219
 G65  CAU  NAT  single    1.358  0.020  1.358
 G65  CAH  SAI  aromatic  1.725  0.020  1.725
 G65  CAH  CAG  aromatic  1.359  0.020  1.359
 G65  NAT  CAO  single    1.398  0.020  1.398
 G65  SAI  CAJ  aromatic  1.743  0.020  1.743
 G65  NAD  CAE  aromatic  1.323  0.020  1.323
 G65  NAD  CAC  aromatic  1.330  0.020  1.330
 G65  CAE  CAF  aromatic  1.396  0.020  1.396
 G65  CAF  CAG  single    1.466  0.020  1.466
 G65  CAF  CAA  aromatic  1.393  0.020  1.393
 G65  CAC  CAB  aromatic  1.385  0.020  1.385
 G65  CAG  NAK  aromatic  1.371  0.020  1.371
 G65  CAB  CAA  aromatic  1.385  0.020  1.385
 G65  CAN  CAO  aromatic  1.395  0.020  1.395
 G65  CAN  CAM  aromatic  1.388  0.020  1.388
 G65  CAJ  NAK  aromatic  1.295  0.020  1.295
 G65  CAJ  NAL  single    1.355  0.020  1.355
 G65  CAO  CAP  aromatic  1.393  0.020  1.393
 G65  NAL  CAM  single    1.402  0.020  1.402
 G65  CAM  CAR  aromatic  1.400  0.020  1.400
 G65  CAP  CAQ  aromatic  1.388  0.020  1.388
 G65  CAR  CAQ  aromatic  1.388  0.020  1.388
 G65  CAR  CAS  single    1.499  0.020  1.499
 G65  CBE  H1   single    0.970  0.020  1.090
 G65  CBE  H2   single    0.970  0.020  1.090
 G65  CBF  H3   single    0.970  0.020  1.090
 G65  CBF  H4   single    0.970  0.020  1.090
 G65  CBJ  H6   single    0.970  0.020  1.090
 G65  CBJ  H7   single    0.970  0.020  1.090
 G65  CBJ  H8   single    0.970  0.020  1.090
 G65  CBH  H9   single    0.970  0.020  1.090
 G65  CBH  H10  single    0.970  0.020  1.090
 G65  CBI  H11  single    0.970  0.020  1.090
 G65  CBI  H12  single    0.970  0.020  1.090
 G65  CBC  H14  single    0.970  0.020  1.090
 G65  CBC  H15  single    0.970  0.020  1.090
 G65  CBA  H16  single    0.930  0.020  1.080
 G65  CBB  H17  single    0.930  0.020  1.080
 G65  CAY  H18  single    0.930  0.020  1.080
 G65  CAX  H19  single    0.930  0.020  1.080
 G65  NAT  H20  single    0.860  0.020  1.020
 G65  CAN  H21  single    0.930  0.020  1.080
 G65  CAP  H22  single    0.930  0.020  1.080
 G65  CAQ  H23  single    0.930  0.020  1.080
 G65  CAS  H24  single    0.970  0.020  1.090
 G65  CAS  H25  single    0.970  0.020  1.090
 G65  CAS  H26  single    0.970  0.020  1.090
 G65  NAL  H27  single    0.860  0.020  1.020
 G65  CAH  H28  single    0.930  0.020  1.080
 G65  CAA  H29  single    0.930  0.020  1.080
 G65  CAB  H30  single    0.930  0.020  1.080
 G65  CAC  H31  single    0.930  0.020  1.080
 G65  CAE  H32  single    0.930  0.020  1.080

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
 G65  H2   CBE  H1   107.07  3.000
 G65  H2   CBE  NBD  111.36  3.000
 G65  H1   CBE  NBD  109.68  3.000
 G65  H2   CBE  CBF  109.50  3.000
 G65  H1   CBE  CBF  108.93  3.000
 G65  NBD  CBE  CBF  110.22  3.000
 G65  H4   CBF  H3   107.04  3.000
 G65  H4   CBF  NBG  111.70  3.000
 G65  H3   CBF  NBG  109.04  3.000
 G65  H4   CBF  CBE  108.86  3.000
 G65  H3   CBF  CBE  109.31  3.000
 G65  NBG  CBF  CBE  110.79  3.000
 G65  CBH  NBG  CBJ  111.75  3.000
 G65  CBJ  NBG  CBF  111.69  3.000
 G65  CBH  NBG  CBF  110.46  3.000
 G65  H8   CBJ  H7   107.88  3.000
 G65  H8   CBJ  H6   107.65  3.000
 G65  H7   CBJ  H6   107.75  3.000
 G65  H8   CBJ  NBG  110.07  3.000
 G65  H7   CBJ  NBG  110.10  3.000
 G65  H6   CBJ  NBG  113.22  3.000
 G65  H10  CBH  H9   107.11  3.000
 G65  H10  CBH  CBI  108.89  3.000
 G65  H9   CBH  CBI  109.22  3.000
 G65  H10  CBH  NBG  111.67  3.000
 G65  H9   CBH  NBG  109.13  3.000
 G65  CBI  CBH  NBG  110.73  3.000
 G65  H12  CBI  H11  107.17  3.000
 G65  H12  CBI  NBD  109.11  3.000
 G65  H11  CBI  NBD  112.04  3.000
 G65  H12  CBI  CBH  109.15  3.000
 G65  H11  CBI  CBH  109.29  3.000
 G65  NBD  CBI  CBH  110.00  3.000
 G65  CBC  NBD  CBI  113.17  3.000
 G65  CBC  NBD  CBE  112.87  3.000
 G65  CBI  NBD  CBE  110.36  3.000
 G65  H15  CBC  H14  105.76  3.000
 G65  H15  CBC  CAZ  107.77  3.000
 G65  H14  CBC  CAZ  109.30  3.000
 G65  H15  CBC  NBD  108.06  3.000
 G65  H14  CBC  NBD  112.75  3.000
 G65  CAZ  CBC  NBD  112.83  3.000
 G65  CAY  CAZ  CBA  118.45  3.000
 G65  CBA  CAZ  CBC  120.35  3.000
 G65  CAY  CAZ  CBC  121.14  3.000
 G65  H16  CBA  CBB  119.23  3.000
 G65  H16  CBA  CAZ  119.76  3.000
 G65  CBB  CBA  CAZ  121.01  3.000
 G65  H17  CBB  CAV  121.37  3.000
 G65  H17  CBB  CBA  118.20  3.000
 G65  CAV  CBB  CBA  120.41  3.000
 G65  H18  CAY  CAX  120.00  3.000
 G65  H18  CAY  CAZ  119.23  3.000
 G65  CAX  CAY  CAZ  120.77  3.000
 G65  H19  CAX  CAV  119.78  3.000
 G65  H19  CAX  CAY  119.50  3.000
 G65  CAV  CAX  CAY  120.72  3.000
 G65  CAU  CAV  CAX  117.86  3.000
 G65  CAU  CAV  CBB  123.47  3.000
 G65  CAX  CAV  CBB  118.63  3.000
 G65  NAT  CAU  OAW  123.69  3.000
 G65  NAT  CAU  CAV  115.24  3.000
 G65  OAW  CAU  CAV  121.07  3.000
 G65  H20  NAT  CAO  114.34  3.000
 G65  H20  NAT  CAU  116.61  3.000
 G65  CAO  NAT  CAU  129.02  3.000
 G65  CAP  CAO  CAN  118.82  3.000
 G65  CAP  CAO  NAT  124.90  3.000
 G65  CAN  CAO  NAT  116.27  3.000
 G65  H21  CAN  CAM  119.57  3.000
 G65  H21  CAN  CAO  119.35  3.000
 G65  CAM  CAN  CAO  121.06  3.000
 G65  H22  CAP  CAQ  119.45  3.000
 G65  H22  CAP  CAO  121.38  3.000
 G65  CAQ  CAP  CAO  119.17  3.000
 G65  H23  CAQ  CAR  118.67  3.000
 G65  H23  CAQ  CAP  118.27  3.000
 G65  CAR  CAQ  CAP  123.06  3.000
 G65  CAM  CAR  CAS  121.44  3.000
 G65  CAS  CAR  CAQ  121.50  3.000
 G65  CAM  CAR  CAQ  117.06  3.000
 G65  H26  CAS  H25  107.89  3.000
 G65  H26  CAS  H24  107.13  3.000
 G65  H25  CAS  H24  107.17  3.000
 G65  H26  CAS  CAR  110.63  3.000
 G65  H25  CAS  CAR  111.75  3.000
 G65  H24  CAS  CAR  112.04  3.000
 G65  NAL  CAM  CAR  119.22  3.000
 G65  CAR  CAM  CAN  120.80  3.000
 G65  NAL  CAM  CAN  119.97  3.000
 G65  H27  NAL  CAJ  114.46  3.000
 G65  H27  NAL  CAM  118.00  3.000
 G65  CAJ  NAL  CAM  126.32  3.000
 G65  SAI  CAJ  NAK  114.48  3.000
 G65  NAK  CAJ  NAL  122.75  3.000
 G65  SAI  CAJ  NAL  122.73  3.000
 G65  CAG  NAK  CAJ  111.45  3.000
 G65  CAH  SAI  CAJ   88.65  3.000
 G65  H28  CAH  CAG  129.71  3.000
 G65  H28  CAH  SAI  120.05  3.000
 G65  CAG  CAH  SAI  110.23  3.000
 G65  CAF  CAG  CAH  126.31  3.000
 G65  CAF  CAG  NAK  118.50  3.000
 G65  CAH  CAG  NAK  115.18  3.000
 G65  CAE  CAF  CAA  116.99  3.000
 G65  CAA  CAF  CAG  120.99  3.000
 G65  CAE  CAF  CAG  122.02  3.000
 G65  H29  CAA  CAB  120.39  3.000
 G65  H29  CAA  CAF  120.29  3.000
 G65  CAB  CAA  CAF  119.32  3.000
 G65  H30  CAB  CAC  120.33  3.000
 G65  H30  CAB  CAA  120.97  3.000
 G65  CAC  CAB  CAA  118.70  3.000
 G65  H31  CAC  NAD  116.64  3.000
 G65  H31  CAC  CAB  120.57  3.000
 G65  NAD  CAC  CAB  122.79  3.000
 G65  CAE  NAD  CAC  118.21  3.000
 G65  H32  CAE  NAD  115.59  3.000
 G65  H32  CAE  CAF  120.42  3.000
 G65  NAD  CAE  CAF  123.99  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
 G65  CONST_01  CAV  CAX  CAY  CAZ    0.00   0.0  0
 G65  CONST_02  CAV  CBB  CBA  CAZ    0.00   0.0  0
 G65  CONST_03  CAX  CAY  CAZ  CBA    0.00   0.0  0
 G65  CONST_04  CAX  CAV  CBB  CBA    0.00   0.0  0
 G65  CONST_05  CAY  CAZ  CBA  CBB    0.00   0.0  0
 G65  CONST_06  CAY  CAX  CAV  CBB    0.00   0.0  0
 G65  CONST_07  CAR  CAM  CAN  CAO    0.00   0.0  0
 G65  CONST_08  CAR  CAQ  CAP  CAO    0.00   0.0  0
 G65  CONST_09  CAQ  CAP  CAO  CAN    0.00   0.0  0
 G65  CONST_10  CAQ  CAR  CAM  CAN    0.00   0.0  0
 G65  CONST_11  CAM  CAN  CAO  CAP    0.00   0.0  0
 G65  CONST_12  CAM  CAR  CAQ  CAP    0.00   0.0  0
 G65  CONST_13  CAG  CAH  SAI  CAJ    0.00   0.0  0
 G65  CONST_14  CAH  CAG  NAK  CAJ    0.00   0.0  0
 G65  CONST_15  CAF  CAG  NAK  CAJ  180.00   0.0  0
 G65  CONST_16  SAI  CAH  CAG  NAK    0.00   0.0  0
 G65  CONST_17  CAE  CAF  CAG  NAK  180.00   0.0  0
 G65  CONST_18  CAA  CAF  CAG  NAK    0.00   0.0  0
 G65  CONST_19  CAH  SAI  CAJ  NAK    0.00   0.0  0
 G65  CONST_20  CAF  CAG  CAH  SAI  180.00   0.0  0
 G65  CONST_21  CAG  NAK  CAJ  SAI    0.00   0.0  0
 G65  CONST_22  CAE  CAF  CAG  CAH    0.00   0.0  0
 G65  CONST_23  CAA  CAF  CAG  CAH  180.00   0.0  0
 G65  CONST_24  NAD  CAE  CAF  CAG  180.00   0.0  0
 G65  CONST_25  CAB  CAA  CAF  CAG  180.00   0.0  0
 G65  CONST_26  CAC  NAD  CAE  CAF    0.00   0.0  0
 G65  CONST_27  CAC  CAB  CAA  CAF    0.00   0.0  0
 G65  CONST_28  NAD  CAE  CAF  CAA    0.00   0.0  0
 G65  CONST_29  NAD  CAC  CAB  CAA    0.00   0.0  0
 G65  CONST_30  CAE  NAD  CAC  CAB    0.00   0.0  0
 G65  CONST_31  CAE  CAF  CAA  CAB    0.00   0.0  0
 G65  CONST_32  CAX  CAY  CAZ  CBC  180.00   0.0  0
 G65  CONST_33  CBB  CBA  CAZ  CBC  180.00   0.0  0
 G65  CONST_34  CAU  CAV  CBB  CBA  180.00   0.0  0
 G65  CONST_35  CAU  CAV  CAX  CAY  180.00   0.0  0
 G65  CONST_36  CAM  CAN  CAO  NAT  180.00   0.0  0
 G65  CONST_37  CAQ  CAP  CAO  NAT  180.00   0.0  0
 G65  CONST_38  NAL  CAM  CAN  CAO  180.00   0.0  0
 G65  CONST_39  CAS  CAR  CAM  CAN  180.00   0.0  0
 G65  CONST_40  CAS  CAR  CAQ  CAP  180.00   0.0  0
 G65  CONST_41  NAL  CAM  CAR  CAQ  180.00   0.0  0
 G65  CONST_42  CAH  SAI  CAJ  NAL  180.00   0.0  0
 G65  CONST_43  CAG  NAK  CAJ  NAL  180.00   0.0  0
 G65  CONST_44  H19  CAX  CAY  CAZ  180.00   0.0  0
 G65  CONST_45  H17  CBB  CBA  CAZ  180.00   0.0  0
 G65  CONST_46  H18  CAY  CAZ  CBA  180.00   0.0  0
 G65  CONST_47  H16  CBA  CAZ  CAY  180.00   0.0  0
 G65  CONST_48  H23  CAQ  CAP  CAO  180.00   0.0  0
 G65  CONST_49  H22  CAP  CAO  CAN  180.00   0.0  0
 G65  CONST_50  H21  CAN  CAO  CAP  180.00   0.0  0
 G65  CONST_51  H28  CAH  SAI  CAJ  180.00   0.0  0
 G65  CONST_52  H32  CAE  CAF  CAG    0.00   0.0  0
 G65  CONST_53  H29  CAA  CAF  CAG    0.00   0.0  0
 G65  CONST_54  H30  CAB  CAA  CAF  180.00   0.0  0
 G65  CONST_55  H31  CAC  CAB  CAA  180.00   0.0  0
 G65  CONST_56  CAO  NAT  CAU  CAV  180.00   0.0  0
 G65  CONST_57  CAN  CAO  NAT  CAU  180.00   0.0  0
 G65  CONST_58  CAP  CAO  NAT  CAU    0.00   0.0  0
 G65  CONST_59  H20  NAT  CAO  CAN    0.00   0.0  0
 G65  CONST_60  CAO  NAT  CAU  OAW    0.00   0.0  0
 G65  Var_01    CBH  CBI  NBD  CBE   58.37  30.0  1
 G65  Var_02    CBH  NBG  CBF  CBE  -56.71  30.0  1
 G65  Var_03    CBI  CBH  NBG  CBF   57.01  30.0  1
 G65  Var_04    CBI  NBD  CBE  CBF  -58.17  30.0  1
 G65  Var_05    NBD  CBI  CBH  NBG  -57.85  30.0  1
 G65  Var_06    NBD  CBE  CBF  NBG   57.31  30.0  1
 G65  Var_07    CAZ  CBC  NBD  CBE  -73.67  30.0  2
 G65  Var_08    CAY  CAZ  CBC  NBD  -29.47  30.0  2
 G65  Var_09    CAJ  NAL  CAM  CAN   51.61  30.0  3
 G65  Var_10    SAI  CAJ  NAL  CAM    1.41  30.0  1
 G65  Var_11    OAW  CAU  CAV  CBB  154.02  30.0  2
 G65  Var_12    H6   CBJ  NBG  CBF   61.73  30.0  3
 G65  Var_13    H24  CAS  CAR  CAQ  113.28  30.0  2

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
 G65  plan-1  NAL  0.020
 G65  plan-1  CAJ  0.020
 G65  plan-1  NAK  0.020
 G65  plan-1  SAI  0.020
 G65  plan-1  CAH  0.020
 G65  plan-1  CAG  0.020
 G65  plan-1  CAF  0.020
 G65  plan-1  H28  0.020
 G65  plan-2  CBC  0.020
 G65  plan-2  CAZ  0.020
 G65  plan-2  CBA  0.020
 G65  plan-2  CBB  0.020
 G65  plan-2  CAY  0.020
 G65  plan-2  CAX  0.020
 G65  plan-2  CAV  0.020
 G65  plan-2  CAU  0.020
 G65  plan-2  H16  0.020
 G65  plan-2  H17  0.020
 G65  plan-2  H18  0.020
 G65  plan-2  H19  0.020
 G65  plan-3  NAT  0.020
 G65  plan-3  CAO  0.020
 G65  plan-3  CAN  0.020
 G65  plan-3  CAP  0.020
 G65  plan-3  CAQ  0.020
 G65  plan-3  CAR  0.020
 G65  plan-3  CAS  0.020
 G65  plan-3  CAM  0.020
 G65  plan-3  NAL  0.020
 G65  plan-3  H21  0.020
 G65  plan-3  H22  0.020
 G65  plan-3  H23  0.020
 G65  plan-4  CAG  0.020
 G65  plan-4  CAF  0.020
 G65  plan-4  CAA  0.020
 G65  plan-4  CAB  0.020
 G65  plan-4  CAC  0.020
 G65  plan-4  NAD  0.020
 G65  plan-4  CAE  0.020
 G65  plan-4  H29  0.020
 G65  plan-4  H30  0.020
 G65  plan-4  H31  0.020
 G65  plan-4  H32  0.020
 G65  plan-5  CAV  0.020
 G65  plan-5  CAU  0.020
 G65  plan-5  OAW  0.020
 G65  plan-5  NAT  0.020
 G65  plan-5  CAO  0.020
 G65  plan-5  H20  0.020

