# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 11:55:03 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
#
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
 BLF  BLF  6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide  ligand  69  40  .  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_BLF
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
 BLF  CL1   CL  CL    0  -0.136  -4.5197   0.5168   4.0351
 BLF  C2    C   CR6   0  -0.053  -3.3650   0.5793   2.7406
 BLF  CL2   CL  CL    0  -0.132  -5.0865  -2.6357   1.6001
 BLF  C3    C   CR16  0  -0.273  -2.0460   0.2934   3.0128
 BLF  C5    C   CR56  0   0.350  -1.1699   0.3492   1.9299
 BLF  N6    N   NR15  0  -0.754   0.1682   0.1005   1.8767
 BLF  C8    C   CR5   0   0.200   0.6023   0.2153   0.5813
 BLF  C9    C   CR5   0  -0.047  -0.4543   0.5626  -0.2245
 BLF  C10   C   CR56  0   0.106  -1.5965   0.6672   0.6277
 BLF  C11   C   CR16  0  -0.363  -2.9421   0.9649   0.4018
 BLF  C13   C   CR16  0  -0.217  -3.8234   0.9198   1.4585
 BLF  C15   C   CR5   0   0.302  -0.4617   0.7438  -1.6701
 BLF  N16   N   NR5   0  -0.442  -0.4989  -0.3245  -2.5300
 BLF  C17   C   CR15  0   0.083  -0.5715   0.1703  -3.7812
 BLF  N19   N   N     0  -0.463  -0.5872   1.4744  -3.7889
 BLF  C20   C   CR5   0   0.048  -0.5242   1.8605  -2.4769
 BLF  C21   C   CR6   0   0.023  -0.5300   3.2804  -2.1151
 BLF  C22   C   CR16  0  -0.303  -0.7697   4.2404  -3.1036
 BLF  C24   C   CR16  0  -0.240  -0.7842   5.5925  -2.7978
 BLF  C26   C   CR16  0  -0.274  -0.5585   6.0217  -1.4961
 BLF  C28   C   CR16  0  -0.238  -0.3150   5.0791  -0.5058
 BLF  C30   C   CR16  0  -0.348  -0.2981   3.7260  -0.8102
 BLF  C32   C   CH2   0  -0.396  -0.4973  -1.7277  -2.1611
 BLF  C35   C   CR6   0   0.119  -1.6538  -2.0593  -1.2565
 BLF  C36   C   CR16  0  -0.293  -1.4311  -2.5451   0.0242
 BLF  C38   C   CR16  0  -0.188  -2.4822  -2.7431   0.9067
 BLF  C40   C   CR6   0  -0.036  -3.7702  -2.4592   0.4877
 BLF  C41   C   CR16  0  -0.194  -4.0241  -2.0141  -0.8003
 BLF  C43   C   CR16  0  -0.285  -2.9607  -1.8157  -1.6651
 BLF  C46   C   C     0   0.511   2.0135   0.0454   0.1720
 BLF  O47   O   O     0  -0.473   2.2953  -0.2686  -0.9759
 BLF  N48   N   NH1   0  -0.651   2.9314   0.2807   1.1236
 BLF  C50   C   CH2   0  -0.301   4.3522   0.1477   0.8852
 BLF  C53   C   CH2   0  -0.268   4.8420  -1.2780   1.1265
 BLF  N56   N   NT    0  -0.432   6.2597  -1.4023   0.8555
 BLF  C57   C   CH2   0  -0.312   6.5509  -1.4823  -0.5660
 BLF  C60   C   CH2   0  -0.185   8.0495  -1.5542  -0.7886
 BLF  O63   O   O2    0  -0.485   8.6240  -2.6496  -0.1111
 BLF  C64   C   CH2   0  -0.189   8.3451  -2.5841   1.2703
 BLF  C67   C   CH2   0  -0.304   6.8523  -2.5404   1.5358
 BLF  H3    H   HCR6  0   0.284  -1.7109   0.0317   4.0072
 BLF  H11   H   HCR6  0   0.249  -3.2933   1.2159  -0.5906
 BLF  H13   H   HCR6  0   0.271  -4.8718   1.1329   1.3030
 BLF  H17   H   HCR5  0   0.286  -0.6102  -0.4712  -4.6497
 BLF  H22   H   HCR6  0   0.247  -0.9488   3.9206  -4.1213
 BLF  H24   H   HCR6  0   0.254  -0.9733   6.3147  -3.5818
 BLF  H26   H   HCR6  0   0.254  -0.5701   7.0772  -1.2576
 BLF  H28   H   HCR6  0   0.254  -0.1308   5.3962   0.5127
 BLF  H30   H   HCR6  0   0.254  -0.0984   3.0167  -0.0190
 BLF  H32   H   HCH2  0   0.289  -0.5464  -2.3011  -3.0877
 BLF  H32A  H   HCH2  0   0.286   0.4496  -1.9700  -1.6805
 BLF  H36   H   HCR6  0   0.260  -0.4198  -2.7416   0.3583
 BLF  H38   H   HCR6  0   0.275  -2.2915  -3.0879   1.9136
 BLF  H41   H   HCR6  0   0.277  -5.0352  -1.8012  -1.1195
 BLF  H43   H   HCR6  0   0.258  -3.1609  -1.4403  -2.6619
 BLF  HN48  H   HNH1  0   0.408   2.6449   0.6534   2.0135
 BLF  H50   H   HCH2  0   0.247   4.5696   0.4754  -0.1316
 BLF  H50A  H   HCH2  0   0.258   4.8688   0.8279   1.5609
 BLF  H53   H   HCH2  0   0.239   4.6681  -1.5266   2.1762
 BLF  H53A  H   HCH2  0   0.207   4.2443  -1.9856   0.5298
 BLF  H57   H   HCH2  0   0.200   6.0663  -2.3615  -1.0258
 BLF  H57A  H   HCH2  0   0.243   6.1701  -0.5989  -1.0830
 BLF  H60   H   HCH2  0   0.237   8.2637  -1.6780  -1.8512
 BLF  H60A  H   HCH2  0   0.200   8.5108  -0.6128  -0.4568
 BLF  H64   H   HCH2  0   0.237   8.7832  -3.4683   1.7358
 BLF  H64A  H   HCH2  0   0.200   8.8176  -1.6963   1.7145
 BLF  H67   H   HCH2  0   0.243   6.6874  -2.4466   2.6118
 BLF  H67A  H   HCH2  0   0.198   6.3950  -3.4931   1.2170
 BLF  HN6   H   HNR5  0   0.417   0.7148  -0.2475   2.6486

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
 BLF  C2   CL1   single    1.736  0.020  1.736
 BLF  C13  C2    aromatic  1.404  0.020  1.404
 BLF  C2   C3    aromatic  1.377  0.020  1.377
 BLF  C40  CL2   single    1.732  0.020  1.732
 BLF  C5   C3    aromatic  1.394  0.020  1.394
 BLF  C3   H3    single    0.930  0.020  1.080
 BLF  C10  C5    aromatic  1.407  0.020  1.407
 BLF  C5   N6    aromatic  1.362  0.020  1.362
 BLF  C8   N6    aromatic  1.371  0.020  1.371
 BLF  C9   C8    aromatic  1.373  0.020  1.373
 BLF  C46  C8    single    1.479  0.020  1.479
 BLF  C15  C9    single    1.457  0.020  1.457
 BLF  C9   C10   aromatic  1.429  0.020  1.429
 BLF  C11  C10   aromatic  1.397  0.020  1.397
 BLF  C11  C13   aromatic  1.377  0.020  1.377
 BLF  C11  H11   single    0.930  0.020  1.080
 BLF  C13  H13   single    0.930  0.020  1.080
 BLF  C20  C15   aromatic  1.379  0.020  1.379
 BLF  C15  N16   aromatic  1.372  0.020  1.372
 BLF  C17  N16   aromatic  1.347  0.020  1.347
 BLF  N16  C32   single    1.451  0.020  1.451
 BLF  N19  C17   aromatic  1.304  0.020  1.304
 BLF  C17  H17   single    0.930  0.020  1.080
 BLF  N19  C20   aromatic  1.369  0.020  1.369
 BLF  C21  C20   single    1.465  0.020  1.465
 BLF  C30  C21   aromatic  1.398  0.020  1.398
 BLF  C22  C21   aromatic  1.399  0.020  1.399
 BLF  C24  C22   aromatic  1.386  0.020  1.386
 BLF  C22  H22   single    0.930  0.020  1.080
 BLF  C26  C24   aromatic  1.389  0.020  1.389
 BLF  C24  H24   single    0.930  0.020  1.080
 BLF  C26  C28   aromatic  1.389  0.020  1.389
 BLF  C26  H26   single    0.930  0.020  1.080
 BLF  C28  C30   aromatic  1.387  0.020  1.387
 BLF  C28  H28   single    0.930  0.020  1.080
 BLF  C30  H30   single    0.930  0.020  1.080
 BLF  C32  C35   single    1.505  0.020  1.505
 BLF  C32  H32   single    0.970  0.020  1.090
 BLF  C32  H32A  single    0.970  0.020  1.090
 BLF  C36  C35   aromatic  1.388  0.020  1.388
 BLF  C35  C43   aromatic  1.391  0.020  1.391
 BLF  C36  C38   aromatic  1.387  0.020  1.387
 BLF  C36  H36   single    0.930  0.020  1.080
 BLF  C38  C40   aromatic  1.384  0.020  1.384
 BLF  C38  H38   single    0.930  0.020  1.080
 BLF  C40  C41   aromatic  1.386  0.020  1.386
 BLF  C43  C41   aromatic  1.385  0.020  1.385
 BLF  C41  H41   single    0.930  0.020  1.080
 BLF  C43  H43   single    0.930  0.020  1.080
 BLF  N48  C46   single    1.343  0.020  1.343
 BLF  C46  O47   double    1.223  0.020  1.223
 BLF  C50  N48   single    1.447  0.020  1.447
 BLF  N48  HN48  single    0.860  0.020  1.020
 BLF  C53  C50   single    1.527  0.020  1.527
 BLF  C50  H50   single    0.970  0.020  1.090
 BLF  C50  H50A  single    0.970  0.020  1.090
 BLF  N56  C53   single    1.449  0.020  1.449
 BLF  C53  H53   single    0.970  0.020  1.090
 BLF  C53  H53A  single    0.970  0.020  1.090
 BLF  C57  N56   single    1.453  0.020  1.453
 BLF  N56  C67   single    1.452  0.020  1.452
 BLF  C60  C57   single    1.517  0.020  1.517
 BLF  C57  H57   single    0.970  0.020  1.090
 BLF  C57  H57A  single    0.970  0.020  1.090
 BLF  C60  O63   single    1.410  0.020  1.410
 BLF  C60  H60   single    0.970  0.020  1.090
 BLF  C60  H60A  single    0.970  0.020  1.090
 BLF  O63  C64   single    1.411  0.020  1.411
 BLF  C64  C67   single    1.517  0.020  1.517
 BLF  C64  H64   single    0.970  0.020  1.090
 BLF  C64  H64A  single    0.970  0.020  1.090
 BLF  C67  H67   single    0.970  0.020  1.090
 BLF  C67  H67A  single    0.970  0.020  1.090
 BLF  N6   HN6   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
 BLF  C13   C2   C3   122.95  3.000
 BLF  C3    C2   CL1  118.84  3.000
 BLF  C13   C2   CL1  118.21  3.000
 BLF  H3    C3   C5   121.95  3.000
 BLF  H3    C3   C2   121.93  3.000
 BLF  C5    C3   C2   116.12  3.000
 BLF  C10   C5   N6   107.64  3.000
 BLF  N6    C5   C3   129.83  3.000
 BLF  C10   C5   C3   122.52  3.000
 BLF  HN6   N6   C8   125.52  3.000
 BLF  HN6   N6   C5   124.46  3.000
 BLF  C8    N6   C5   109.43  3.000
 BLF  C46   C8   C9   126.92  3.000
 BLF  C46   C8   N6   123.63  3.000
 BLF  C9    C8   N6   109.39  3.000
 BLF  C15   C9   C10  125.35  3.000
 BLF  C10   C9   C8   106.47  3.000
 BLF  C15   C9   C8   128.13  3.000
 BLF  C11   C10  C9   133.57  3.000
 BLF  C11   C10  C5   119.35  3.000
 BLF  C9    C10  C5   107.05  3.000
 BLF  H11   C11  C13  120.24  3.000
 BLF  H11   C11  C10  120.70  3.000
 BLF  C13   C11  C10  119.05  3.000
 BLF  H13   C13  C11  120.27  3.000
 BLF  H13   C13  C2   119.73  3.000
 BLF  C11   C13  C2   120.00  3.000
 BLF  C20   C15  N16  105.23  3.000
 BLF  N16   C15  C9   121.68  3.000
 BLF  C20   C15  C9   132.95  3.000
 BLF  C32   N16  C17  126.25  3.000
 BLF  C32   N16  C15  126.42  3.000
 BLF  C17   N16  C15  107.31  3.000
 BLF  H17   C17  N19  126.05  3.000
 BLF  H17   C17  N16  122.03  3.000
 BLF  N19   C17  N16  111.92  3.000
 BLF  C20   N19  C17  106.01  3.000
 BLF  C21   C20  N19  120.65  3.000
 BLF  C21   C20  C15  129.82  3.000
 BLF  N19   C20  C15  109.53  3.000
 BLF  C30   C21  C22  117.99  3.000
 BLF  C22   C21  C20  119.42  3.000
 BLF  C30   C21  C20  122.59  3.000
 BLF  H22   C22  C24  119.62  3.000
 BLF  H22   C22  C21  119.37  3.000
 BLF  C24   C22  C21  121.02  3.000
 BLF  H24   C24  C26  120.06  3.000
 BLF  H24   C24  C22  119.52  3.000
 BLF  C26   C24  C22  120.42  3.000
 BLF  H26   C26  C28  120.45  3.000
 BLF  H26   C26  C24  120.40  3.000
 BLF  C28   C26  C24  119.15  3.000
 BLF  H28   C28  C30  119.35  3.000
 BLF  H28   C28  C26  120.13  3.000
 BLF  C30   C28  C26  120.52  3.000
 BLF  H30   C30  C28  118.79  3.000
 BLF  H30   C30  C21  120.30  3.000
 BLF  C28   C30  C21  120.91  3.000
 BLF  H32A  C32  H32  107.28  3.000
 BLF  H32A  C32  C35  110.72  3.000
 BLF  H32   C32  C35  111.11  3.000
 BLF  H32A  C32  N16  109.16  3.000
 BLF  H32   C32  N16  107.00  3.000
 BLF  C35   C32  N16  111.41  3.000
 BLF  C43   C35  C36  118.90  3.000
 BLF  C43   C35  C32  120.45  3.000
 BLF  C36   C35  C32  120.56  3.000
 BLF  H36   C36  C38  119.05  3.000
 BLF  H36   C36  C35  119.87  3.000
 BLF  C38   C36  C35  121.04  3.000
 BLF  H38   C38  C40  120.76  3.000
 BLF  H38   C38  C36  120.30  3.000
 BLF  C40   C38  C36  118.92  3.000
 BLF  C41   C40  C38  121.17  3.000
 BLF  C41   C40  CL2  119.35  3.000
 BLF  C38   C40  CL2  119.46  3.000
 BLF  H41   C41  C43  120.36  3.000
 BLF  H41   C41  C40  120.57  3.000
 BLF  C43   C41  C40  119.05  3.000
 BLF  H43   C43  C41  118.82  3.000
 BLF  H43   C43  C35  120.30  3.000
 BLF  C41   C43  C35  120.86  3.000
 BLF  N48   C46  O47  123.54  3.000
 BLF  O47   C46  C8   120.60  3.000
 BLF  N48   C46  C8   115.84  3.000
 BLF  HN48  N48  C50  117.34  3.000
 BLF  HN48  N48  C46  119.79  3.000
 BLF  C50   N48  C46  122.57  3.000
 BLF  H50A  C50  H50  107.24  3.000
 BLF  H50A  C50  C53  109.45  3.000
 BLF  H50   C50  C53  111.36  3.000
 BLF  H50A  C50  N48  107.83  3.000
 BLF  H50   C50  N48  108.78  3.000
 BLF  C53   C50  N48  112.02  3.000
 BLF  H53A  C53  H53  106.73  3.000
 BLF  H53A  C53  N56  111.99  3.000
 BLF  H53   C53  N56  108.41  3.000
 BLF  H53A  C53  C50  109.88  3.000
 BLF  H53   C53  C50  108.25  3.000
 BLF  N56   C53  C50  111.38  3.000
 BLF  C67   N56  C57  109.47  3.000
 BLF  C67   N56  C53  112.27  3.000
 BLF  C57   N56  C53  112.57  3.000
 BLF  H57A  C57  H57  107.09  3.000
 BLF  H57A  C57  C60  108.26  3.000
 BLF  H57   C57  C60  109.56  3.000
 BLF  H57A  C57  N56  110.41  3.000
 BLF  H57   C57  N56  111.30  3.000
 BLF  C60   C57  N56  110.13  3.000
 BLF  H60A  C60  H60  107.98  3.000
 BLF  H60A  C60  O63  110.43  3.000
 BLF  H60   C60  O63  107.45  3.000
 BLF  H60A  C60  C57  109.25  3.000
 BLF  H60   C60  C57  110.02  3.000
 BLF  O63   C60  C57  111.64  3.000
 BLF  C64   O63  C60  110.72  3.000
 BLF  H64A  C64  H64  108.03  3.000
 BLF  H64A  C64  C67  109.20  3.000
 BLF  H64   C64  C67  110.11  3.000
 BLF  H64A  C64  O63  110.37  3.000
 BLF  H64   C64  O63  107.50  3.000
 BLF  C67   C64  O63  111.54  3.000
 BLF  H67A  C67  H67  107.21  3.000
 BLF  H67A  C67  C64  109.41  3.000
 BLF  H67   C67  C64  108.87  3.000
 BLF  H67A  C67  N56  111.84  3.000
 BLF  H67   C67  N56  109.42  3.000
 BLF  C64   C67  N56  110.01  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
 BLF  CONST_01  C10   C11  C13  C2      0.00   0.0  0
 BLF  CONST_02  C10   C5   C3   C2      0.00   0.0  0
 BLF  CONST_03  N6    C5   C3   C2    180.00   0.0  0
 BLF  CONST_04  C11   C13  C2   C3      0.00   0.0  0
 BLF  CONST_05  C9    C10  C5   C3    180.00   0.0  0
 BLF  CONST_06  C11   C10  C5   C3      0.00   0.0  0
 BLF  CONST_07  C8    N6   C5   C3    180.00   0.0  0
 BLF  CONST_08  C13   C2   C3   C5      0.00   0.0  0
 BLF  CONST_09  C8    C9   C10  C5      0.00   0.0  0
 BLF  CONST_10  C15   C9   C10  C5    180.00   0.0  0
 BLF  CONST_11  C13   C11  C10  C5      0.00   0.0  0
 BLF  CONST_12  C9    C8   N6   C5      0.00   0.0  0
 BLF  CONST_13  C9    C10  C5   N6      0.00   0.0  0
 BLF  CONST_14  C11   C10  C5   N6    180.00   0.0  0
 BLF  CONST_15  C15   C9   C8   N6    180.00   0.0  0
 BLF  CONST_16  C10   C9   C8   N6      0.00   0.0  0
 BLF  CONST_17  C10   C5   N6   C8      0.00   0.0  0
 BLF  CONST_20  C11   C10  C9   C8    180.00   0.0  0
 BLF  CONST_21  N19   C20  C15  C9    180.00   0.0  0
 BLF  CONST_22  C21   C20  C15  C9      0.00   0.0  0
 BLF  CONST_23  C17   N16  C15  C9    180.00   0.0  0
 BLF  CONST_24  C13   C11  C10  C9    180.00   0.0  0
 BLF  CONST_27  C15   C9   C10  C11     0.00   0.0  0
 BLF  CONST_28  C17   N19  C20  C15     0.00   0.0  0
 BLF  CONST_29  C30   C21  C20  C15     0.00   0.0  0
 BLF  CONST_30  C22   C21  C20  C15   180.00   0.0  0
 BLF  CONST_31  N19   C17  N16  C15     0.00   0.0  0
 BLF  CONST_32  N19   C20  C15  N16     0.00   0.0  0
 BLF  CONST_33  C21   C20  C15  N16   180.00   0.0  0
 BLF  CONST_34  C20   N19  C17  N16     0.00   0.0  0
 BLF  CONST_35  C20   C15  N16  C17     0.00   0.0  0
 BLF  CONST_36  C21   C20  N19  C17   180.00   0.0  0
 BLF  CONST_37  C30   C21  C20  N19   180.00   0.0  0
 BLF  CONST_38  C22   C21  C20  N19     0.00   0.0  0
 BLF  CONST_39  C28   C30  C21  C20   180.00   0.0  0
 BLF  CONST_40  C24   C22  C21  C20   180.00   0.0  0
 BLF  CONST_41  C26   C28  C30  C21     0.00   0.0  0
 BLF  CONST_42  C26   C24  C22  C21     0.00   0.0  0
 BLF  CONST_43  C28   C30  C21  C22     0.00   0.0  0
 BLF  CONST_44  C28   C26  C24  C22     0.00   0.0  0
 BLF  CONST_45  C30   C21  C22  C24     0.00   0.0  0
 BLF  CONST_46  C30   C28  C26  C24     0.00   0.0  0
 BLF  CONST_47  C40   C38  C36  C35     0.00   0.0  0
 BLF  CONST_48  C40   C41  C43  C35     0.00   0.0  0
 BLF  CONST_49  C41   C43  C35  C36     0.00   0.0  0
 BLF  CONST_50  C41   C40  C38  C36     0.00   0.0  0
 BLF  CONST_51  C43   C35  C36  C38     0.00   0.0  0
 BLF  CONST_52  C43   C41  C40  C38     0.00   0.0  0
 BLF  CONST_53  C11   C13  C2   CL1   180.00   0.0  0
 BLF  CONST_54  C5    C3   C2   CL1   180.00   0.0  0
 BLF  CONST_55  C36   C38  C40  CL2   180.00   0.0  0
 BLF  CONST_56  C43   C41  C40  CL2   180.00   0.0  0
 BLF  CONST_57  C46   C8   N6   C5    180.00   0.0  0
 BLF  CONST_58  C32   N16  C15  C9      0.00   0.0  0
 BLF  CONST_59  C46   C8   C9   C10   180.00   0.0  0
 BLF  CONST_60  C46   C8   C9   C15     0.00   0.0  0
 BLF  CONST_61  C32   N16  C17  N19   180.00   0.0  0
 BLF  CONST_62  C32   N16  C15  C20   180.00   0.0  0
 BLF  CONST_63  C38   C36  C35  C32   180.00   0.0  0
 BLF  CONST_64  C41   C43  C35  C32   180.00   0.0  0
 BLF  CONST_65  H11   C11  C13  C2    180.00   0.0  0
 BLF  CONST_66  H13   C13  C2   C3    180.00   0.0  0
 BLF  CONST_67  HN6   N6   C5   C3      0.00   0.0  0
 BLF  CONST_68  H3    C3   C5   N6      0.00   0.0  0
 BLF  CONST_69  H17   C17  N16  C15   180.00   0.0  0
 BLF  CONST_70  H30   C30  C21  C20     0.00   0.0  0
 BLF  CONST_71  H22   C22  C21  C20     0.00   0.0  0
 BLF  CONST_72  H28   C28  C30  C21   180.00   0.0  0
 BLF  CONST_73  H24   C24  C22  C21   180.00   0.0  0
 BLF  CONST_74  H26   C26  C24  C22   180.00   0.0  0
 BLF  CONST_75  H38   C38  C36  C35   180.00   0.0  0
 BLF  CONST_76  H41   C41  C43  C35   180.00   0.0  0
 BLF  CONST_77  H43   C43  C35  C36   180.00   0.0  0
 BLF  CONST_78  H36   C36  C38  C40   180.00   0.0  0
 BLF  CONST_79  C50   N48  C46  C8    180.00   0.0  0
 BLF  CONST_80  HN48  N48  C46  C8      0.00   0.0  0
 BLF  CONST_81  C50   N48  C46  O47     0.00   0.0  0
 BLF  Var_01    O63   C60  C57  N56    57.22  30.0  1
 BLF  Var_02    O63   C64  C67  N56   -57.68  30.0  1
 BLF  Var_03    C64   C67  N56  C57    56.88  30.0  1
 BLF  Var_04    C67   N56  C57  C60   -56.68  30.0  1
 BLF  Var_05    C67   C64  O63  C60    57.37  30.0  1
 BLF  Var_06    C35   C32  N16  C15    57.63  30.0  2
 BLF  Var_07    C36   C35  C32  N16  -118.93  30.0  2
 BLF  Var_08    N48   C46  C8   N6    -24.86  30.0  2
 BLF  Var_09    C57   N56  C53  C50   -78.00  30.0  1
 BLF  Var_10    N56   C53  C50  N48   178.73  30.0  1
 BLF  Var_11    C53   C50  N48  C46   -87.49  30.0  1

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
 BLF  plan-1  C9    0.020
 BLF  plan-1  C15   0.020
 BLF  plan-1  N16   0.020
 BLF  plan-1  C17   0.020
 BLF  plan-1  N19   0.020
 BLF  plan-1  C20   0.020
 BLF  plan-1  C21   0.020
 BLF  plan-1  C32   0.020
 BLF  plan-1  H17   0.020
 BLF  plan-2  C20   0.020
 BLF  plan-2  C21   0.020
 BLF  plan-2  C22   0.020
 BLF  plan-2  C24   0.020
 BLF  plan-2  C26   0.020
 BLF  plan-2  C28   0.020
 BLF  plan-2  C30   0.020
 BLF  plan-2  H22   0.020
 BLF  plan-2  H24   0.020
 BLF  plan-2  H26   0.020
 BLF  plan-2  H28   0.020
 BLF  plan-2  H30   0.020
 BLF  plan-3  CL2   0.020
 BLF  plan-3  C32   0.020
 BLF  plan-3  C35   0.020
 BLF  plan-3  C36   0.020
 BLF  plan-3  C38   0.020
 BLF  plan-3  C40   0.020
 BLF  plan-3  C41   0.020
 BLF  plan-3  C43   0.020
 BLF  plan-3  H36   0.020
 BLF  plan-3  H38   0.020
 BLF  plan-3  H41   0.020
 BLF  plan-3  H43   0.020
 BLF  plan-4  CL1   0.020
 BLF  plan-4  C2    0.020
 BLF  plan-4  C3    0.020
 BLF  plan-4  C5    0.020
 BLF  plan-4  N6    0.020
 BLF  plan-4  C8    0.020
 BLF  plan-4  C9    0.020
 BLF  plan-4  C10   0.020
 BLF  plan-4  C11   0.020
 BLF  plan-4  C13   0.020
 BLF  plan-4  C15   0.020
 BLF  plan-4  C46   0.020
 BLF  plan-4  H3    0.020
 BLF  plan-4  H11   0.020
 BLF  plan-4  H13   0.020
 BLF  plan-4  HN6   0.020
 BLF  plan-5  C8    0.020
 BLF  plan-5  C46   0.020
 BLF  plan-5  O47   0.020
 BLF  plan-5  N48   0.020
 BLF  plan-5  C50   0.020
 BLF  plan-5  HN48  0.020

