# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:42:01 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O
#
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
 H6H  H6H  ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide  ligand  81  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H6H
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
 H6H  CAP  C  CR16  0  -0.384   -7.3066  -0.9810  -0.8332
 H6H  CBK  C  CR66  0   0.139   -8.6035  -0.4409  -0.6671
 H6H  CAN  C  CR16  0  -0.316   -9.4082  -0.0721  -1.7712
 H6H  CAK  C  CR16  0  -0.258  -10.6580   0.4521  -1.5804
 H6H  CAJ  C  CR16  0  -0.260  -11.1640   0.6322  -0.2754
 H6H  CAM  C  CR16  0  -0.310  -10.4091   0.2818   0.8110
 H6H  CBJ  C  CR66  0   0.096   -9.1137  -0.2611   0.6442
 H6H  CAO  C  CR16  0  -0.298   -8.3043  -0.6331   1.7432
 H6H  CAL  C  CR16  0  -0.298   -7.0548  -1.1509   1.5469
 H6H  CBI  C  CR6   0   0.127   -6.5336  -1.3337   0.2425
 H6H  CAV  C  CH2   0  -0.556   -5.1380  -1.8588   0.0629
 H6H  CAT  C  CH2   0  -0.221   -4.1122  -0.7417   0.2367
 H6H  NBB  N  NH1   0  -0.670   -2.7766  -1.2672   0.0831
 H6H  CBE  C  CR6   0   0.574   -1.6641  -0.5053   0.1960
 H6H  NBA  N  N     0  -0.534   -0.4980  -1.1475   0.2157
 H6H  NAZ  N  N     0  -0.537   -1.8559   0.8154   0.2613
 H6H  CBH  C  CR6   0   0.500   -0.8092   1.6330   0.3603
 H6H  NBN  N  NT    0  -0.474   -1.0761   2.9493   0.4008
 H6H  CAB  C  CH3   0  -0.508   -2.4587   3.3861   0.3414
 H6H  CAA  C  CH3   0  -0.543   -0.0167   3.9328   0.4415
 H6H  CBL  C  CR56  0  -0.083    0.4980   1.0778   0.4116
 H6H  CAI  C  CR15  0  -0.438    1.8504   1.5154   0.5096
 H6H  CBM  C  CR56  0   0.504    0.5400  -0.3262   0.3326
 H6H  NBP  N  NR5   0  -0.570    1.8340  -0.7265   0.3987
 H6H  CAX  C  CH2   0  -0.305    2.2791  -2.0928   0.2194
 H6H  CAU  C  CH2   0  -0.598    2.9852  -2.2812  -1.1187
 H6H  CBC  C  C     0   0.538    3.4688  -3.7049  -1.3008
 H6H  OAF  O  O     0  -0.494    2.9053  -4.6509  -0.7686
 H6H  NAC  N  NH2   0  -0.804    4.5421  -3.8430  -2.0913
 H6H  CBG  C  CR5   0   0.211    2.6384   0.4007   0.4892
 H6H  CBF  C  C     0   0.499    4.0903   0.2913   0.7429
 H6H  OAH  O  O     0  -0.487    4.5096  -0.5067   1.5745
 H6H  N    N  NT    0  -0.438    4.9183   1.1084   0.0547
 H6H  CA   C  CH2   0  -0.463    4.5461   1.8703  -1.1057
 H6H  C    C  C     0   0.524    4.4045   3.3610  -0.8135
 H6H  O    O  O     0  -0.484    4.4357   3.8052   0.3227
 H6H  NAD  N  NH2   0  -0.797    4.2302   4.1139  -1.9055
 H6H  CAW  C  CH2   0  -0.310    6.3355   1.1123   0.3894
 H6H  CAS  C  CH2   0  -0.430    7.1242   0.0260  -0.3315
 H6H  CAR  C  CH2   0  -0.432    8.6131   0.1110  -0.0225
 H6H  CAQ  C  CH2   0  -0.270    9.4136  -0.9809  -0.7150
 H6H  NAE  N  NH2   0  -0.801   10.8332  -0.8563  -0.4160
 H6H  H1   H  HCR6  0   0.247   -6.9257  -1.1171  -1.8398
 H6H  H2   H  HCR6  0   0.254   -9.0201  -0.2109  -2.7732
 H6H  H3   H  HCR6  0   0.257  -11.2642   0.7309  -2.4327
 H6H  H4   H  HCR6  0   0.257  -12.1527   1.0502  -0.1370
 H6H  H5   H  HCR6  0   0.254  -10.7955   0.4199   1.8138
 H6H  H6   H  HCR6  0   0.254   -8.6880  -0.5019   2.7479
 H6H  H7   H  HCR6  0   0.251   -6.4501  -1.4314   2.4015
 H6H  H8   H  HCH2  0   0.253   -4.9428  -2.6492   0.7936
 H6H  H9   H  HCH2  0   0.256   -5.0280  -2.3021  -0.9295
 H6H  H10  H  HCH2  0   0.234   -4.2935   0.0359  -0.5081
 H6H  H11  H  HCH2  0   0.223   -4.2433  -0.2702   1.2174
 H6H  H12  H  HNH1  0   0.386   -2.6419  -2.2590   0.1942
 H6H  H13  H  HCH3  0   0.242   -3.0525   2.9397   1.1383
 H6H  H14  H  HCH3  0   0.240   -2.4895   4.4662   0.4532
 H6H  H15  H  HCH3  0   0.237   -2.9279   3.1217  -0.6074
 H6H  H16  H  HCH3  0   0.241    0.6695   3.8251  -0.4003
 H6H  H17  H  HCH3  0   0.270   -0.4521   4.9254   0.3806
 H6H  H18  H  HCH3  0   0.246    0.5559   3.8830   1.3698
 H6H  H19  H  HCR5  0   0.266    2.2172   2.5174   0.6443
 H6H  H20  H  HCH2  0   0.268    2.9323  -2.3705   1.0440
 H6H  H21  H  HCH2  0   0.273    1.3968  -2.7254   0.2709
 H6H  H22  H  HCH2  0   0.291    2.2913  -2.0527  -1.9338
 H6H  H23  H  HCH2  0   0.255    3.8198  -1.5835  -1.2228
 H6H  H24  H  HNH2  0   0.405    4.9840  -3.0565  -2.5344
 H6H  H25  H  HNH2  0   0.401    4.9052  -4.7578  -2.3049
 H6H  H26  H  HCH2  0   0.299    5.3022   1.7290  -1.8840
 H6H  H27  H  HCH2  0   0.310    3.6095   1.5050  -1.5282
 H6H  H28  H  HNH2  0   0.412    4.2231   3.7190  -2.8309
 H6H  H29  H  HNH2  0   0.406    4.1062   5.1100  -1.8259
 H6H  H30  H  HCH2  0   0.248    6.7329   2.0954   0.1300
 H6H  H31  H  HCH2  0   0.254    6.4475   1.0062   1.4682
 H6H  H32  H  HCH2  0   0.228    6.7403  -0.9542  -0.0372
 H6H  H33  H  HCH2  0   0.222    6.9709   0.1140  -1.4123
 H6H  H34  H  HCH2  0   0.218    9.0033   1.0874  -0.3262
 H6H  H35  H  HCH2  0   0.217    8.7644   0.0381   1.0604
 H6H  H36  H  HCH2  0   0.188    8.9915  -1.9584  -0.4391
 H6H  H37  H  HCH2  0   0.212    9.2820  -0.8872  -1.7966
 H6H  H38  H  HNH2  0   0.337   10.9824  -1.0469   0.5677
 H6H  H39  H  HNH2  0   0.345   11.3449  -1.5772  -0.9086

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
 H6H  CAK  CAN  aromatic  1.369  0.020  1.369
 H6H  CAK  CAJ  aromatic  1.411  0.020  1.411
 H6H  CAN  CBK  aromatic  1.415  0.020  1.415
 H6H  CAJ  CAM  aromatic  1.369  0.020  1.369
 H6H  CBK  CAP  aromatic  1.415  0.020  1.415
 H6H  CBK  CBJ  aromatic  1.418  0.020  1.418
 H6H  CAT  NBB  single    1.443  0.020  1.443
 H6H  CAT  CAV  single    1.527  0.020  1.527
 H6H  CAP  CBI  aromatic  1.371  0.020  1.371
 H6H  CAM  CBJ  aromatic  1.414  0.020  1.414
 H6H  NBB  CBE  single    1.353  0.020  1.353
 H6H  CBJ  CAO  aromatic  1.415  0.020  1.415
 H6H  CBI  CAV  single    1.502  0.020  1.502
 H6H  CBI  CAL  aromatic  1.416  0.020  1.416
 H6H  CAO  CAL  aromatic  1.367  0.020  1.367
 H6H  CBE  NBA  aromatic  1.331  0.020  1.331
 H6H  CBE  NAZ  aromatic  1.336  0.020  1.336
 H6H  NBA  CBM  aromatic  1.329  0.020  1.329
 H6H  CAU  CBC  single    1.515  0.020  1.515
 H6H  CAU  CAX  single    1.525  0.020  1.525
 H6H  NAZ  CBH  aromatic  1.332  0.020  1.332
 H6H  CBC  NAC  single    1.340  0.020  1.340
 H6H  CBC  OAF  double    1.223  0.020  1.223
 H6H  CBM  NBP  aromatic  1.356  0.020  1.356
 H6H  CBM  CBL  aromatic  1.407  0.020  1.407
 H6H  CAX  NBP  single    1.448  0.020  1.448
 H6H  CBH  CBL  aromatic  1.421  0.020  1.421
 H6H  CBH  NBN  single    1.344  0.020  1.344
 H6H  CAA  NBN  single    1.446  0.020  1.446
 H6H  NBP  CBG  aromatic  1.388  0.020  1.388
 H6H  CBL  CAI  aromatic  1.425  0.020  1.425
 H6H  NBN  CAB  single    1.451  0.020  1.451
 H6H  CBG  CAI  aromatic  1.365  0.020  1.365
 H6H  CBG  CBF  single    1.478  0.020  1.478
 H6H  CBF  OAH  double    1.226  0.020  1.226
 H6H  CBF  N    single    1.352  0.020  1.352
 H6H  CAW  N    single    1.456  0.020  1.456
 H6H  CAW  CAS  single    1.524  0.020  1.524
 H6H  N    CA   single    1.437  0.020  1.437
 H6H  CAR  CAS  single    1.523  0.020  1.523
 H6H  CAR  CAQ  single    1.521  0.020  1.521
 H6H  CA   C    single    1.526  0.020  1.526
 H6H  NAD  C    single    1.338  0.020  1.338
 H6H  NAE  CAQ  single    1.456  0.020  1.456
 H6H  C    O    double    1.220  0.020  1.220
 H6H  CAP  H1   single    0.930  0.020  1.080
 H6H  CAN  H2   single    0.930  0.020  1.080
 H6H  CAK  H3   single    0.930  0.020  1.080
 H6H  CAJ  H4   single    0.930  0.020  1.080
 H6H  CAM  H5   single    0.930  0.020  1.080
 H6H  CAO  H6   single    0.930  0.020  1.080
 H6H  CAL  H7   single    0.930  0.020  1.080
 H6H  CAV  H8   single    0.970  0.020  1.090
 H6H  CAV  H9   single    0.970  0.020  1.090
 H6H  CAT  H10  single    0.970  0.020  1.090
 H6H  CAT  H11  single    0.970  0.020  1.090
 H6H  NBB  H12  single    0.890  0.020  1.040
 H6H  CAB  H13  single    0.970  0.020  1.090
 H6H  CAB  H14  single    0.970  0.020  1.090
 H6H  CAB  H15  single    0.970  0.020  1.090
 H6H  CAA  H16  single    0.970  0.020  1.090
 H6H  CAA  H17  single    0.970  0.020  1.090
 H6H  CAA  H18  single    0.970  0.020  1.090
 H6H  CAI  H19  single    0.930  0.020  1.080
 H6H  CAX  H20  single    0.970  0.020  1.090
 H6H  CAX  H21  single    0.970  0.020  1.090
 H6H  CAU  H22  single    0.970  0.020  1.090
 H6H  CAU  H23  single    0.970  0.020  1.090
 H6H  NAC  H24  single    0.860  0.020  1.020
 H6H  NAC  H25  single    0.860  0.020  1.020
 H6H  CA   H26  single    0.970  0.020  1.090
 H6H  CA   H27  single    0.970  0.020  1.090
 H6H  NAD  H28  single    0.860  0.020  1.020
 H6H  NAD  H29  single    0.860  0.020  1.020
 H6H  CAW  H30  single    0.970  0.020  1.090
 H6H  CAW  H31  single    0.970  0.020  1.090
 H6H  CAS  H32  single    0.970  0.020  1.090
 H6H  CAS  H33  single    0.970  0.020  1.090
 H6H  CAR  H34  single    0.970  0.020  1.090
 H6H  CAR  H35  single    0.970  0.020  1.090
 H6H  CAQ  H36  single    0.970  0.020  1.090
 H6H  CAQ  H37  single    0.970  0.020  1.090
 H6H  NAE  H38  single    0.890  0.020  1.040
 H6H  NAE  H39  single    0.890  0.020  1.040

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
 H6H  H1   CAP  CBI  119.86  3.000
 H6H  H1   CAP  CBK  118.60  3.000
 H6H  CBI  CAP  CBK  121.54  3.000
 H6H  CBJ  CBK  CAN  118.93  3.000
 H6H  CBJ  CBK  CAP  119.12  3.000
 H6H  CAN  CBK  CAP  121.95  3.000
 H6H  H2   CAN  CAK  120.33  3.000
 H6H  H2   CAN  CBK  118.98  3.000
 H6H  CAK  CAN  CBK  120.68  3.000
 H6H  H3   CAK  CAJ  119.63  3.000
 H6H  H3   CAK  CAN  120.02  3.000
 H6H  CAJ  CAK  CAN  120.35  3.000
 H6H  H4   CAJ  CAM  120.08  3.000
 H6H  H4   CAJ  CAK  119.68  3.000
 H6H  CAM  CAJ  CAK  120.24  3.000
 H6H  H5   CAM  CBJ  118.99  3.000
 H6H  H5   CAM  CAJ  120.35  3.000
 H6H  CBJ  CAM  CAJ  120.65  3.000
 H6H  CAO  CBJ  CAM  122.23  3.000
 H6H  CAO  CBJ  CBK  118.62  3.000
 H6H  CAM  CBJ  CBK  119.15  3.000
 H6H  H6   CAO  CAL  120.19  3.000
 H6H  H6   CAO  CBJ  119.07  3.000
 H6H  CAL  CAO  CBJ  120.74  3.000
 H6H  H7   CAL  CBI  119.17  3.000
 H6H  H7   CAL  CAO  119.66  3.000
 H6H  CBI  CAL  CAO  121.17  3.000
 H6H  CAV  CBI  CAL  119.81  3.000
 H6H  CAL  CBI  CAP  118.81  3.000
 H6H  CAV  CBI  CAP  121.34  3.000
 H6H  H9   CAV  H8   107.19  3.000
 H6H  H9   CAV  CAT  109.43  3.000
 H6H  H8   CAV  CAT  109.43  3.000
 H6H  H9   CAV  CBI  110.13  3.000
 H6H  H8   CAV  CBI  109.79  3.000
 H6H  CAT  CAV  CBI  110.79  3.000
 H6H  H11  CAT  H10  106.50  3.000
 H6H  H11  CAT  NBB  111.25  3.000
 H6H  H10  CAT  NBB  109.90  3.000
 H6H  H11  CAT  CAV  109.65  3.000
 H6H  H10  CAT  CAV  109.38  3.000
 H6H  NBB  CAT  CAV  110.08  3.000
 H6H  H12  NBB  CBE  115.81  3.000
 H6H  H12  NBB  CAT  118.07  3.000
 H6H  CBE  NBB  CAT  123.16  3.000
 H6H  NAZ  CBE  NBA  127.00  3.000
 H6H  NAZ  CBE  NBB  116.27  3.000
 H6H  NBA  CBE  NBB  116.73  3.000
 H6H  CBM  NBA  CBE  112.79  3.000
 H6H  CBH  NAZ  CBE  119.84  3.000
 H6H  CBL  CBH  NBN  124.35  3.000
 H6H  NBN  CBH  NAZ  116.59  3.000
 H6H  CBL  CBH  NAZ  119.06  3.000
 H6H  CAA  NBN  CAB  119.64  3.000
 H6H  CAB  NBN  CBH  118.87  3.000
 H6H  CAA  NBN  CBH  121.43  3.000
 H6H  H15  CAB  H14  108.56  3.000
 H6H  H15  CAB  H13  107.60  3.000
 H6H  H14  CAB  H13  108.46  3.000
 H6H  H15  CAB  NBN  111.86  3.000
 H6H  H14  CAB  NBN  108.79  3.000
 H6H  H13  CAB  NBN  111.47  3.000
 H6H  H18  CAA  H17  107.44  3.000
 H6H  H18  CAA  H16  108.76  3.000
 H6H  H17  CAA  H16  107.40  3.000
 H6H  H18  CAA  NBN  112.16  3.000
 H6H  H17  CAA  NBN  109.05  3.000
 H6H  H16  CAA  NBN  111.83  3.000
 H6H  CBM  CBL  CAI  106.39  3.000
 H6H  CAI  CBL  CBH  139.08  3.000
 H6H  CBM  CBL  CBH  114.53  3.000
 H6H  H19  CAI  CBG  124.45  3.000
 H6H  H19  CAI  CBL  128.21  3.000
 H6H  CBG  CAI  CBL  107.22  3.000
 H6H  NBP  CBM  CBL  108.68  3.000
 H6H  CBL  CBM  NBA  126.76  3.000
 H6H  NBP  CBM  NBA  124.56  3.000
 H6H  CBG  NBP  CAX  126.61  3.000
 H6H  CBG  NBP  CBM  108.45  3.000
 H6H  CAX  NBP  CBM  124.45  3.000
 H6H  H21  CAX  H20  107.63  3.000
 H6H  H21  CAX  CAU  110.22  3.000
 H6H  H20  CAX  CAU  110.83  3.000
 H6H  H21  CAX  NBP  107.09  3.000
 H6H  H20  CAX  NBP  109.36  3.000
 H6H  CAU  CAX  NBP  111.57  3.000
 H6H  H23  CAU  H22  106.26  3.000
 H6H  H23  CAU  CBC  110.17  3.000
 H6H  H22  CAU  CBC  108.01  3.000
 H6H  H23  CAU  CAX  111.00  3.000
 H6H  H22  CAU  CAX  109.52  3.000
 H6H  CBC  CAU  CAX  111.68  3.000
 H6H  NAC  CBC  OAF  123.10  3.000
 H6H  OAF  CBC  CAU  121.85  3.000
 H6H  NAC  CBC  CAU  115.05  3.000
 H6H  H25  NAC  H24  117.31  3.000
 H6H  H25  NAC  CBC  120.49  3.000
 H6H  H24  NAC  CBC  122.11  3.000
 H6H  CBF  CBG  NBP  121.36  3.000
 H6H  CBF  CBG  CAI  128.67  3.000
 H6H  NBP  CBG  CAI  109.25  3.000
 H6H  N    CBF  OAH  121.95  3.000
 H6H  N    CBF  CBG  118.01  3.000
 H6H  OAH  CBF  CBG  120.02  3.000
 H6H  CAW  N    CA   115.86  3.000
 H6H  CA   N    CBF  124.96  3.000
 H6H  CAW  N    CBF  118.73  3.000
 H6H  H27  CA   H26  105.95  3.000
 H6H  H27  CA   C    108.78  3.000
 H6H  H26  CA   C    109.06  3.000
 H6H  H27  CA   N    110.95  3.000
 H6H  H26  CA   N    109.08  3.000
 H6H  C    CA   N    112.79  3.000
 H6H  NAD  C    O    123.96  3.000
 H6H  O    C    CA   122.11  3.000
 H6H  NAD  C    CA   113.93  3.000
 H6H  H29  NAD  H28  117.39  3.000
 H6H  H29  NAD  C    120.54  3.000
 H6H  H28  NAD  C    122.06  3.000
 H6H  H31  CAW  H30  106.59  3.000
 H6H  H31  CAW  CAS  110.23  3.000
 H6H  H30  CAW  CAS  109.95  3.000
 H6H  H31  CAW  N    109.10  3.000
 H6H  H30  CAW  N    107.58  3.000
 H6H  CAS  CAW  N    113.15  3.000
 H6H  H33  CAS  H32  106.78  3.000
 H6H  H33  CAS  CAR  109.43  3.000
 H6H  H32  CAS  CAR  109.81  3.000
 H6H  H33  CAS  CAW  109.70  3.000
 H6H  H32  CAS  CAW  109.27  3.000
 H6H  CAR  CAS  CAW  111.73  3.000
 H6H  H35  CAR  H34  106.52  3.000
 H6H  H35  CAR  CAQ  109.24  3.000
 H6H  H34  CAR  CAQ  109.05  3.000
 H6H  H35  CAR  CAS  109.38  3.000
 H6H  H34  CAR  CAS  110.01  3.000
 H6H  CAQ  CAR  CAS  112.47  3.000
 H6H  H37  CAQ  H36  106.14  3.000
 H6H  H37  CAQ  NAE  108.24  3.000
 H6H  H36  CAQ  NAE  113.50  3.000
 H6H  H37  CAQ  CAR  108.99  3.000
 H6H  H36  CAQ  CAR  108.78  3.000
 H6H  NAE  CAQ  CAR  110.99  3.000
 H6H  H39  NAE  H38  105.32  3.000
 H6H  H39  NAE  CAQ  109.39  3.000
 H6H  H38  NAE  CAQ  109.08  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
 H6H  CONST_01  CAK  CAN  CBK  CAP   180.00   0.0  0
 H6H  CONST_02  CAM  CBJ  CBK  CAP   180.00   0.0  0
 H6H  CONST_03  CAO  CBJ  CBK  CAP     0.00   0.0  0
 H6H  CONST_04  CAO  CAL  CBI  CAP     0.00   0.0  0
 H6H  CONST_05  CAJ  CAK  CAN  CBK     0.00   0.0  0
 H6H  CONST_06  CAL  CBI  CAP  CBK     0.00   0.0  0
 H6H  CONST_07  CAJ  CAM  CBJ  CBK     0.00   0.0  0
 H6H  CONST_08  CAL  CAO  CBJ  CBK     0.00   0.0  0
 H6H  CONST_09  CAM  CAJ  CAK  CAN     0.00   0.0  0
 H6H  CONST_10  CBI  CAP  CBK  CAN   180.00   0.0  0
 H6H  CONST_11  CAM  CBJ  CBK  CAN     0.00   0.0  0
 H6H  CONST_12  CAO  CBJ  CBK  CAN   180.00   0.0  0
 H6H  CONST_13  CBJ  CBK  CAN  CAK     0.00   0.0  0
 H6H  CONST_14  CBJ  CAM  CAJ  CAK     0.00   0.0  0
 H6H  CONST_15  CAO  CBJ  CAM  CAJ   180.00   0.0  0
 H6H  CONST_16  CAL  CAO  CBJ  CAM   180.00   0.0  0
 H6H  CONST_17  CBI  CAP  CBK  CBJ     0.00   0.0  0
 H6H  CONST_18  CBI  CAL  CAO  CBJ     0.00   0.0  0
 H6H  CONST_19  NBP  CBM  NBA  CBE   180.00   0.0  0
 H6H  CONST_20  CBL  CBM  NBA  CBE     0.00   0.0  0
 H6H  CONST_21  CBL  CBH  NAZ  CBE     0.00   0.0  0
 H6H  CONST_22  CBH  NAZ  CBE  NBA     0.00   0.0  0
 H6H  CONST_23  CBG  NBP  CBM  NBA   180.00   0.0  0
 H6H  CONST_24  CBH  CBL  CBM  NBA     0.00   0.0  0
 H6H  CONST_25  CAI  CBL  CBM  NBA   180.00   0.0  0
 H6H  CONST_26  CBM  NBA  CBE  NAZ     0.00   0.0  0
 H6H  CONST_27  CBM  CBL  CBH  NAZ     0.00   0.0  0
 H6H  CONST_28  CAI  CBL  CBH  NAZ   180.00   0.0  0
 H6H  CONST_29  NBP  CBM  CBL  CBH   180.00   0.0  0
 H6H  CONST_30  CBG  CAI  CBL  CBH   180.00   0.0  0
 H6H  CONST_31  CBG  NBP  CBM  CBL     0.00   0.0  0
 H6H  CONST_32  NBP  CBG  CAI  CBL     0.00   0.0  0
 H6H  CONST_33  NBP  CBM  CBL  CAI     0.00   0.0  0
 H6H  CONST_34  CBM  NBP  CBG  CAI     0.00   0.0  0
 H6H  CONST_35  CBG  CAI  CBL  CBM     0.00   0.0  0
 H6H  CONST_36  CAV  CBI  CAP  CBK   180.00   0.0  0
 H6H  CONST_37  CAV  CBI  CAL  CAO   180.00   0.0  0
 H6H  CONST_38  CBM  NBA  CBE  NBB   180.00   0.0  0
 H6H  CONST_39  CBH  NAZ  CBE  NBB   180.00   0.0  0
 H6H  CONST_40  NBN  CBH  NAZ  CBE   180.00   0.0  0
 H6H  CONST_41  CAX  NBP  CBM  NBA     0.00   0.0  0
 H6H  CONST_42  CBM  CBL  CBH  NBN   180.00   0.0  0
 H6H  CONST_43  CAI  CBL  CBH  NBN     0.00   0.0  0
 H6H  CONST_44  CAX  NBP  CBM  CBL   180.00   0.0  0
 H6H  CONST_45  CBF  CBG  CAI  CBL   180.00   0.0  0
 H6H  CONST_46  CAX  NBP  CBG  CAI   180.00   0.0  0
 H6H  CONST_47  CBF  CBG  NBP  CBM   180.00   0.0  0
 H6H  CONST_48  H2   CAN  CBK  CAP     0.00   0.0  0
 H6H  CONST_49  H7   CAL  CBI  CAP   180.00   0.0  0
 H6H  CONST_50  H3   CAK  CAN  CBK   180.00   0.0  0
 H6H  CONST_51  H5   CAM  CBJ  CBK   180.00   0.0  0
 H6H  CONST_52  H6   CAO  CBJ  CBK   180.00   0.0  0
 H6H  CONST_53  H4   CAJ  CAK  CAN   180.00   0.0  0
 H6H  CONST_54  H1   CAP  CBK  CAN     0.00   0.0  0
 H6H  CONST_55  H19  CAI  CBL  CBH     0.00   0.0  0
 H6H  CONST_56  NBA  CBE  NBB  CAT   180.00   0.0  0
 H6H  CONST_57  NAZ  CBE  NBB  CAT     0.00   0.0  0
 H6H  CONST_58  CAA  NBN  CBH  NAZ   180.00   0.0  0
 H6H  CONST_59  CAB  NBN  CBH  NAZ     0.00   0.0  0
 H6H  CONST_60  CBL  CBH  NBN  CAB   180.00   0.0  0
 H6H  CONST_61  CBL  CBH  NBN  CAA     0.00   0.0  0
 H6H  CONST_62  H12  NBB  CBE  NBA     0.00   0.0  0
 H6H  CONST_63  CAW  N    CBF  CBG   180.00   0.0  0
 H6H  CONST_64  CA   N    CBF  CBG     0.00   0.0  0
 H6H  CONST_65  CAW  N    CBF  OAH     0.00   0.0  0
 H6H  CONST_66  CA   N    CBF  OAH   180.00   0.0  0
 H6H  CONST_67  H24  NAC  CBC  CAU     0.00   0.0  0
 H6H  CONST_68  H25  NAC  CBC  CAU   180.00   0.0  0
 H6H  CONST_69  H28  NAD  C    CA      0.00   0.0  0
 H6H  CONST_70  H29  NAD  C    CA    180.00   0.0  0
 H6H  Var_01    CAT  CAV  CBI  CAP    96.86  30.0  2
 H6H  Var_02    OAH  CBF  CBG  CAI   126.89  30.0  2
 H6H  Var_03    CAU  CAX  NBP  CBM   107.27  30.0  2
 H6H  Var_04    NBB  CAT  CAV  CBI   179.05  30.0  1
 H6H  Var_05    CBE  NBB  CAT  CAV  -179.47  30.0  3
 H6H  Var_06    CBC  CAU  CAX  NBP   179.21  30.0  1
 H6H  Var_07    H16  CAA  NBN  CBH    56.37  30.0  3
 H6H  Var_08    H13  CAB  NBN  CBH    56.66  30.0  3
 H6H  Var_09    NAC  CBC  CAU  CAX  -152.23  30.0  3
 H6H  Var_10    CAS  CAW  N    CBF    85.59  30.0  3
 H6H  Var_11    C    CA   N    CBF   106.48  30.0  3
 H6H  Var_12    CAR  CAS  CAW  N     176.63  30.0  3
 H6H  Var_13    NAD  C    CA   N     171.78  30.0  3
 H6H  Var_14    CAQ  CAR  CAS  CAW   179.01  30.0  1
 H6H  Var_15    NAE  CAQ  CAR  CAS   179.05  30.0  3
 H6H  Var_16    H38  NAE  CAQ  CAR    66.86  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
 H6H  plan-1  NBB  0.020
 H6H  plan-1  CBE  0.020
 H6H  plan-1  NBA  0.020
 H6H  plan-1  NAZ  0.020
 H6H  plan-1  CBH  0.020
 H6H  plan-1  NBN  0.020
 H6H  plan-1  CBL  0.020
 H6H  plan-1  CAI  0.020
 H6H  plan-1  CBM  0.020
 H6H  plan-1  NBP  0.020
 H6H  plan-1  CAX  0.020
 H6H  plan-1  CBG  0.020
 H6H  plan-1  CBF  0.020
 H6H  plan-1  H19  0.020
 H6H  plan-2  CAP  0.020
 H6H  plan-2  CBK  0.020
 H6H  plan-2  CAN  0.020
 H6H  plan-2  CAK  0.020
 H6H  plan-2  CAJ  0.020
 H6H  plan-2  CAM  0.020
 H6H  plan-2  CBJ  0.020
 H6H  plan-2  CAO  0.020
 H6H  plan-2  CAL  0.020
 H6H  plan-2  CBI  0.020
 H6H  plan-2  CAV  0.020
 H6H  plan-2  H1   0.020
 H6H  plan-2  H2   0.020
 H6H  plan-2  H3   0.020
 H6H  plan-2  H4   0.020
 H6H  plan-2  H5   0.020
 H6H  plan-2  H6   0.020
 H6H  plan-2  H7   0.020
 H6H  plan-3  CAU  0.020
 H6H  plan-3  CBC  0.020
 H6H  plan-3  OAF  0.020
 H6H  plan-3  NAC  0.020
 H6H  plan-3  H24  0.020
 H6H  plan-3  H25  0.020
 H6H  plan-4  CBG  0.020
 H6H  plan-4  CBF  0.020
 H6H  plan-4  OAH  0.020
 H6H  plan-4  N    0.020
 H6H  plan-4  CA   0.020
 H6H  plan-4  CAW  0.020
 H6H  plan-5  CA   0.020
 H6H  plan-5  C    0.020
 H6H  plan-5  O    0.020
 H6H  plan-5  NAD  0.020
 H6H  plan-5  H28  0.020
 H6H  plan-5  H29  0.020
 H6H  plan-6  CAT  0.020
 H6H  plan-6  NBB  0.020
 H6H  plan-6  CBE  0.020
 H6H  plan-6  H12  0.020
 H6H  plan-7  CBH  0.020
 H6H  plan-7  NBN  0.020
 H6H  plan-7  CAB  0.020
 H6H  plan-7  CAA  0.020

