# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:28:14 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O
#
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
 8T2  8T2  ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide  ligand  81  45  .  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_8T2
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
 8T2  OAI  O  OH1   0  -0.650   -9.2462   3.7929  -1.0661
 8T2  CBN  C  CR6   0   0.252   -8.3944   4.4062  -0.2387
 8T2  CBK  C  CR6   0   0.307   -8.8503   5.5966   0.3565
 8T2  OAF  O  OH1   0  -0.634  -10.0849   6.0657   0.0883
 8T2  CAO  C  CR16  0  -0.345   -8.0292   6.2892   1.2228
 8T2  CAL  C  CR16  0  -0.258   -6.7508   5.8132   1.5106
 8T2  CAR  C  CR16  0  -0.331   -6.2954   4.6493   0.9313
 8T2  CBQ  C  CR6   0  -0.173   -7.1092   3.9273   0.0475
 8T2  CBG  C  C     0   0.638   -6.6880   2.6659  -0.6119
 8T2  OAB  O  O     0  -0.550   -7.4675   2.0673  -1.3745
 8T2  NBC  N  NH1   0  -0.668   -5.4682   2.1897  -0.3792
 8T2  CAY  C  CH2   0  -0.237   -4.9823   0.9583  -0.9739
 8T2  CAV  C  CH2   0  -0.480   -3.5040   0.7685  -0.6776
 8T2  CAW  C  CH2   0  -0.415   -2.9792  -0.5241  -1.2887
 8T2  CB   C  CH2   0  -0.473   -1.5008  -0.7428  -0.9911
 8T2  CA   C  CH1   0  -0.204   -0.9386  -1.9741  -1.7040
 8T2  N    N  NH1   0  -0.659   -1.6943  -3.1763  -1.4255
 8T2  CBH  C  C     0   0.653   -1.6104  -3.8144  -0.2583
 8T2  OAC  O  O     0  -0.541   -0.8617  -3.3937   0.6385
 8T2  CBR  C  CR6   0  -0.171   -2.4228  -5.0358  -0.0503
 8T2  CAS  C  CR16  0  -0.332   -3.3542  -5.5100  -0.9846
 8T2  CAM  C  CR16  0  -0.259   -4.0726  -6.6580  -0.7331
 8T2  CAP  C  CR16  0  -0.343   -3.8813  -7.3611   0.4557
 8T2  CBL  C  CR6   0   0.308   -2.9750  -6.9111   1.3942
 8T2  OAG  O  OH1   0  -0.633   -2.8035  -7.5999   2.5395
 8T2  CBO  C  CR6   0   0.253   -2.2390  -5.7379   1.1480
 8T2  OAJ  O  OH1   0  -0.647   -1.3858  -5.3621   2.1059
 8T2  C    C  C     0   0.573    0.5578  -2.2661  -1.5153
 8T2  O    O  O     0  -0.504    1.0284  -3.3217  -1.9117
 8T2  NBD  N  NH1   0  -0.658    1.3060  -1.2925  -0.9882
 8T2  CAZ  C  CH2   0  -0.235    2.7369  -1.4295  -0.8087
 8T2  CAU  C  CH2   0  -0.478    3.3507  -0.1081  -0.3759
 8T2  CAT  C  CH2   0  -0.484    4.8594  -0.2266  -0.2156
 8T2  CAX  C  CH2   0  -0.236    5.4858   1.0849   0.2288
 8T2  NBB  N  NH1   0  -0.667    6.9296   0.9491   0.2814
 8T2  CBF  C  C     0   0.637    7.7337   1.9216   0.7032
 8T2  OAA  O  O     0  -0.549    7.2685   2.9991   1.1133
 8T2  CBP  C  CR6   0  -0.174    9.2015   1.7015   0.6727
 8T2  CAQ  C  CR16  0  -0.331    9.7956   0.4884   0.2973
 8T2  CAK  C  CR16  0  -0.258   11.1665   0.3552   0.2828
 8T2  CAN  C  CR16  0  -0.344   11.9818   1.4277   0.6415
 8T2  CBJ  C  CR6   0   0.307   11.4217   2.6311   1.0193
 8T2  OAE  O  OH1   0  -0.634   12.2214   3.6587   1.3669
 8T2  CBM  C  CR6   0   0.252   10.0225   2.7747   1.0429
 8T2  OAH  O  OH1   0  -0.649    9.5552   3.9673   1.4255
 8T2  H1   H  HOH1  0   0.483   -8.7706   2.9787  -1.3898
 8T2  H2   H  HOH1  0   0.474  -10.5306   5.4877  -0.5430
 8T2  H3   H  HCR6  0   0.272   -8.3882   7.2053   1.6753
 8T2  H4   H  HCR6  0   0.263   -6.1170   6.3623   2.1928
 8T2  H5   H  HCR6  0   0.250   -5.2975   4.3124   1.1772
 8T2  H6   H  HNH1  0   0.419   -4.8582   2.6614   0.2670
 8T2  H7   H  HCH2  0   0.239   -5.5509   0.1066  -0.5889
 8T2  H8   H  HCH2  0   0.242   -5.1437   0.9895  -2.0536
 8T2  H9   H  HCH2  0   0.237   -2.9403   1.6204  -1.0696
 8T2  H10  H  HCH2  0   0.236   -3.3451   0.7528   0.4054
 8T2  H11  H  HCH2  0   0.231   -3.5639  -1.3661  -0.9090
 8T2  H12  H  HCH2  0   0.226   -3.1334  -0.5015  -2.3724
 8T2  H13  H  HCH2  0   0.244   -0.9494   0.1371  -1.3358
 8T2  H14  H  HCH2  0   0.248   -1.3468  -0.8185   0.0878
 8T2  H15  H  HCH1  0   0.303   -1.0519  -1.8063  -2.7794
 8T2  H16  H  HNH1  0   0.422   -2.2516  -3.5578  -2.1694
 8T2  H17  H  HCR6  0   0.253   -3.5348  -4.9844  -1.9130
 8T2  H18  H  HCR6  0   0.263   -4.7892  -7.0192  -1.4574
 8T2  H19  H  HCR6  0   0.272   -4.4438  -8.2650   0.6537
 8T2  H20  H  HOH1  0   0.474   -2.1582  -7.1555   3.1029
 8T2  H21  H  HOH1  0   0.484   -0.9778  -4.5109   1.7958
 8T2  H22  H  HNH1  0   0.415    0.8613  -0.4852  -0.5844
 8T2  H23  H  HCH2  0   0.233    2.9543  -2.2021  -0.0644
 8T2  H24  H  HCH2  0   0.237    3.1881  -1.7565  -1.7479
 8T2  H25  H  HCH2  0   0.239    3.1196   0.6618  -1.1181
 8T2  H26  H  HCH2  0   0.238    2.9000   0.2134   0.5685
 8T2  H27  H  HCH2  0   0.242    5.0952  -1.0088   0.5120
 8T2  H28  H  HCH2  0   0.239    5.3022  -0.5339  -1.1685
 8T2  H29  H  HCH2  0   0.240    5.2114   1.8845  -0.4655
 8T2  H30  H  HCH2  0   0.244    5.1058   1.3680   1.2126
 8T2  H31  H  HNH1  0   0.418    7.3242   0.1101  -0.1086
 8T2  H32  H  HCR6  0   0.251    9.1972  -0.3691   0.0203
 8T2  H33  H  HCR6  0   0.263   11.6156  -0.5841  -0.0082
 8T2  H34  H  HCR6  0   0.272   13.0599   1.3259   0.6285
 8T2  H35  H  HOH1  0   0.474   11.6906   4.4355   1.5820
 8T2  H36  H  HOH1  0   0.482    8.5625   3.8908   1.4032

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
 8T2  CAL  CAR  aromatic  1.378  0.020  1.378
 8T2  CAL  CAO  aromatic  1.394  0.020  1.394
 8T2  CAR  CBQ  aromatic  1.402  0.020  1.402
 8T2  OAB  CBG  double    1.244  0.020  1.244
 8T2  CAO  CBK  aromatic  1.380  0.020  1.380
 8T2  CBQ  CBG  single    1.484  0.020  1.484
 8T2  CBQ  CBN  aromatic  1.401  0.020  1.401
 8T2  CBG  NBC  single    1.330  0.020  1.330
 8T2  CBK  CBN  aromatic  1.407  0.020  1.407
 8T2  CBK  OAF  single    1.348  0.020  1.348
 8T2  CAV  CAY  single    1.520  0.020  1.520
 8T2  CAV  CAW  single    1.523  0.020  1.523
 8T2  CBN  OAI  single    1.337  0.020  1.337
 8T2  NBC  CAY  single    1.451  0.020  1.451
 8T2  CB   CAW  single    1.524  0.020  1.524
 8T2  CB   CA   single    1.530  0.020  1.530
 8T2  CA   N    single    1.447  0.020  1.447
 8T2  CA   C    single    1.536  0.020  1.536
 8T2  N    CBH  single    1.333  0.020  1.333
 8T2  OAJ  CBO  single    1.337  0.020  1.337
 8T2  CBH  OAC  double    1.242  0.020  1.242
 8T2  CBH  CBR  single    1.482  0.020  1.482
 8T2  CBO  CBR  aromatic  1.401  0.020  1.401
 8T2  CBO  CBL  aromatic  1.407  0.020  1.407
 8T2  CBR  CAS  aromatic  1.402  0.020  1.402
 8T2  OAG  CBL  single    1.347  0.020  1.347
 8T2  CBL  CAP  aromatic  1.380  0.020  1.380
 8T2  O    C    double    1.222  0.020  1.222
 8T2  CAS  CAM  aromatic  1.377  0.020  1.377
 8T2  CAP  CAM  aromatic  1.394  0.020  1.394
 8T2  C    NBD  single    1.336  0.020  1.336
 8T2  OAE  CBJ  single    1.348  0.020  1.348
 8T2  NBD  CAZ  single    1.449  0.020  1.449
 8T2  OAH  CBM  single    1.337  0.020  1.337
 8T2  CBJ  CBM  aromatic  1.407  0.020  1.407
 8T2  CBJ  CAN  aromatic  1.380  0.020  1.380
 8T2  CAZ  CAU  single    1.520  0.020  1.520
 8T2  CBM  CBP  aromatic  1.401  0.020  1.401
 8T2  CAN  CAK  aromatic  1.394  0.020  1.394
 8T2  CAU  CAT  single    1.522  0.020  1.522
 8T2  NBB  CBF  single    1.330  0.020  1.330
 8T2  NBB  CAX  single    1.451  0.020  1.451
 8T2  CBP  CBF  single    1.485  0.020  1.485
 8T2  CBP  CAQ  aromatic  1.402  0.020  1.402
 8T2  CAK  CAQ  aromatic  1.377  0.020  1.377
 8T2  CAT  CAX  single    1.520  0.020  1.520
 8T2  CBF  OAA  double    1.243  0.020  1.243
 8T2  OAI  H1   single    0.850  0.020  0.980
 8T2  OAF  H2   single    0.850  0.020  0.980
 8T2  CAO  H3   single    0.930  0.020  1.080
 8T2  CAL  H4   single    0.930  0.020  1.080
 8T2  CAR  H5   single    0.930  0.020  1.080
 8T2  NBC  H6   single    0.860  0.020  1.020
 8T2  CAY  H7   single    0.970  0.020  1.090
 8T2  CAY  H8   single    0.970  0.020  1.090
 8T2  CAV  H9   single    0.970  0.020  1.090
 8T2  CAV  H10  single    0.970  0.020  1.090
 8T2  CAW  H11  single    0.970  0.020  1.090
 8T2  CAW  H12  single    0.970  0.020  1.090
 8T2  CB   H13  single    0.970  0.020  1.090
 8T2  CB   H14  single    0.970  0.020  1.090
 8T2  CA   H15  single    0.970  0.020  1.090
 8T2  N    H16  single    0.860  0.020  1.020
 8T2  CAS  H17  single    0.930  0.020  1.080
 8T2  CAM  H18  single    0.930  0.020  1.080
 8T2  CAP  H19  single    0.930  0.020  1.080
 8T2  OAG  H20  single    0.850  0.020  0.980
 8T2  OAJ  H21  single    0.850  0.020  0.980
 8T2  NBD  H22  single    0.860  0.020  1.020
 8T2  CAZ  H23  single    0.970  0.020  1.090
 8T2  CAZ  H24  single    0.970  0.020  1.090
 8T2  CAU  H25  single    0.970  0.020  1.090
 8T2  CAU  H26  single    0.970  0.020  1.090
 8T2  CAT  H27  single    0.970  0.020  1.090
 8T2  CAT  H28  single    0.970  0.020  1.090
 8T2  CAX  H29  single    0.970  0.020  1.090
 8T2  CAX  H30  single    0.970  0.020  1.090
 8T2  NBB  H31  single    0.860  0.020  1.020
 8T2  CAQ  H32  single    0.930  0.020  1.080
 8T2  CAK  H33  single    0.930  0.020  1.080
 8T2  CAN  H34  single    0.930  0.020  1.080
 8T2  OAE  H35  single    0.850  0.020  0.980
 8T2  OAH  H36  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
 8T2  H1   OAI  CBN  105.76  3.000
 8T2  CBQ  CBN  CBK  120.00  3.000
 8T2  CBK  CBN  OAI  116.34  3.000
 8T2  CBQ  CBN  OAI  123.66  3.000
 8T2  CAO  CBK  OAF  119.69  3.000
 8T2  OAF  CBK  CBN  120.48  3.000
 8T2  CAO  CBK  CBN  119.83  3.000
 8T2  H2   OAF  CBK  110.17  3.000
 8T2  H3   CAO  CAL  120.43  3.000
 8T2  H3   CAO  CBK  119.32  3.000
 8T2  CAL  CAO  CBK  120.26  3.000
 8T2  H4   CAL  CAR  120.05  3.000
 8T2  H4   CAL  CAO  119.64  3.000
 8T2  CAR  CAL  CAO  120.32  3.000
 8T2  H5   CAR  CBQ  121.24  3.000
 8T2  H5   CAR  CAL  118.20  3.000
 8T2  CBQ  CAR  CAL  120.56  3.000
 8T2  CBG  CBQ  CAR  123.58  3.000
 8T2  CBG  CBQ  CBN  117.38  3.000
 8T2  CAR  CBQ  CBN  119.04  3.000
 8T2  NBC  CBG  OAB  120.64  3.000
 8T2  NBC  CBG  CBQ  119.13  3.000
 8T2  OAB  CBG  CBQ  120.23  3.000
 8T2  H6   NBC  CAY  117.26  3.000
 8T2  H6   NBC  CBG  120.04  3.000
 8T2  CAY  NBC  CBG  122.63  3.000
 8T2  H8   CAY  H7   107.05  3.000
 8T2  H8   CAY  CAV  109.89  3.000
 8T2  H7   CAY  CAV  109.86  3.000
 8T2  H8   CAY  NBC  109.35  3.000
 8T2  H7   CAY  NBC  110.02  3.000
 8T2  CAV  CAY  NBC  110.60  3.000
 8T2  H10  CAV  H9   106.90  3.000
 8T2  H10  CAV  CAW  109.56  3.000
 8T2  H9   CAV  CAW  109.84  3.000
 8T2  H10  CAV  CAY  109.63  3.000
 8T2  H9   CAV  CAY  109.52  3.000
 8T2  CAW  CAV  CAY  111.28  3.000
 8T2  H12  CAW  H11  106.52  3.000
 8T2  H12  CAW  CB   109.45  3.000
 8T2  H11  CAW  CB   109.91  3.000
 8T2  H12  CAW  CAV  109.34  3.000
 8T2  H11  CAW  CAV  109.27  3.000
 8T2  CB   CAW  CAV  112.20  3.000
 8T2  H14  CB   H13  107.21  3.000
 8T2  H14  CB   CA   110.65  3.000
 8T2  H13  CB   CA   108.38  3.000
 8T2  H14  CB   CAW  109.85  3.000
 8T2  H13  CB   CAW  108.17  3.000
 8T2  CA   CB   CAW  112.40  3.000
 8T2  H15  CA   C    104.52  3.000
 8T2  H15  CA   N    105.22  3.000
 8T2  C    CA   N    109.10  3.000
 8T2  H15  CA   CB   107.24  3.000
 8T2  C    CA   CB   116.98  3.000
 8T2  N    CA   CB   112.77  3.000
 8T2  H16  N    CBH  120.10  3.000
 8T2  H16  N    CA   117.55  3.000
 8T2  CBH  N    CA   122.24  3.000
 8T2  CBR  CBH  OAC  120.57  3.000
 8T2  CBR  CBH  N    118.89  3.000
 8T2  OAC  CBH  N    120.54  3.000
 8T2  CBO  CBR  CAS  119.19  3.000
 8T2  CAS  CBR  CBH  123.34  3.000
 8T2  CBO  CBR  CBH  117.47  3.000
 8T2  H17  CAS  CAM  118.33  3.000
 8T2  H17  CAS  CBR  121.22  3.000
 8T2  CAM  CAS  CBR  120.45  3.000
 8T2  H18  CAM  CAP  119.58  3.000
 8T2  H18  CAM  CAS  120.12  3.000
 8T2  CAP  CAM  CAS  120.30  3.000
 8T2  H19  CAP  CBL  119.27  3.000
 8T2  H19  CAP  CAM  120.37  3.000
 8T2  CBL  CAP  CAM  120.36  3.000
 8T2  CBO  CBL  OAG  120.56  3.000
 8T2  OAG  CBL  CAP  119.67  3.000
 8T2  CBO  CBL  CAP  119.77  3.000
 8T2  H20  OAG  CBL  110.24  3.000
 8T2  OAJ  CBO  CBL  116.30  3.000
 8T2  CBL  CBO  CBR  119.94  3.000
 8T2  OAJ  CBO  CBR  123.77  3.000
 8T2  H21  OAJ  CBO  106.22  3.000
 8T2  NBD  C    O    122.81  3.000
 8T2  NBD  C    CA   117.09  3.000
 8T2  O    C    CA   119.97  3.000
 8T2  H22  NBD  CAZ  117.56  3.000
 8T2  H22  NBD  C    119.70  3.000
 8T2  CAZ  NBD  C    122.21  3.000
 8T2  H24  CAZ  H23  106.94  3.000
 8T2  H24  CAZ  CAU  109.78  3.000
 8T2  H23  CAZ  CAU  109.86  3.000
 8T2  H24  CAZ  NBD  109.27  3.000
 8T2  H23  CAZ  NBD  110.32  3.000
 8T2  CAU  CAZ  NBD  110.61  3.000
 8T2  H26  CAU  H25  106.96  3.000
 8T2  H26  CAU  CAT  109.88  3.000
 8T2  H25  CAU  CAT  109.61  3.000
 8T2  H26  CAU  CAZ  109.55  3.000
 8T2  H25  CAU  CAZ  109.47  3.000
 8T2  CAT  CAU  CAZ  111.26  3.000
 8T2  H28  CAT  H27  106.92  3.000
 8T2  H28  CAT  CAX  109.27  3.000
 8T2  H27  CAT  CAX  109.49  3.000
 8T2  H28  CAT  CAU  109.34  3.000
 8T2  H27  CAT  CAU  109.84  3.000
 8T2  CAX  CAT  CAU  111.85  3.000
 8T2  H30  CAX  H29  107.16  3.000
 8T2  H30  CAX  NBB  109.75  3.000
 8T2  H29  CAX  NBB  109.94  3.000
 8T2  H30  CAX  CAT  110.10  3.000
 8T2  H29  CAX  CAT  109.98  3.000
 8T2  NBB  CAX  CAT  109.87  3.000
 8T2  H31  NBB  CBF  119.71  3.000
 8T2  H31  NBB  CAX  117.02  3.000
 8T2  CBF  NBB  CAX  122.98  3.000
 8T2  CBP  CBF  OAA  120.35  3.000
 8T2  OAA  CBF  NBB  120.79  3.000
 8T2  CBP  CBF  NBB  118.86  3.000
 8T2  CBM  CBP  CAQ  119.03  3.000
 8T2  CAQ  CBP  CBF  123.56  3.000
 8T2  CBM  CBP  CBF  117.41  3.000
 8T2  H32  CAQ  CAK  118.12  3.000
 8T2  H32  CAQ  CBP  121.33  3.000
 8T2  CAK  CAQ  CBP  120.55  3.000
 8T2  H33  CAK  CAN  119.65  3.000
 8T2  H33  CAK  CAQ  120.02  3.000
 8T2  CAN  CAK  CAQ  120.33  3.000
 8T2  H34  CAN  CBJ  119.29  3.000
 8T2  H34  CAN  CAK  120.45  3.000
 8T2  CBJ  CAN  CAK  120.26  3.000
 8T2  CBM  CBJ  OAE  120.53  3.000
 8T2  CBM  CBJ  CAN  119.82  3.000
 8T2  OAE  CBJ  CAN  119.65  3.000
 8T2  H35  OAE  CBJ  110.17  3.000
 8T2  OAH  CBM  CBJ  116.33  3.000
 8T2  CBJ  CBM  CBP  120.01  3.000
 8T2  OAH  CBM  CBP  123.66  3.000
 8T2  H36  OAH  CBM  105.87  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
 8T2  CONST_01  CAL  CAR  CBQ  CBN     0.00   0.0  0
 8T2  CONST_02  CAL  CAO  CBK  CBN     0.00   0.0  0
 8T2  CONST_03  CAR  CAL  CAO  CBK     0.00   0.0  0
 8T2  CONST_04  CAR  CBQ  CBN  CBK     0.00   0.0  0
 8T2  CONST_05  CBQ  CAR  CAL  CAO     0.00   0.0  0
 8T2  CONST_06  CBQ  CBN  CBK  CAO     0.00   0.0  0
 8T2  CONST_07  CAP  CBL  CBO  CBR     0.00   0.0  0
 8T2  CONST_08  CAP  CAM  CAS  CBR     0.00   0.0  0
 8T2  CONST_09  CBL  CBO  CBR  CAS     0.00   0.0  0
 8T2  CONST_10  CBL  CAP  CAM  CAS     0.00   0.0  0
 8T2  CONST_11  CBO  CBR  CAS  CAM     0.00   0.0  0
 8T2  CONST_12  CBO  CBL  CAP  CAM     0.00   0.0  0
 8T2  CONST_13  CAN  CBJ  CBM  CBP     0.00   0.0  0
 8T2  CONST_14  CAN  CAK  CAQ  CBP     0.00   0.0  0
 8T2  CONST_15  CBJ  CBM  CBP  CAQ     0.00   0.0  0
 8T2  CONST_16  CBJ  CAN  CAK  CAQ     0.00   0.0  0
 8T2  CONST_17  CBM  CBJ  CAN  CAK     0.00   0.0  0
 8T2  CONST_18  CBM  CBP  CAQ  CAK     0.00   0.0  0
 8T2  CONST_19  CAR  CBQ  CBN  OAI   180.00   0.0  0
 8T2  CONST_20  CAO  CBK  CBN  OAI   180.00   0.0  0
 8T2  CONST_21  CBG  CBQ  CBN  CBK   180.00   0.0  0
 8T2  CONST_22  CAL  CAO  CBK  OAF   180.00   0.0  0
 8T2  CONST_23  CBQ  CBN  CBK  OAF   180.00   0.0  0
 8T2  CONST_24  CBG  CBQ  CAR  CAL   180.00   0.0  0
 8T2  CONST_25  CBL  CBO  CBR  CBH   180.00   0.0  0
 8T2  CONST_26  CAM  CAS  CBR  CBH   180.00   0.0  0
 8T2  CONST_27  OAG  CBL  CBO  CBR   180.00   0.0  0
 8T2  CONST_28  OAJ  CBO  CBR  CAS   180.00   0.0  0
 8T2  CONST_29  OAG  CBL  CAP  CAM   180.00   0.0  0
 8T2  CONST_30  OAJ  CBO  CBL  CAP   180.00   0.0  0
 8T2  CONST_31  CBJ  CBM  CBP  CBF   180.00   0.0  0
 8T2  CONST_32  CAK  CAQ  CBP  CBF   180.00   0.0  0
 8T2  CONST_33  OAE  CBJ  CBM  CBP   180.00   0.0  0
 8T2  CONST_34  OAH  CBM  CBP  CAQ   180.00   0.0  0
 8T2  CONST_35  OAE  CBJ  CAN  CAK   180.00   0.0  0
 8T2  CONST_36  OAH  CBM  CBJ  CAN   180.00   0.0  0
 8T2  CONST_37  H5   CAR  CBQ  CBN   180.00   0.0  0
 8T2  CONST_38  H3   CAO  CBK  CBN   180.00   0.0  0
 8T2  CONST_39  H4   CAL  CAO  CBK   180.00   0.0  0
 8T2  CONST_40  H18  CAM  CAS  CBR   180.00   0.0  0
 8T2  CONST_41  H19  CAP  CAM  CAS   180.00   0.0  0
 8T2  CONST_42  H17  CAS  CAM  CAP   180.00   0.0  0
 8T2  CONST_43  H33  CAK  CAQ  CBP   180.00   0.0  0
 8T2  CONST_44  H34  CAN  CAK  CAQ   180.00   0.0  0
 8T2  CONST_45  H32  CAQ  CAK  CAN   180.00   0.0  0
 8T2  CONST_46  CAY  NBC  CBG  CBQ   180.00   0.0  0
 8T2  CONST_47  CBR  CBH  N    CA    180.00   0.0  0
 8T2  CONST_48  CBP  CBF  NBB  CAX   180.00   0.0  0
 8T2  CONST_49  H6   NBC  CBG  CBQ     0.00   0.0  0
 8T2  CONST_50  H16  N    CBH  CBR     0.00   0.0  0
 8T2  CONST_51  H31  NBB  CBF  CBP     0.00   0.0  0
 8T2  CONST_52  CAY  NBC  CBG  OAB     0.00   0.0  0
 8T2  CONST_53  OAC  CBH  N    CA      0.00   0.0  0
 8T2  CONST_54  CAZ  NBD  C    CA    180.00   0.0  0
 8T2  CONST_55  CAZ  NBD  C    O       0.00   0.0  0
 8T2  CONST_56  OAA  CBF  NBB  CAX     0.00   0.0  0
 8T2  CONST_57  H22  NBD  C    CA      0.00   0.0  0
 8T2  Var_01    OAB  CBG  CBQ  CBN    -0.70  30.0  2
 8T2  Var_02    CBO  CBR  CBH  N     175.42  30.0  2
 8T2  Var_03    CBM  CBP  CBF  NBB   176.04  30.0  2
 8T2  Var_04    CAV  CAY  NBC  CBG   172.38  30.0  3
 8T2  Var_05    CAW  CAV  CAY  NBC   179.69  30.0  1
 8T2  Var_06    CB   CAW  CAV  CAY  -179.38  30.0  3
 8T2  Var_07    CA   CB   CAW  CAV  -174.96  30.0  1
 8T2  Var_08    CAU  CAZ  NBD  C     172.02  30.0  3
 8T2  Var_09    CAT  CAU  CAZ  NBD  -178.62  30.0  3
 8T2  Var_10    CAX  CAT  CAU  CAZ  -179.51  30.0  3
 8T2  Var_11    NBB  CAX  CAT  CAU  -176.20  30.0  3
 8T2  Var_12    CBF  NBB  CAX  CAT  -176.57  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
 8T2  chir_01  CA  CB  N  C  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
 8T2  plan-1  OAI  0.020
 8T2  plan-1  CBN  0.020
 8T2  plan-1  CBK  0.020
 8T2  plan-1  OAF  0.020
 8T2  plan-1  CAO  0.020
 8T2  plan-1  CAL  0.020
 8T2  plan-1  CAR  0.020
 8T2  plan-1  CBQ  0.020
 8T2  plan-1  CBG  0.020
 8T2  plan-1  H3   0.020
 8T2  plan-1  H4   0.020
 8T2  plan-1  H5   0.020
 8T2  plan-2  CBH  0.020
 8T2  plan-2  CBR  0.020
 8T2  plan-2  CAS  0.020
 8T2  plan-2  CAM  0.020
 8T2  plan-2  CAP  0.020
 8T2  plan-2  CBL  0.020
 8T2  plan-2  OAG  0.020
 8T2  plan-2  CBO  0.020
 8T2  plan-2  OAJ  0.020
 8T2  plan-2  H17  0.020
 8T2  plan-2  H18  0.020
 8T2  plan-2  H19  0.020
 8T2  plan-3  CBF  0.020
 8T2  plan-3  CBP  0.020
 8T2  plan-3  CAQ  0.020
 8T2  plan-3  CAK  0.020
 8T2  plan-3  CAN  0.020
 8T2  plan-3  CBJ  0.020
 8T2  plan-3  OAE  0.020
 8T2  plan-3  CBM  0.020
 8T2  plan-3  OAH  0.020
 8T2  plan-3  H32  0.020
 8T2  plan-3  H33  0.020
 8T2  plan-3  H34  0.020
 8T2  plan-4  CBQ  0.020
 8T2  plan-4  CBG  0.020
 8T2  plan-4  OAB  0.020
 8T2  plan-4  NBC  0.020
 8T2  plan-4  CAY  0.020
 8T2  plan-4  H6   0.020
 8T2  plan-5  CA   0.020
 8T2  plan-5  N    0.020
 8T2  plan-5  CBH  0.020
 8T2  plan-5  OAC  0.020
 8T2  plan-5  CBR  0.020
 8T2  plan-5  H16  0.020
 8T2  plan-6  CA   0.020
 8T2  plan-6  C    0.020
 8T2  plan-6  O    0.020
 8T2  plan-6  NBD  0.020
 8T2  plan-6  CAZ  0.020
 8T2  plan-6  H22  0.020
 8T2  plan-7  CAX  0.020
 8T2  plan-7  NBB  0.020
 8T2  plan-7  CBF  0.020
 8T2  plan-7  OAA  0.020
 8T2  plan-7  CBP  0.020
 8T2  plan-7  H31  0.020

