# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:22:10 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=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
 6L0  6L0  (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone  ligand  88  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6L0
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
 6L0  CBA  C  CH2   0  -0.578  -1.3154  -2.3172   1.6715
 6L0  CAX  C  CH2   0  -0.580  -2.2688  -1.1619   1.9230
 6L0  CBJ  C  C     0   0.569  -2.3491  -0.1635   0.7885
 6L0  OAC  O  O     0  -0.493  -1.3600   0.1848   0.1591
 6L0  NBG  N  NH1   0  -0.636  -3.5729   0.3520   0.5789
 6L0  CAU  C  CH2   0  -0.281  -3.8393   1.4672  -0.3010
 6L0  CAO  C  CH2   0  -0.440  -3.7111   2.8091   0.4116
 6L0  CAL  C  CH2   0  -0.422  -4.1244   4.0074  -0.4346
 6L0  CAR  C  CH2   0  -0.443  -3.2407   4.2262  -1.6560
 6L0  CBC  C  CH2   0  -0.333  -3.5339   5.5142  -2.4181
 6L0  NBO  N  NT    0  -0.183  -3.4842   6.7171  -1.6108
 6L0  OAH  O  OH1   0  -0.563  -4.7146   7.0762  -1.0997
 6L0  CBL  C  C     0   0.554  -2.4315   7.3773  -1.1151
 6L0  OAE  O  O     0  -0.536  -2.6100   8.2745  -0.2883
 6L0  CAZ  C  CH2   0  -0.579  -1.0663   7.0761  -1.6779
 6L0  CAW  C  CH2   0  -0.576   0.0257   7.0770  -0.6154
 6L0  CBH  C  C     0   0.566  -0.0698   5.8582   0.2781
 6L0  NBE  N  NH1   0  -0.632   1.1036   5.2795   0.5810
 6L0  CAS  C  CH2   0  -0.285   1.2406   4.0281   1.2908
 6L0  CAM  C  CH2   0  -0.505   1.3136   2.8360   0.3293
 6L0  CAJ  C  C1    0  -0.199   1.6104   1.5482   1.0333
 6L0  CAP  C  C1    0  -0.239   2.8311   1.0306   1.1202
 6L0  CBB  C  CH2   0  -0.346   3.1649  -0.2499   1.8242
 6L0  NBN  N  NT    0  -0.213   3.8738  -1.1749   0.9591
 6L0  OAG  O  OH1   0  -0.551   5.1874  -0.8567   0.7280
 6L0  CBK  C  C     0   0.563   3.2770  -2.1390   0.2136
 6L0  OAD  O  O     0  -0.463   2.0937  -2.3975   0.3544
 6L0  CAY  C  CH2   0  -0.579   4.1435  -2.8355  -0.8126
 6L0  CAV  C  CH2   0  -0.609   3.5421  -4.1508  -1.2633
 6L0  CBI  C  C     0   0.567   3.5718  -5.1909  -0.1629
 6L0  OAB  O  O     0  -0.506   4.0407  -4.9381   0.9410
 6L0  NBF  N  NH1   0  -0.623   3.0865  -6.4094  -0.4572
 6L0  CAT  C  CH2   0  -0.287   2.5381  -6.8756  -1.7133
 6L0  CAN  C  CH2   0  -0.468   1.3469  -7.7986  -1.4864
 6L0  CAK  C  CH2   0  -0.426   0.2193  -7.1805  -0.6654
 6L0  CAQ  C  CH2   0  -0.444  -0.4072  -5.9487  -1.3104
 6L0  CBD  C  CH2   0  -0.303  -1.6313  -5.4002  -0.5743
 6L0  NBP  N  NT    0  -0.200  -1.3172  -4.4478   0.4696
 6L0  CBM  C  C     0   0.560  -1.7983  -3.1886   0.5351
 6L0  OAF  O  O     0  -0.499  -2.5906  -2.7673  -0.2992
 6L0  OAI  O  OH1   0  -0.531  -0.4126  -4.8594   1.4095
 6L0  H1   H  HCH2  0   0.297  -0.3186  -1.9472   1.4143
 6L0  H2   H  HCH2  0   0.265  -1.1993  -2.8888   2.5910
 6L0  H3   H  HCH2  0   0.251  -3.2594  -1.5372   2.1872
 6L0  H4   H  HCH2  0   0.276  -1.9091  -0.6118   2.7979
 6L0  H5   H  HNH1  0   0.391  -4.3266   0.0411   1.1692
 6L0  H6   H  HCH2  0   0.236  -3.1579   1.4086  -1.1491
 6L0  H7   H  HCH2  0   0.236  -4.8506   1.3496  -0.6966
 6L0  H8   H  HCH2  0   0.221  -4.3344   2.7832   1.3104
 6L0  H9   H  HCH2  0   0.231  -2.6785   2.9438   0.7467
 6L0  H10  H  HCH2  0   0.209  -5.1696   3.9022  -0.7449
 6L0  H11  H  HCH2  0   0.233  -4.0789   4.8912   0.2028
 6L0  H12  H  HCH2  0   0.236  -2.1949   4.2242  -1.3413
 6L0  H13  H  HCH2  0   0.231  -3.3529   3.4054  -2.3698
 6L0  H14  H  HCH2  0   0.270  -2.8393   5.6250  -3.2504
 6L0  H15  H  HCH2  0   0.270  -4.5291   5.4831  -2.8635
 6L0  H16  H  HOH1  0   0.464  -4.4854   7.7176  -0.4028
 6L0  H17  H  HCH2  0   0.270  -1.0354   6.1480  -2.2466
 6L0  H18  H  HCH2  0   0.294  -0.8524   7.8745  -2.3945
 6L0  H19  H  HCH2  0   0.266   0.9984   7.1290  -1.1060
 6L0  H20  H  HCH2  0   0.278  -0.0585   7.9720   0.0052
 6L0  H21  H  HNH1  0   0.399   1.9349   5.6439   0.1452
 6L0  H22  H  HCH2  0   0.249   2.1544   4.0734   1.8850
 6L0  H23  H  HCH2  0   0.248   0.4081   3.9158   1.9842
 6L0  H24  H  HCH2  0   0.247   0.3648   2.7551  -0.2073
 6L0  H25  H  HCH2  0   0.237   2.0935   3.0351  -0.4103
 6L0  H26  H  H     0   0.249   0.7731   1.0312   1.4915
 6L0  H27  H  H     0   0.238   3.6610   1.5589   0.6541
 6L0  H28  H  HCH2  0   0.263   3.8019  -0.0642   2.6927
 6L0  H29  H  HCH2  0   0.265   2.2628  -0.7410   2.1836
 6L0  H30  H  HOH1  0   0.473   5.2102  -0.2396  -0.0173
 6L0  H31  H  HCH2  0   0.282   4.2273  -2.1683  -1.6773
 6L0  H32  H  HCH2  0   0.270   5.1575  -2.9835  -0.4470
 6L0  H33  H  HCH2  0   0.276   2.5183  -4.0043  -1.6135
 6L0  H34  H  HCH2  0   0.282   4.1048  -4.5232  -2.1236
 6L0  H35  H  HNH1  0   0.383   3.1656  -7.0951   0.2809
 6L0  H36  H  HCH2  0   0.247   2.2307  -6.0199  -2.3121
 6L0  H37  H  HCH2  0   0.248   3.3009  -7.4036  -2.2937
 6L0  H38  H  HCH2  0   0.235   0.9739  -8.1053  -2.4676
 6L0  H39  H  HCH2  0   0.237   1.6891  -8.7134  -0.9933
 6L0  H40  H  HCH2  0   0.224  -0.5592  -7.9380  -0.5329
 6L0  H41  H  HCH2  0   0.229   0.5846  -6.9383   0.3333
 6L0  H42  H  HCH2  0   0.238   0.3232  -5.1431  -1.4234
 6L0  H43  H  HCH2  0   0.230  -0.7275  -6.2138  -2.3224
 6L0  H44  H  HCH2  0   0.262  -2.2823  -4.8796  -1.2718
 6L0  H45  H  HCH2  0   0.238  -2.2160  -6.2238  -0.1486
 6L0  H46  H  HOH1  0   0.471  -0.9133  -5.3774   2.0564
 6L0  OAA  O  O     0  -0.478  -1.1482   5.4516   0.6893

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
 6L0  CBB  CAP  single  1.499  0.020  1.499
 6L0  CBB  NBN  single  1.451  0.020  1.451
 6L0  CAP  CAJ  double  1.329  0.020  1.329
 6L0  OAG  NBN  single  1.371  0.020  1.371
 6L0  CAN  CAT  single  1.524  0.020  1.524
 6L0  CAN  CAK  single  1.526  0.020  1.526
 6L0  NBN  CBK  single  1.357  0.020  1.357
 6L0  CAJ  CAM  single  1.497  0.020  1.497
 6L0  CAT  NBF  single  1.448  0.020  1.448
 6L0  CAM  CAS  single  1.533  0.020  1.533
 6L0  CBK  CAY  single  1.513  0.020  1.513
 6L0  CBK  OAD  double  1.219  0.020  1.219
 6L0  OAI  NBP  single  1.368  0.020  1.368
 6L0  CAK  CAQ  single  1.525  0.020  1.525
 6L0  OAH  NBO  single  1.380  0.020  1.380
 6L0  CAQ  CBD  single  1.530  0.020  1.530
 6L0  CAY  CAV  single  1.515  0.020  1.515
 6L0  CBD  NBP  single  1.448  0.020  1.448
 6L0  NBF  CBI  single  1.344  0.020  1.344
 6L0  CAS  NBE  single  1.445  0.020  1.445
 6L0  CBC  NBO  single  1.450  0.020  1.450
 6L0  CBC  CAR  single  1.525  0.020  1.525
 6L0  NBO  CBL  single  1.338  0.020  1.338
 6L0  NBP  CBM  single  1.350  0.020  1.350
 6L0  CAV  CBI  single  1.514  0.020  1.514
 6L0  OAA  CBH  double  1.224  0.020  1.224
 6L0  OAE  CBL  double  1.233  0.020  1.233
 6L0  CAR  CAL  single  1.523  0.020  1.523
 6L0  CBI  OAB  double  1.226  0.020  1.226
 6L0  CBL  CAZ  single  1.507  0.020  1.507
 6L0  NBE  CBH  single  1.343  0.020  1.343
 6L0  CBM  OAF  double  1.225  0.020  1.225
 6L0  CBM  CBA  single  1.511  0.020  1.511
 6L0  CBH  CAW  single  1.514  0.020  1.514
 6L0  CAZ  CAW  single  1.524  0.020  1.524
 6L0  CAL  CAO  single  1.524  0.020  1.524
 6L0  CBA  CAX  single  1.519  0.020  1.519
 6L0  CAO  CAU  single  1.525  0.020  1.525
 6L0  CAX  CBJ  single  1.513  0.020  1.513
 6L0  OAC  CBJ  double  1.223  0.020  1.223
 6L0  CBJ  NBG  single  1.344  0.020  1.344
 6L0  CAU  NBG  single  1.445  0.020  1.445
 6L0  CBA  H1   single  0.970  0.020  1.090
 6L0  CBA  H2   single  0.970  0.020  1.090
 6L0  CAX  H3   single  0.970  0.020  1.090
 6L0  CAX  H4   single  0.970  0.020  1.090
 6L0  NBG  H5   single  0.860  0.020  1.020
 6L0  CAU  H6   single  0.970  0.020  1.090
 6L0  CAU  H7   single  0.970  0.020  1.090
 6L0  CAO  H8   single  0.970  0.020  1.090
 6L0  CAO  H9   single  0.970  0.020  1.090
 6L0  CAL  H10  single  0.970  0.020  1.090
 6L0  CAL  H11  single  0.970  0.020  1.090
 6L0  CAR  H12  single  0.970  0.020  1.090
 6L0  CAR  H13  single  0.970  0.020  1.090
 6L0  CBC  H14  single  0.970  0.020  1.090
 6L0  CBC  H15  single  0.970  0.020  1.090
 6L0  OAH  H16  single  0.850  0.020  0.980
 6L0  CAZ  H17  single  0.970  0.020  1.090
 6L0  CAZ  H18  single  0.970  0.020  1.090
 6L0  CAW  H19  single  0.970  0.020  1.090
 6L0  CAW  H20  single  0.970  0.020  1.090
 6L0  NBE  H21  single  0.860  0.020  1.020
 6L0  CAS  H22  single  0.970  0.020  1.090
 6L0  CAS  H23  single  0.970  0.020  1.090
 6L0  CAM  H24  single  0.970  0.020  1.090
 6L0  CAM  H25  single  0.970  0.020  1.090
 6L0  CAJ  H26  single  0.930  0.020  1.080
 6L0  CAP  H27  single  0.930  0.020  1.080
 6L0  CBB  H28  single  0.970  0.020  1.090
 6L0  CBB  H29  single  0.970  0.020  1.090
 6L0  OAG  H30  single  0.850  0.020  0.980
 6L0  CAY  H31  single  0.970  0.020  1.090
 6L0  CAY  H32  single  0.970  0.020  1.090
 6L0  CAV  H33  single  0.970  0.020  1.090
 6L0  CAV  H34  single  0.970  0.020  1.090
 6L0  NBF  H35  single  0.860  0.020  1.020
 6L0  CAT  H36  single  0.970  0.020  1.090
 6L0  CAT  H37  single  0.970  0.020  1.090
 6L0  CAN  H38  single  0.970  0.020  1.090
 6L0  CAN  H39  single  0.970  0.020  1.090
 6L0  CAK  H40  single  0.970  0.020  1.090
 6L0  CAK  H41  single  0.970  0.020  1.090
 6L0  CAQ  H42  single  0.970  0.020  1.090
 6L0  CAQ  H43  single  0.970  0.020  1.090
 6L0  CBD  H44  single  0.970  0.020  1.090
 6L0  CBD  H45  single  0.970  0.020  1.090
 6L0  OAI  H46  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
 6L0  H2   CBA  H1   106.19  3.000
 6L0  H2   CBA  CBM  111.49  3.000
 6L0  H1   CBA  CBM  108.02  3.000
 6L0  H2   CBA  CAX  109.05  3.000
 6L0  H1   CBA  CAX  110.71  3.000
 6L0  CBM  CBA  CAX  111.26  3.000
 6L0  H4   CAX  H3   106.12  3.000
 6L0  H4   CAX  CBJ  106.57  3.000
 6L0  H3   CAX  CBJ  111.10  3.000
 6L0  H4   CAX  CBA  107.97  3.000
 6L0  H3   CAX  CBA  110.38  3.000
 6L0  CBJ  CAX  CBA  114.26  3.000
 6L0  NBG  CBJ  OAC  123.15  3.000
 6L0  NBG  CBJ  CAX  114.72  3.000
 6L0  OAC  CBJ  CAX  122.05  3.000
 6L0  H5   NBG  CAU  117.22  3.000
 6L0  H5   NBG  CBJ  118.15  3.000
 6L0  CAU  NBG  CBJ  123.96  3.000
 6L0  H7   CAU  H6   106.94  3.000
 6L0  H7   CAU  CAO  110.00  3.000
 6L0  H6   CAU  CAO  111.01  3.000
 6L0  H7   CAU  NBG  107.94  3.000
 6L0  H6   CAU  NBG  108.49  3.000
 6L0  CAO  CAU  NBG  112.27  3.000
 6L0  H9   CAO  H8   106.80  3.000
 6L0  H9   CAO  CAL  109.22  3.000
 6L0  H8   CAO  CAL  108.67  3.000
 6L0  H9   CAO  CAU  109.33  3.000
 6L0  H8   CAO  CAU  108.37  3.000
 6L0  CAL  CAO  CAU  114.19  3.000
 6L0  H11  CAL  H10  106.45  3.000
 6L0  H11  CAL  CAR  109.15  3.000
 6L0  H10  CAL  CAR  109.89  3.000
 6L0  H11  CAL  CAO  107.54  3.000
 6L0  H10  CAL  CAO  109.91  3.000
 6L0  CAR  CAL  CAO  113.62  3.000
 6L0  H13  CAR  H12  106.56  3.000
 6L0  H13  CAR  CBC  106.74  3.000
 6L0  H12  CAR  CBC  109.25  3.000
 6L0  H13  CAR  CAL  110.85  3.000
 6L0  H12  CAR  CAL  108.92  3.000
 6L0  CBC  CAR  CAL  114.23  3.000
 6L0  H15  CBC  H14  105.82  3.000
 6L0  H15  CBC  NBO  106.40  3.000
 6L0  H14  CBC  NBO  108.61  3.000
 6L0  H15  CBC  CAR  110.82  3.000
 6L0  H14  CBC  CAR  110.18  3.000
 6L0  NBO  CBC  CAR  114.58  3.000
 6L0  CBL  NBO  OAH  115.84  3.000
 6L0  CBL  NBO  CBC  130.01  3.000
 6L0  OAH  NBO  CBC  113.06  3.000
 6L0  H16  OAH  NBO  103.09  3.000
 6L0  CAZ  CBL  OAE  121.80  3.000
 6L0  CAZ  CBL  NBO  118.41  3.000
 6L0  OAE  CBL  NBO  119.58  3.000
 6L0  H18  CAZ  H17  105.92  3.000
 6L0  H18  CAZ  CAW  108.44  3.000
 6L0  H17  CAZ  CAW  110.14  3.000
 6L0  H18  CAZ  CBL  106.01  3.000
 6L0  H17  CAZ  CBL  113.02  3.000
 6L0  CAW  CAZ  CBL  112.88  3.000
 6L0  H20  CAW  H19  106.58  3.000
 6L0  H20  CAW  CBH  108.62  3.000
 6L0  H19  CAW  CBH  111.10  3.000
 6L0  H20  CAW  CAZ  109.96  3.000
 6L0  H19  CAW  CAZ  109.00  3.000
 6L0  CBH  CAW  CAZ  111.46  3.000
 6L0  NBE  CBH  OAA  123.44  3.000
 6L0  NBE  CBH  CAW  115.14  3.000
 6L0  OAA  CBH  CAW  121.43  3.000
 6L0  H21  NBE  CAS  116.60  3.000
 6L0  H21  NBE  CBH  117.89  3.000
 6L0  CAS  NBE  CBH  124.52  3.000
 6L0  H23  CAS  H22  107.32  3.000
 6L0  H23  CAS  CAM  110.82  3.000
 6L0  H22  CAS  CAM  109.51  3.000
 6L0  H23  CAS  NBE  109.24  3.000
 6L0  H22  CAS  NBE  108.12  3.000
 6L0  CAM  CAS  NBE  111.70  3.000
 6L0  H25  CAM  H24  107.50  3.000
 6L0  H25  CAM  CAJ  109.48  3.000
 6L0  H24  CAM  CAJ  109.83  3.000
 6L0  H25  CAM  CAS  108.46  3.000
 6L0  H24  CAM  CAS  108.91  3.000
 6L0  CAJ  CAM  CAS  112.53  3.000
 6L0  H26  CAJ  CAP  119.70  3.000
 6L0  H26  CAJ  CAM  117.08  3.000
 6L0  CAP  CAJ  CAM  123.22  3.000
 6L0  H27  CAP  CBB  116.49  3.000
 6L0  H27  CAP  CAJ  118.90  3.000
 6L0  CBB  CAP  CAJ  124.61  3.000
 6L0  H29  CBB  H28  107.30  3.000
 6L0  H29  CBB  NBN  108.31  3.000
 6L0  H28  CBB  NBN  107.29  3.000
 6L0  H29  CBB  CAP  110.86  3.000
 6L0  H28  CBB  CAP  110.97  3.000
 6L0  NBN  CBB  CAP  111.92  3.000
 6L0  CBK  NBN  OAG  119.58  3.000
 6L0  CBK  NBN  CBB  124.43  3.000
 6L0  OAG  NBN  CBB  114.87  3.000
 6L0  H30  OAG  NBN  107.48  3.000
 6L0  CAY  CBK  OAD  122.44  3.000
 6L0  OAD  CBK  NBN  120.93  3.000
 6L0  CAY  CBK  NBN  116.60  3.000
 6L0  H32  CAY  H31  106.07  3.000
 6L0  H32  CAY  CAV  110.60  3.000
 6L0  H31  CAY  CAV  108.93  3.000
 6L0  H32  CAY  CBK  111.62  3.000
 6L0  H31  CAY  CBK  107.39  3.000
 6L0  CAV  CAY  CBK  111.97  3.000
 6L0  H34  CAV  H33  106.02  3.000
 6L0  H34  CAV  CBI  109.13  3.000
 6L0  H33  CAV  CBI  110.10  3.000
 6L0  H34  CAV  CAY  109.00  3.000
 6L0  H33  CAV  CAY  110.56  3.000
 6L0  CBI  CAV  CAY  111.86  3.000
 6L0  NBF  CBI  OAB  121.48  3.000
 6L0  OAB  CBI  CAV  121.35  3.000
 6L0  NBF  CBI  CAV  117.15  3.000
 6L0  H35  NBF  CAT  116.41  3.000
 6L0  H35  NBF  CBI  115.27  3.000
 6L0  CAT  NBF  CBI  128.22  3.000
 6L0  H37  CAT  H36  106.52  3.000
 6L0  H37  CAT  CAN  109.37  3.000
 6L0  H36  CAT  CAN  109.71  3.000
 6L0  H37  CAT  NBF  110.58  3.000
 6L0  H36  CAT  NBF  109.33  3.000
 6L0  CAN  CAT  NBF  111.22  3.000
 6L0  H39  CAN  H38  106.05  3.000
 6L0  H39  CAN  CAK  109.11  3.000
 6L0  H38  CAN  CAK  110.14  3.000
 6L0  H39  CAN  CAT  109.21  3.000
 6L0  H38  CAN  CAT  107.63  3.000
 6L0  CAK  CAN  CAT  114.36  3.000
 6L0  H41  CAK  H40  106.33  3.000
 6L0  H41  CAK  CAQ  110.21  3.000
 6L0  H40  CAK  CAQ  108.55  3.000
 6L0  H41  CAK  CAN  109.58  3.000
 6L0  H40  CAK  CAN  108.09  3.000
 6L0  CAQ  CAK  CAN  113.78  3.000
 6L0  H43  CAQ  H42  106.18  3.000
 6L0  H43  CAQ  CBD  107.32  3.000
 6L0  H42  CAQ  CBD  108.67  3.000
 6L0  H43  CAQ  CAK  108.40  3.000
 6L0  H42  CAQ  CAK  111.37  3.000
 6L0  CBD  CAQ  CAK  114.50  3.000
 6L0  H45  CBD  H44  106.83  3.000
 6L0  H45  CBD  NBP  109.27  3.000
 6L0  H44  CBD  NBP  106.12  3.000
 6L0  H45  CBD  CAQ  110.14  3.000
 6L0  H44  CBD  CAQ  110.01  3.000
 6L0  NBP  CBD  CAQ  114.16  3.000
 6L0  OAI  NBP  CBM  118.89  3.000
 6L0  CBM  NBP  CBD  124.85  3.000
 6L0  OAI  NBP  CBD  116.17  3.000
 6L0  OAF  CBM  NBP  121.21  3.000
 6L0  OAF  CBM  CBA  121.36  3.000
 6L0  NBP  CBM  CBA  117.43  3.000
 6L0  H46  OAI  NBP  106.15  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
 6L0  CONST_01  CBD  NBP  CBM  CBA   180.00   0.0  0
 6L0  CONST_02  CAU  NBG  CBJ  CAX   180.00   0.0  0
 6L0  CONST_04  CAS  NBE  CBH  CAW   180.00   0.0  0
 6L0  CONST_05  CAY  CBK  NBN  CBB   180.00   0.0  0
 6L0  CONST_06  CAT  NBF  CBI  CAV     0.00   0.0  0
 6L0  CONST_07  OAI  NBP  CBM  CBA     0.00   0.0  0
 6L0  CONST_08  CAU  NBG  CBJ  OAC     0.00   0.0  0
 6L0  CONST_09  OAE  CBL  NBO  CBC   180.00   0.0  0
 6L0  CONST_10  CAZ  CBL  NBO  OAH   180.00   0.0  0
 6L0  CONST_11  CAS  NBE  CBH  OAA     0.00   0.0  0
 6L0  CONST_12  OAD  CBK  NBN  CBB     0.00   0.0  0
 6L0  CONST_13  CAY  CBK  NBN  OAG     0.00   0.0  0
 6L0  CONST_14  CAT  NBF  CBI  OAB   180.00   0.0  0
 6L0  CONST_15  OAF  CBM  NBP  CBD     0.00   0.0  0
 6L0  CONST_16  H5   NBG  CBJ  CAX     0.00   0.0  0
 6L0  CONST_17  H21  NBE  CBH  CAW     0.00   0.0  0
 6L0  CONST_18  H35  NBF  CBI  CAV   180.00   0.0  0
 6L0  CONST_19  OAE  CBL  NBO  OAH     0.00   0.0  0
 6L0  CONST_20  OAD  CBK  NBN  OAG   180.00   0.0  0
 6L0  CONST_21  OAI  NBP  CBM  OAF   180.00   0.0  0
 6L0  Var_01    CBB  CAP  CAJ  CAM   179.57   0.0  0
 6L0  Var_02    NBG  CBJ  CAX  CBA   143.47  30.0  1
 6L0  Var_03    NBP  CBM  CBA  CAX  -159.44  30.0  1
 6L0  Var_04    CBM  CBA  CAX  CBJ   -65.73  30.0  1
 6L0  Var_05    CAO  CAU  NBG  CBJ   -88.23  30.0  1
 6L0  Var_06    CAL  CAO  CAU  NBG  -173.91  30.0  1
 6L0  Var_07    CAR  CAL  CAO  CAU   -64.20  30.0  1
 6L0  Var_08    CBC  CAR  CAL  CAO  -172.96  30.0  1
 6L0  Var_09    NBO  CBC  CAR  CAL    54.79  30.0  1
 6L0  Var_10    CBL  NBO  CBC  CAR    74.42  30.0  1
 6L0  Var_11    CAW  CAZ  CBL  NBO  -141.90  30.0  1
 6L0  Var_12    CBH  CAW  CAZ  CBL    72.43  30.0  1
 6L0  Var_13    NBE  CBH  CAW  CAZ   138.18  30.0  1
 6L0  Var_14    CAM  CAS  NBE  CBH    91.92  30.0  1
 6L0  Var_15    CAJ  CAM  CAS  NBE   173.52  30.0  1
 6L0  Var_16    CAP  CAJ  CAM  CAS   -97.11  30.0  1
 6L0  Var_17    NBN  CBB  CAP  CAJ   125.74  30.0  1
 6L0  Var_18    CBK  NBN  CBB  CAP   -92.99  30.0  1
 6L0  Var_19    CAV  CAY  CBK  NBN   161.72  30.0  1
 6L0  Var_20    CBI  CAV  CAY  CBK   -69.26  30.0  1
 6L0  Var_21    NBF  CBI  CAV  CAY  -178.75  30.0  1
 6L0  Var_22    CAN  CAT  NBF  CBI  -141.69  30.0  1
 6L0  Var_23    CAK  CAN  CAT  NBF    56.66  30.0  1
 6L0  Var_24    CAQ  CAK  CAN  CAT    61.53  30.0  1
 6L0  Var_25    CBD  CAQ  CAK  CAN   174.05  30.0  1
 6L0  Var_26    NBP  CBD  CAQ  CAK    87.76  30.0  1
 6L0  Var_27    CBM  NBP  CBD  CAQ   123.13  30.0  1
 6L0  Var_28    H26  CAJ  CAP  CBB    -0.16   0.0  0

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
 6L0  plan-1  CAX  0.020
 6L0  plan-1  CBJ  0.020
 6L0  plan-1  OAC  0.020
 6L0  plan-1  NBG  0.020
 6L0  plan-1  CAU  0.020
 6L0  plan-1  H5   0.020
 6L0  plan-2  CAM  0.020
 6L0  plan-2  CAJ  0.020
 6L0  plan-2  CAP  0.020
 6L0  plan-2  CBB  0.020
 6L0  plan-2  H26  0.020
 6L0  plan-2  H27  0.020
 6L0  plan-3  CBC  0.020
 6L0  plan-3  NBO  0.020
 6L0  plan-3  OAH  0.020
 6L0  plan-3  CBL  0.020
 6L0  plan-3  OAE  0.020
 6L0  plan-3  CAZ  0.020
 6L0  plan-4  CAW  0.020
 6L0  plan-4  CBH  0.020
 6L0  plan-4  NBE  0.020
 6L0  plan-4  CAS  0.020
 6L0  plan-4  H21  0.020
 6L0  plan-4  OAA  0.020
 6L0  plan-5  CBB  0.020
 6L0  plan-5  NBN  0.020
 6L0  plan-5  OAG  0.020
 6L0  plan-5  CBK  0.020
 6L0  plan-5  OAD  0.020
 6L0  plan-5  CAY  0.020
 6L0  plan-6  CAV  0.020
 6L0  plan-6  CBI  0.020
 6L0  plan-6  OAB  0.020
 6L0  plan-6  NBF  0.020
 6L0  plan-6  CAT  0.020
 6L0  plan-6  H35  0.020
 6L0  plan-7  CBA  0.020
 6L0  plan-7  CBD  0.020
 6L0  plan-7  NBP  0.020
 6L0  plan-7  CBM  0.020
 6L0  plan-7  OAF  0.020
 6L0  plan-7  OAI  0.020

