# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:08:12 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
#
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
 F8J  F8J  2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide  ligand  78  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F8J
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
 F8J  N    N  NR5   0  -0.521   -2.9005   1.5092   0.4353
 F8J  CA   C  CH2   0  -0.460   -2.1885   2.5517   1.1135
 F8J  C    C  C     0   0.546   -1.2437   3.2777   0.1570
 F8J  O    O  O     0  -0.486   -1.5903   3.5412  -0.9833
 F8J  CAA  C  CH3   0  -0.647    0.7990   5.8127   0.0613
 F8J  CAB  C  CH3   0  -0.680    2.3460   3.8619   0.4793
 F8J  CAF  C  CR16  0  -0.285    9.0372   1.1770   1.1426
 F8J  CAG  C  CR16  0  -0.268    7.7262   1.1819   1.6485
 F8J  CAH  C  CR16  0  -0.318   -1.6729  -2.0327  -1.2027
 F8J  CAI  C  CR16  0  -0.306    9.4755   0.1797   0.2928
 F8J  CAJ  C  CR16  0  -0.375    6.8296   0.1869   1.3111
 F8J  CAK  C  CR16  0  -0.381   -2.9731  -1.5817  -1.3133
 F8J  CAL  C  CR15  0  -0.084    7.5391  -2.6187  -0.8692
 F8J  CAM  C  CR16  0  -0.314   -1.0197  -0.0876   0.0937
 F8J  CAN  C  CR15  0  -0.061   -4.2087   1.5436   0.0348
 F8J  CAO  C  CH2   0  -0.222    4.2188  -1.5421  -0.6609
 F8J  CAP  C  CH2   0  -0.581    5.1884  -2.4192   0.1275
 F8J  CAQ  C  CH2   0  -0.280   -7.4429  -1.9496   1.4762
 F8J  CAR  C  CH2   0  -0.284   -9.1545  -0.8293   0.2667
 F8J  CAS  C  CH2   0  -0.284   -6.4376  -1.5732   0.4051
 F8J  CAT  C  CH2   0  -0.286   -8.1511  -0.4611  -0.8088
 F8J  CAV  C  CH2   0  -0.379   -5.8606   0.0834  -1.2518
 F8J  CBC  C  CR6   0   0.322   -0.6991  -1.2893  -0.5114
 F8J  CBD  C  CR5   0   0.008    6.6032  -1.9995  -0.0898
 F8J  CBE  C  CR5   0  -0.015   -4.5223   0.4231  -0.6802
 F8J  CBF  C  CR56  0   0.354    8.5669  -0.8225  -0.0458
 F8J  CBG  C  CR56  0   0.032    7.2442  -0.8368   0.4507
 F8J  CBH  C  CR56  0   0.036   -3.3198  -0.3542  -0.7414
 F8J  CBI  C  CR56  0   0.383   -2.3269   0.3644  -0.0431
 F8J  NAW  N  NH1   0  -0.625    2.8551  -1.9428  -0.3938
 F8J  NAX  N  NH1   0  -0.734    0.5970  -1.8312  -0.4069
 F8J  NAY  N  NH1   0  -0.623   -0.0538   3.5895   0.6787
 F8J  NAZ  N  NR15  0  -0.687    8.7126  -1.9186  -0.8437
 F8J  NBK  N  NT    0  -0.411   -8.7745  -2.0669   0.9172
 F8J  NBL  N  NT    0  -0.411   -6.8219  -0.3358  -0.2442
 F8J  SAE  S  S1    0  -0.402    1.8808   0.3585  -1.2649
 F8J  H1   H  HCH2  0   0.308   -2.9097   3.2731   1.5010
 F8J  H2   H  HCH2  0   0.283   -1.6594   2.1452   1.9784
 F8J  H3   H  HCH3  0   0.234   -0.1781   6.1155  -0.3150
 F8J  H4   H  HCH3  0   0.221    0.8851   6.1446   1.0977
 F8J  H5   H  HCH3  0   0.229    1.5590   6.3324  -0.5233
 F8J  H6   H  HCH3  0   0.224    2.4608   4.1067   1.5378
 F8J  H7   H  HCH3  0   0.245    2.4797   2.7868   0.3543
 F8J  H8   H  HCH3  0   0.237    3.1425   4.3690  -0.0647
 F8J  H9   H  HCH3  0   0.232  -10.7229  -2.5874   1.4577
 F8J  H10  H  HCH3  0   0.232   -9.4531  -3.4219   2.3536
 F8J  H11  H  HCH3  0   0.190   -9.8405  -1.7368   2.7357
 F8J  H13  H  HCR6  0   0.245    7.4192   1.9800   2.3123
 F8J  H14  H  HCR6  0   0.259   -1.3885  -2.9722  -1.6605
 F8J  H15  H  HCR6  0   0.258   10.4869   0.1776  -0.0937
 F8J  H16  H  HCR6  0   0.240    5.8225   0.2001   1.7107
 F8J  H17  H  HCR6  0   0.242   -3.7031  -2.1712  -1.8537
 F8J  H18  H  HCR5  0   0.281    7.4531  -3.5244  -1.4494
 F8J  H19  H  HCR6  0   0.263   -0.2706   0.4741   0.6335
 F8J  H20  H  HCR5  0   0.285   -4.8356   2.3806   0.3030
 F8J  H21  H  HCH2  0   0.243    4.3373  -0.4955  -0.3813
 F8J  H22  H  HCH2  0   0.236    4.4406  -1.6132  -1.7300
 F8J  H23  H  HCH2  0   0.248    4.9365  -2.3647   1.1911
 F8J  H24  H  HCH2  0   0.256    5.0645  -3.4640  -0.1708
 F8J  H25  H  HCH2  0   0.233   -7.1536  -2.9077   1.9152
 F8J  H26  H  HCH2  0   0.186   -7.4054  -1.1986   2.2857
 F8J  H27  H  HCH2  0   0.187   -9.2343   0.0022   0.9898
 F8J  H28  H  HCH2  0   0.234  -10.1404  -0.9515  -0.1889
 F8J  H29  H  HCH2  0   0.242   -5.4562  -1.4502   0.8672
 F8J  H30  H  HCH2  0   0.185   -6.3505  -2.4003  -0.3229
 F8J  H31  H  HCH2  0   0.188   -8.1877  -1.2179  -1.6124
 F8J  H32  H  HCH2  0   0.235   -8.4402   0.4940  -1.2548
 F8J  H33  H  HCH2  0   0.244   -6.2775   0.9606  -1.7543
 F8J  H34  H  HCH2  0   0.205   -5.7389  -0.6851  -2.0350
 F8J  H36  H  HNH1  0   0.402    2.7210  -2.8928  -0.0784
 F8J  H37  H  HNH1  0   0.405    0.6365  -2.8225  -0.2146
 F8J  H38  H  HNH1  0   0.399    0.1379   3.3256   1.6328
 F8J  H39  H  HNR5  0   0.408    9.5472  -2.1749  -1.3436
 F8J  CAC  C  CH3   0  -0.518   -9.7397  -2.4647   1.9148
 F8J  CBB  C  C     0   0.392    1.7713  -1.2051  -0.6575
 F8J  CBJ  C  CH1   0  -0.083    0.9881   4.3041  -0.0436
 F8J  H12  H  HCR6  0   0.249    9.7186   1.9687   1.4266
 F8J  H35  H  HCH1  0   0.242    0.9067   4.0091  -1.0916

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
 F8J  CAR  CAT  single    1.516  0.020  1.516
 F8J  CAR  NBK  single    1.449  0.020  1.449
 F8J  CAT  NBL  single    1.450  0.020  1.450
 F8J  CAC  NBK  single    1.444  0.020  1.444
 F8J  NBK  CAQ  single    1.449  0.020  1.449
 F8J  NBL  CAV  single    1.454  0.020  1.454
 F8J  NBL  CAS  single    1.449  0.020  1.449
 F8J  CAV  CBE  single    1.494  0.020  1.494
 F8J  CAQ  CAS  single    1.516  0.020  1.516
 F8J  CBE  CAN  aromatic  1.366  0.020  1.366
 F8J  CBE  CBH  aromatic  1.433  0.020  1.433
 F8J  CAN  N    aromatic  1.369  0.020  1.369
 F8J  CBH  CAK  aromatic  1.398  0.020  1.398
 F8J  CBH  CBI  aromatic  1.411  0.020  1.411
 F8J  CAI  CBF  aromatic  1.394  0.020  1.394
 F8J  CAI  CAF  aromatic  1.382  0.020  1.382
 F8J  CAK  CAH  aromatic  1.381  0.020  1.381
 F8J  NAZ  CBF  aromatic  1.364  0.020  1.364
 F8J  NAZ  CAL  aromatic  1.367  0.020  1.367
 F8J  N    CBI  aromatic  1.367  0.020  1.367
 F8J  N    CA   single    1.433  0.020  1.433
 F8J  CBF  CBG  aromatic  1.413  0.020  1.413
 F8J  CAF  CAG  aromatic  1.405  0.020  1.405
 F8J  CBI  CAM  aromatic  1.390  0.020  1.390
 F8J  CA   C    single    1.528  0.020  1.528
 F8J  CAL  CBD  aromatic  1.366  0.020  1.366
 F8J  CAH  CBC  aromatic  1.407  0.020  1.407
 F8J  CBG  CBD  aromatic  1.434  0.020  1.434
 F8J  CBG  CAJ  aromatic  1.400  0.020  1.400
 F8J  CAG  CAJ  aromatic  1.381  0.020  1.381
 F8J  CAM  CBC  aromatic  1.383  0.020  1.383
 F8J  C    O    double    1.221  0.020  1.221
 F8J  C    NAY  single    1.336  0.020  1.336
 F8J  CBD  CAP  single    1.492  0.020  1.492
 F8J  CBC  NAX  single    1.409  0.020  1.409
 F8J  NAY  CBJ  single    1.455  0.020  1.455
 F8J  NAX  CBB  single    1.354  0.020  1.354
 F8J  CAP  CAO  single    1.527  0.020  1.527
 F8J  CAA  CBJ  single    1.524  0.020  1.524
 F8J  NAW  CBB  single    1.337  0.020  1.337
 F8J  NAW  CAO  single    1.446  0.020  1.446
 F8J  CBJ  CAB  single    1.521  0.020  1.521
 F8J  CBB  SAE  double    1.681  0.020  1.681
 F8J  CA   H1   single    0.970  0.020  1.090
 F8J  CA   H2   single    0.970  0.020  1.090
 F8J  CAA  H3   single    0.970  0.020  1.090
 F8J  CAA  H4   single    0.970  0.020  1.090
 F8J  CAA  H5   single    0.970  0.020  1.090
 F8J  CAB  H6   single    0.970  0.020  1.090
 F8J  CAB  H7   single    0.970  0.020  1.090
 F8J  CAB  H8   single    0.970  0.020  1.090
 F8J  CAC  H9   single    0.970  0.020  1.090
 F8J  CAC  H10  single    0.970  0.020  1.090
 F8J  CAC  H11  single    0.970  0.020  1.090
 F8J  CAF  H12  single    0.930  0.020  1.080
 F8J  CAG  H13  single    0.930  0.020  1.080
 F8J  CAH  H14  single    0.930  0.020  1.080
 F8J  CAI  H15  single    0.930  0.020  1.080
 F8J  CAJ  H16  single    0.930  0.020  1.080
 F8J  CAK  H17  single    0.930  0.020  1.080
 F8J  CAL  H18  single    0.930  0.020  1.080
 F8J  CAM  H19  single    0.930  0.020  1.080
 F8J  CAN  H20  single    0.930  0.020  1.080
 F8J  CAO  H21  single    0.970  0.020  1.090
 F8J  CAO  H22  single    0.970  0.020  1.090
 F8J  CAP  H23  single    0.970  0.020  1.090
 F8J  CAP  H24  single    0.970  0.020  1.090
 F8J  CAQ  H25  single    0.970  0.020  1.090
 F8J  CAQ  H26  single    0.970  0.020  1.090
 F8J  CAR  H27  single    0.970  0.020  1.090
 F8J  CAR  H28  single    0.970  0.020  1.090
 F8J  CAS  H29  single    0.970  0.020  1.090
 F8J  CAS  H30  single    0.970  0.020  1.090
 F8J  CAT  H31  single    0.970  0.020  1.090
 F8J  CAT  H32  single    0.970  0.020  1.090
 F8J  CAV  H33  single    0.970  0.020  1.090
 F8J  CAV  H34  single    0.970  0.020  1.090
 F8J  CBJ  H35  single    0.970  0.020  1.090
 F8J  NAW  H36  single    0.860  0.020  1.020
 F8J  NAX  H37  single    0.860  0.020  1.020
 F8J  NAY  H38  single    0.860  0.020  1.020
 F8J  NAZ  H39  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
 F8J  CBI  N    CAN  108.65  3.000
 F8J  CBI  N    CA   124.50  3.000
 F8J  CAN  N    CA   126.52  3.000
 F8J  H2   CA   H1   106.56  3.000
 F8J  H2   CA   C    111.90  3.000
 F8J  H1   CA   C    108.47  3.000
 F8J  H2   CA   N    110.16  3.000
 F8J  H1   CA   N    108.70  3.000
 F8J  C    CA   N    110.89  3.000
 F8J  NAY  C    O    124.56  3.000
 F8J  NAY  C    CA   114.65  3.000
 F8J  O    C    CA   120.79  3.000
 F8J  H5   CAA  H4   108.01  3.000
 F8J  H5   CAA  H3   107.90  3.000
 F8J  H4   CAA  H3   108.30  3.000
 F8J  H5   CAA  CBJ  110.38  3.000
 F8J  H4   CAA  CBJ  110.88  3.000
 F8J  H3   CAA  CBJ  111.25  3.000
 F8J  H8   CAB  H7   108.18  3.000
 F8J  H8   CAB  H6   107.61  3.000
 F8J  H7   CAB  H6   108.61  3.000
 F8J  H8   CAB  CBJ  110.22  3.000
 F8J  H7   CAB  CBJ  110.90  3.000
 F8J  H6   CAB  CBJ  111.21  3.000
 F8J  H12  CAF  CAI  119.31  3.000
 F8J  H12  CAF  CAG  119.36  3.000
 F8J  CAI  CAF  CAG  121.33  3.000
 F8J  H13  CAG  CAJ  119.79  3.000
 F8J  H13  CAG  CAF  119.21  3.000
 F8J  CAJ  CAG  CAF  121.00  3.000
 F8J  H14  CAH  CBC  118.97  3.000
 F8J  H14  CAH  CAK  119.78  3.000
 F8J  CBC  CAH  CAK  121.24  3.000
 F8J  H15  CAI  CBF  121.37  3.000
 F8J  H15  CAI  CAF  121.16  3.000
 F8J  CBF  CAI  CAF  117.48  3.000
 F8J  H16  CAJ  CBG  120.71  3.000
 F8J  H16  CAJ  CAG  120.29  3.000
 F8J  CBG  CAJ  CAG  118.99  3.000
 F8J  H17  CAK  CBH  121.00  3.000
 F8J  H17  CAK  CAH  119.81  3.000
 F8J  CBH  CAK  CAH  119.18  3.000
 F8J  H18  CAL  NAZ  120.55  3.000
 F8J  H18  CAL  CBD  129.24  3.000
 F8J  NAZ  CAL  CBD  110.21  3.000
 F8J  H19  CAM  CBI  122.15  3.000
 F8J  H19  CAM  CBC  120.62  3.000
 F8J  CBI  CAM  CBC  117.23  3.000
 F8J  H20  CAN  CBE  129.26  3.000
 F8J  H20  CAN  N    120.12  3.000
 F8J  CBE  CAN  N    110.62  3.000
 F8J  H22  CAO  H21  106.92  3.000
 F8J  H22  CAO  NAW  110.70  3.000
 F8J  H21  CAO  NAW  108.74  3.000
 F8J  H22  CAO  CAP  109.79  3.000
 F8J  H21  CAO  CAP  110.50  3.000
 F8J  NAW  CAO  CAP  110.14  3.000
 F8J  H24  CAP  H23  106.65  3.000
 F8J  H24  CAP  CBD  109.67  3.000
 F8J  H23  CAP  CBD  110.24  3.000
 F8J  H24  CAP  CAO  109.64  3.000
 F8J  H23  CAP  CAO  109.08  3.000
 F8J  CBD  CAP  CAO  111.44  3.000
 F8J  H26  CAQ  H25  107.01  3.000
 F8J  H26  CAQ  NBK  111.65  3.000
 F8J  H25  CAQ  NBK  109.10  3.000
 F8J  H26  CAQ  CAS  109.05  3.000
 F8J  H25  CAQ  CAS  109.01  3.000
 F8J  NBK  CAQ  CAS  110.91  3.000
 F8J  H28  CAR  H27  106.97  3.000
 F8J  H28  CAR  NBK  109.16  3.000
 F8J  H27  CAR  NBK  111.59  3.000
 F8J  H28  CAR  CAT  109.18  3.000
 F8J  H27  CAR  CAT  109.22  3.000
 F8J  NBK  CAR  CAT  110.63  3.000
 F8J  H30  CAS  H29  107.00  3.000
 F8J  H30  CAS  NBL  111.40  3.000
 F8J  H29  CAS  NBL  109.37  3.000
 F8J  H30  CAS  CAQ  109.37  3.000
 F8J  H29  CAS  CAQ  108.96  3.000
 F8J  NBL  CAS  CAQ  110.64  3.000
 F8J  H32  CAT  H31  107.05  3.000
 F8J  H32  CAT  NBL  109.02  3.000
 F8J  H31  CAT  NBL  111.90  3.000
 F8J  H32  CAT  CAR  109.07  3.000
 F8J  H31  CAT  CAR  109.13  3.000
 F8J  NBL  CAT  CAR  110.58  3.000
 F8J  H34  CAV  H33  105.93  3.000
 F8J  H34  CAV  NBL  111.33  3.000
 F8J  H33  CAV  NBL  107.32  3.000
 F8J  H34  CAV  CBE  109.32  3.000
 F8J  H33  CAV  CBE  109.56  3.000
 F8J  NBL  CAV  CBE  113.10  3.000
 F8J  NAX  CBC  CAM  121.00  3.000
 F8J  NAX  CBC  CAH  118.04  3.000
 F8J  CAM  CBC  CAH  120.91  3.000
 F8J  CBG  CBD  CAP  126.69  3.000
 F8J  CAP  CBD  CAL  127.25  3.000
 F8J  CBG  CBD  CAL  106.04  3.000
 F8J  CBH  CBE  CAV  127.72  3.000
 F8J  CBH  CBE  CAN  105.94  3.000
 F8J  CAV  CBE  CAN  126.33  3.000
 F8J  NAZ  CBF  CBG  107.31  3.000
 F8J  CBG  CBF  CAI  122.14  3.000
 F8J  NAZ  CBF  CAI  130.56  3.000
 F8J  CBF  CBG  CBD  107.12  3.000
 F8J  CBD  CBG  CAJ  133.82  3.000
 F8J  CBF  CBG  CAJ  119.06  3.000
 F8J  CBI  CBH  CBE  107.05  3.000
 F8J  CBI  CBH  CAK  118.38  3.000
 F8J  CBE  CBH  CAK  134.58  3.000
 F8J  CBH  CBI  CAM  123.03  3.000
 F8J  CAM  CBI  N    129.24  3.000
 F8J  CBH  CBI  N    107.73  3.000
 F8J  H36  NAW  CBB  118.22  3.000
 F8J  H36  NAW  CAO  116.33  3.000
 F8J  CBB  NAW  CAO  125.10  3.000
 F8J  H37  NAX  CBC  115.31  3.000
 F8J  H37  NAX  CBB  117.05  3.000
 F8J  CBC  NAX  CBB  127.32  3.000
 F8J  H38  NAY  CBJ  117.51  3.000
 F8J  H38  NAY  C    118.54  3.000
 F8J  CBJ  NAY  C    123.94  3.000
 F8J  H39  NAZ  CBF  125.74  3.000
 F8J  H39  NAZ  CAL  124.93  3.000
 F8J  CBF  NAZ  CAL  109.32  3.000
 F8J  CAR  NBK  CAQ  110.19  3.000
 F8J  CAQ  NBK  CAC  111.72  3.000
 F8J  CAR  NBK  CAC  111.73  3.000
 F8J  CAV  NBL  CAT  111.17  3.000
 F8J  CAV  NBL  CAS  112.41  3.000
 F8J  CAT  NBL  CAS  110.11  3.000
 F8J  H11  CAC  H10  107.69  3.000
 F8J  H11  CAC  H9   107.69  3.000
 F8J  H10  CAC  H9   107.84  3.000
 F8J  H11  CAC  NBK  113.20  3.000
 F8J  H10  CAC  NBK  110.12  3.000
 F8J  H9   CAC  NBK  110.11  3.000
 F8J  SAE  CBB  NAX  123.60  3.000
 F8J  SAE  CBB  NAW  122.12  3.000
 F8J  NAX  CBB  NAW  114.28  3.000
 F8J  H35  CBJ  NAY  106.88  3.000
 F8J  H35  CBJ  CAB  108.55  3.000
 F8J  NAY  CBJ  CAB  109.02  3.000
 F8J  H35  CBJ  CAA  108.92  3.000
 F8J  CAB  CBJ  CAA  112.02  3.000
 F8J  NAY  CBJ  CAA  111.29  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
 F8J  CONST_01  CBH  CBE  CAN  N       0.00   0.0  0
 F8J  CONST_02  CBE  CBH  CBI  N       0.00   0.0  0
 F8J  CONST_03  CAK  CBH  CBI  N     180.00   0.0  0
 F8J  CONST_04  CBC  CAM  CBI  N     180.00   0.0  0
 F8J  CONST_05  NAZ  CBF  CAI  CAF   180.00   0.0  0
 F8J  CONST_06  CBG  CBF  CAI  CAF     0.00   0.0  0
 F8J  CONST_07  CBG  CAJ  CAG  CAF     0.00   0.0  0
 F8J  CONST_08  CBF  CAI  CAF  CAG     0.00   0.0  0
 F8J  CONST_09  CBF  CBG  CAJ  CAG     0.00   0.0  0
 F8J  CONST_10  CBD  CBG  CAJ  CAG   180.00   0.0  0
 F8J  CONST_11  CBE  CBH  CAK  CAH   180.00   0.0  0
 F8J  CONST_12  CBI  CBH  CAK  CAH     0.00   0.0  0
 F8J  CONST_13  CBI  CAM  CBC  CAH     0.00   0.0  0
 F8J  CONST_14  CAL  NAZ  CBF  CAI   180.00   0.0  0
 F8J  CONST_15  CBD  CBG  CBF  CAI   180.00   0.0  0
 F8J  CONST_16  CAJ  CBG  CBF  CAI     0.00   0.0  0
 F8J  CONST_17  CAJ  CAG  CAF  CAI     0.00   0.0  0
 F8J  CONST_18  NAZ  CBF  CBG  CAJ   180.00   0.0  0
 F8J  CONST_19  CAL  CBD  CBG  CAJ   180.00   0.0  0
 F8J  CONST_20  CAN  CBE  CBH  CAK   180.00   0.0  0
 F8J  CONST_21  CAM  CBI  CBH  CAK     0.00   0.0  0
 F8J  CONST_22  CAM  CBC  CAH  CAK     0.00   0.0  0
 F8J  CONST_23  CBG  CBF  NAZ  CAL     0.00   0.0  0
 F8J  CONST_24  CBF  CBG  CBD  CAL     0.00   0.0  0
 F8J  CONST_25  CBE  CBH  CBI  CAM   180.00   0.0  0
 F8J  CONST_26  CAN  N    CBI  CAM   180.00   0.0  0
 F8J  CONST_27  CBI  CBH  CBE  CAN     0.00   0.0  0
 F8J  CONST_28  CBH  CBI  N    CAN     0.00   0.0  0
 F8J  CONST_29  CBH  CAK  CAH  CBC     0.00   0.0  0
 F8J  CONST_30  CBH  CBI  CAM  CBC     0.00   0.0  0
 F8J  CONST_31  CBF  NAZ  CAL  CBD     0.00   0.0  0
 F8J  CONST_32  NAZ  CBF  CBG  CBD     0.00   0.0  0
 F8J  CONST_33  CBI  N    CAN  CBE     0.00   0.0  0
 F8J  CONST_34  NAZ  CAL  CBD  CBG     0.00   0.0  0
 F8J  CONST_35  CAV  CBE  CAN  N     180.00   0.0  0
 F8J  CONST_36  CBE  CAN  N    CA    180.00   0.0  0
 F8J  CONST_37  CBH  CBI  N    CA    180.00   0.0  0
 F8J  CONST_38  CAM  CBI  N    CA      0.00   0.0  0
 F8J  CONST_39  CAP  CBD  CBG  CAJ     0.00   0.0  0
 F8J  CONST_40  CAV  CBE  CBH  CAK     0.00   0.0  0
 F8J  CONST_41  NAX  CBC  CAH  CAK   180.00   0.0  0
 F8J  CONST_42  NAZ  CAL  CBD  CAP   180.00   0.0  0
 F8J  CONST_43  CBF  CBG  CBD  CAP   180.00   0.0  0
 F8J  CONST_44  CBI  CBH  CBE  CAV   180.00   0.0  0
 F8J  CONST_45  NAX  CBC  CAM  CBI   180.00   0.0  0
 F8J  CONST_46  H19  CAM  CBI  N       0.00   0.0  0
 F8J  CONST_47  H16  CAJ  CAG  CAF   180.00   0.0  0
 F8J  CONST_48  H15  CAI  CAF  CAG   180.00   0.0  0
 F8J  CONST_49  H39  NAZ  CBF  CAI     0.00   0.0  0
 F8J  CONST_50  H13  CAG  CAF  CAI   180.00   0.0  0
 F8J  CONST_51  H12  CAF  CAG  CAJ   180.00   0.0  0
 F8J  CONST_52  H14  CAH  CBC  CAM   180.00   0.0  0
 F8J  CONST_53  H17  CAK  CAH  CBC   180.00   0.0  0
 F8J  CONST_54  H18  CAL  NAZ  CBF   180.00   0.0  0
 F8J  CONST_55  H20  CAN  CBE  CBH   180.00   0.0  0
 F8J  CONST_59  NAW  CBB  NAX  CBC   180.00   0.0  0
 F8J  CONST_60  SAE  CBB  NAX  CBC     0.00   0.0  0
 F8J  CONST_61  CBJ  NAY  C    CA    180.00   0.0  0
 F8J  CONST_62  CBJ  NAY  C    O       0.00   0.0  0
 F8J  CONST_63  NAX  CBB  NAW  CAO   180.00   0.0  0
 F8J  CONST_64  SAE  CBB  NAW  CAO     0.00   0.0  0
 F8J  CONST_65  H38  NAY  C    CA      0.00   0.0  0
 F8J  CONST_66  H36  NAW  CBB  NAX     0.00   0.0  0
 F8J  Var_01    CAT  CAR  NBK  CAQ    57.20  30.0  1
 F8J  Var_02    CAT  NBL  CAS  CAQ   -57.25  30.0  1
 F8J  Var_03    CAS  NBL  CAT  CAR    57.64  30.0  1
 F8J  Var_04    CAS  CAQ  NBK  CAR   -56.93  30.0  1
 F8J  Var_05    NBL  CAT  CAR  NBK   -57.91  30.0  1
 F8J  Var_06    NBL  CAS  CAQ  NBK    57.23  30.0  1
 F8J  Var_07    NBL  CAV  CBE  CAN   -73.79  30.0  2
 F8J  Var_08    CBE  CAV  NBL  CAS   -64.63  30.0  3
 F8J  Var_09    CAN  N    CA   C    -104.16  30.0  2
 F8J  Var_10    CAO  CAP  CBD  CAL  -104.03  30.0  2
 F8J  Var_11    H9   CAC  NBK  CAQ  -177.53  30.0  3
 F8J  Var_12    O    C    CA   N      40.68  30.0  3
 F8J  Var_13    NAW  CAO  CAP  CBD  -178.01  30.0  3
 F8J  Var_14    CAA  CBJ  NAY  C      85.89  30.0  3
 F8J  Var_15    CBB  NAW  CAO  CAP   163.22  30.0  2
 F8J  Var_16    H6   CAB  CBJ  CAA    61.59  30.0  3
 F8J  Var_17    H3   CAA  CBJ  CAB  -179.91  30.0  3

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
 F8J  plan-1  N    0.020
 F8J  plan-1  CA   0.020
 F8J  plan-1  CAH  0.020
 F8J  plan-1  CAK  0.020
 F8J  plan-1  CAM  0.020
 F8J  plan-1  CAN  0.020
 F8J  plan-1  CAV  0.020
 F8J  plan-1  CBC  0.020
 F8J  plan-1  CBE  0.020
 F8J  plan-1  CBH  0.020
 F8J  plan-1  CBI  0.020
 F8J  plan-1  NAX  0.020
 F8J  plan-1  H14  0.020
 F8J  plan-1  H17  0.020
 F8J  plan-1  H19  0.020
 F8J  plan-1  H20  0.020
 F8J  plan-2  CAF  0.020
 F8J  plan-2  CAG  0.020
 F8J  plan-2  CAI  0.020
 F8J  plan-2  CAJ  0.020
 F8J  plan-2  CAL  0.020
 F8J  plan-2  CAP  0.020
 F8J  plan-2  CBD  0.020
 F8J  plan-2  CBF  0.020
 F8J  plan-2  CBG  0.020
 F8J  plan-2  NAZ  0.020
 F8J  plan-2  H13  0.020
 F8J  plan-2  H15  0.020
 F8J  plan-2  H16  0.020
 F8J  plan-2  H18  0.020
 F8J  plan-2  H39  0.020
 F8J  plan-2  H12  0.020
 F8J  plan-3  CAO  0.020
 F8J  plan-3  CBC  0.020
 F8J  plan-3  NAW  0.020
 F8J  plan-3  NAX  0.020
 F8J  plan-3  SAE  0.020
 F8J  plan-3  H36  0.020
 F8J  plan-3  H37  0.020
 F8J  plan-3  CBB  0.020
 F8J  plan-4  CA   0.020
 F8J  plan-4  C    0.020
 F8J  plan-4  O    0.020
 F8J  plan-4  NAY  0.020
 F8J  plan-4  H38  0.020
 F8J  plan-4  CBJ  0.020

