# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:49:45 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4
#
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
 6JQ  6JQ  N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide  ligand  75  41  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6JQ
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
 6JQ  C1   C  CR6   0   0.047    1.8830   3.9412   0.6000
 6JQ  C2   C  CR16  0  -0.295    3.2037   4.2600   0.8799
 6JQ  C6   C  CR6   0  -0.055    6.8920  -0.3136   0.5241
 6JQ  C9   C  CR6   0   0.327    8.2924  -2.7269   0.4005
 6JQ  C12  C  CR6   0   0.342    8.9584  -1.5139   0.1783
 6JQ  C15  C  CR6   0   0.326    1.6038   2.6143   0.2452
 6JQ  C18  C  CR16  0  -0.291   -2.5495   2.3819  -0.6955
 6JQ  C21  C  CR6   0   0.241   -6.3690  -0.1991  -1.6506
 6JQ  C29  C  CR16  0  -0.176   -4.2314  -1.2581  -1.9409
 6JQ  C30  C  CR66  0   0.100   -3.6272  -0.0479  -1.5306
 6JQ  C31  C  CR16  0  -0.343   -2.2325   0.1156  -1.4417
 6JQ  C16  C  C     0   0.522   -0.2022   1.4008  -0.9310
 6JQ  N1   N  NH1   0  -0.759    0.2632   2.2711  -0.0010
 6JQ  C14  C  CR16  0  -0.410    2.6172   1.6696   0.1822
 6JQ  C4   C  CR6   0   0.391    3.9400   2.0200   0.4573
 6JQ  N    N  NH1   0  -0.770    4.8760   0.9841   0.3728
 6JQ  C5   C  C     0   0.537    6.2128   1.0117   0.6036
 6JQ  C13  C  CR16  0  -0.389    8.2567  -0.3234   0.2488
 6JQ  O2   O  O2    0  -0.479   10.2814  -1.4725  -0.0984
 6JQ  C11  C  CH2   0  -0.230   10.9799  -2.6663   0.2259
 6JQ  C10  C  CH2   0  -0.225   10.2148  -3.8670  -0.2730
 6JQ  O1   O  O2    0  -0.473    8.9265  -3.9128   0.3284
 6JQ  C8   C  CR16  0  -0.351    6.9381  -2.7152   0.7087
 6JQ  C7   C  CR16  0  -0.303    6.2416  -1.5218   0.7730
 6JQ  O    O  O     0  -0.465    6.8377   2.0306   0.8484
 6JQ  C3   C  CR16  0  -0.317    4.2355   3.3343   0.8106
 6JQ  C    C  CH3   0  -0.756    0.8019   4.9794   0.6622
 6JQ  C17  C  CR6   0  -0.038   -1.6905   1.3028  -1.0140
 6JQ  C20  C  CR66  0   0.202   -4.4843   1.0291  -1.2021
 6JQ  C19  C  CR16  0  -0.292   -3.9069   2.2512  -0.7919
 6JQ  C28  C  CR16  0  -0.332   -5.5901  -1.3338  -1.9980
 6JQ  N2   N  N     0  -0.449   -5.8323   0.9333  -1.2714
 6JQ  H1   H  HCR6  0   0.255    3.4465   5.2792   1.1548
 6JQ  H2   H  HCR6  0   0.259   -2.1469   3.3427  -0.3992
 6JQ  H4   H  HCR6  0   0.273   -3.6126  -2.1063  -2.2067
 6JQ  H5   H  HCR6  0   0.268   -1.5909  -0.7176  -1.7010
 6JQ  H6   H  HNH1  0   0.419   -0.4186   2.7428   0.5724
 6JQ  H7   H  HCR6  0   0.281    2.3844   0.6430  -0.0630
 6JQ  H8   H  HNH1  0   0.422    4.4914   0.1048   0.0649
 6JQ  H9   H  HCR6  0   0.271    8.7877   0.6046   0.0776
 6JQ  H10  H  HCH2  0   0.265   11.9552  -2.6094  -0.2544
 6JQ  H11  H  HCH2  0   0.247   11.1289  -2.7308   1.3089
 6JQ  H12  H  HCH2  0   0.249   10.1154  -3.8336  -1.3626
 6JQ  H13  H  HCH2  0   0.265   10.7280  -4.7877  -0.0006
 6JQ  H14  H  HCR6  0   0.277    6.4351  -3.6541   0.9023
 6JQ  H15  H  HCR6  0   0.260    5.1935  -1.5585   1.0401
 6JQ  H16  H  HCR6  0   0.280    5.2423   3.6471   1.0284
 6JQ  H17  H  HCH3  0   0.249    0.0767   4.7808   1.4562
 6JQ  H18  H  HCH3  0   0.263    1.2247   5.9631   0.8577
 6JQ  H19  H  HCH3  0   0.252    0.2461   5.0385  -0.2759
 6JQ  H20  H  HCR6  0   0.268   -4.5591   3.0827  -0.5588
 6JQ  H21  H  HCR6  0   0.270   -6.0836  -2.2442  -2.3111
 6JQ  C23  C  CH2   0  -0.448   -8.3987  -0.7689  -0.3089
 6JQ  C24  C  CH2   0  -0.255   -9.9110  -0.9368  -0.3348
 6JQ  N3   N  NT    0  -0.428  -10.4632  -1.2856   0.9535
 6JQ  C26  C  CH2   0  -0.273  -11.9156  -1.2880   0.9688
 6JQ  C27  C  CH2   0  -0.465  -12.2660  -1.9431   2.3038
 6JQ  C32  C  CH2   0  -0.463  -11.0511  -2.8453   2.6091
 6JQ  C33  C  CH2   0  -0.281  -10.0947  -2.6049   1.4382
 6JQ  H3   H  HCH2  0   0.250   -8.2888   0.6782  -1.9088
 6JQ  H22  H  HCH2  0   0.246   -8.1803  -0.9977  -2.4424
 6JQ  H23  H  HCH2  0   0.238   -7.9165  -1.7129  -0.0399
 6JQ  H24  H  HCH2  0   0.231   -8.1278  -0.0437   0.4630
 6JQ  H25  H  HCH2  0   0.227  -10.3660   0.0068  -0.6522
 6JQ  H26  H  HCH2  0   0.184  -10.1795  -1.6859  -1.1029
 6JQ  H27  H  HCH2  0   0.231  -12.3077  -0.2737   0.8660
 6JQ  H28  H  HCH2  0   0.187  -12.3272  -1.8822   0.1343
 6JQ  H29  H  HCH2  0   0.233  -12.3919  -1.1898   3.0822
 6JQ  H30  H  HCH2  0   0.232  -13.2003  -2.5006   2.2426
 6JQ  H31  H  HCH2  0   0.234  -10.5862  -2.5610   3.5536
 6JQ  H32  H  HCH2  0   0.233  -11.3206  -3.8978   2.6905
 6JQ  H33  H  HCH2  0   0.188  -10.2413  -3.3729   0.6585
 6JQ  H34  H  HCH2  0   0.233   -9.0460  -2.6464   1.7372
 6JQ  C22  C  CH2   0  -0.504   -7.8648  -0.2975  -1.6643
 6JQ  O3   O  O     0  -0.460    0.5193   0.7265  -1.6448

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
 6JQ  C28  C21  aromatic  1.420  0.020  1.420
 6JQ  C28  C29  aromatic  1.362  0.020  1.362
 6JQ  C21  N2   aromatic  1.309  0.020  1.309
 6JQ  C29  C30  aromatic  1.413  0.020  1.413
 6JQ  N2   C20  aromatic  1.353  0.020  1.353
 6JQ  C30  C20  aromatic  1.415  0.020  1.415
 6JQ  C30  C31  aromatic  1.407  0.020  1.407
 6JQ  C20  C19  aromatic  1.412  0.020  1.412
 6JQ  C31  C17  aromatic  1.373  0.020  1.373
 6JQ  C19  C18  aromatic  1.367  0.020  1.367
 6JQ  C    C1   single    1.500  0.020  1.500
 6JQ  C17  C18  aromatic  1.416  0.020  1.416
 6JQ  C17  C16  single    1.494  0.020  1.494
 6JQ  N1   C16  single    1.356  0.020  1.356
 6JQ  N1   C15  single    1.406  0.020  1.406
 6JQ  C1   C15  aromatic  1.402  0.020  1.402
 6JQ  C1   C2   aromatic  1.387  0.020  1.387
 6JQ  C16  O3   double    1.219  0.020  1.219
 6JQ  C15  C14  aromatic  1.387  0.020  1.387
 6JQ  C2   C3   aromatic  1.388  0.020  1.388
 6JQ  C14  C4   aromatic  1.396  0.020  1.396
 6JQ  C3   C4   aromatic  1.393  0.020  1.393
 6JQ  C4   N    single    1.399  0.020  1.399
 6JQ  N    C5   single    1.357  0.020  1.357
 6JQ  C5   O    double    1.220  0.020  1.220
 6JQ  C5   C6   single    1.491  0.020  1.491
 6JQ  C7   C6   aromatic  1.395  0.020  1.395
 6JQ  C7   C8   aromatic  1.383  0.020  1.383
 6JQ  C6   C13  aromatic  1.392  0.020  1.392
 6JQ  C8   C9   aromatic  1.389  0.020  1.389
 6JQ  C13  C12  aromatic  1.384  0.020  1.384
 6JQ  C9   C12  aromatic  1.401  0.020  1.401
 6JQ  C9   O1   single    1.347  0.020  1.347
 6JQ  C12  O2   single    1.352  0.020  1.352
 6JQ  O1   C10  single    1.423  0.020  1.423
 6JQ  O2   C11  single    1.421  0.020  1.421
 6JQ  C10  C11  single    1.509  0.020  1.509
 6JQ  C2   H1   single    0.930  0.020  1.080
 6JQ  C18  H2   single    0.930  0.020  1.080
 6JQ  C29  H4   single    0.930  0.020  1.080
 6JQ  C31  H5   single    0.930  0.020  1.080
 6JQ  N1   H6   single    0.860  0.020  1.020
 6JQ  C14  H7   single    0.930  0.020  1.080
 6JQ  N    H8   single    0.860  0.020  1.020
 6JQ  C13  H9   single    0.930  0.020  1.080
 6JQ  C11  H10  single    0.970  0.020  1.090
 6JQ  C11  H11  single    0.970  0.020  1.090
 6JQ  C10  H12  single    0.970  0.020  1.090
 6JQ  C10  H13  single    0.970  0.020  1.090
 6JQ  C8   H14  single    0.930  0.020  1.080
 6JQ  C7   H15  single    0.930  0.020  1.080
 6JQ  C3   H16  single    0.930  0.020  1.080
 6JQ  C    H17  single    0.970  0.020  1.090
 6JQ  C    H18  single    0.970  0.020  1.090
 6JQ  C    H19  single    0.970  0.020  1.090
 6JQ  C19  H20  single    0.930  0.020  1.080
 6JQ  C28  H21  single    0.930  0.020  1.080
 6JQ  C21  C22  single    1.499  0.020  1.499
 6JQ  C22  C23  single    1.531  0.020  1.531
 6JQ  C23  C24  single    1.522  0.020  1.522
 6JQ  C24  N3   single    1.444  0.020  1.444
 6JQ  N3   C26  single    1.452  0.020  1.452
 6JQ  C26  C27  single    1.528  0.020  1.528
 6JQ  C27  C32  single    1.544  0.020  1.544
 6JQ  C32  C33  single    1.531  0.020  1.531
 6JQ  C33  N3   single    1.453  0.020  1.453
 6JQ  C22  H3   single    0.970  0.020  1.090
 6JQ  C22  H22  single    0.970  0.020  1.090
 6JQ  C23  H23  single    0.970  0.020  1.090
 6JQ  C23  H24  single    0.970  0.020  1.090
 6JQ  C24  H25  single    0.970  0.020  1.090
 6JQ  C24  H26  single    0.970  0.020  1.090
 6JQ  C26  H27  single    0.970  0.020  1.090
 6JQ  C26  H28  single    0.970  0.020  1.090
 6JQ  C27  H29  single    0.970  0.020  1.090
 6JQ  C27  H30  single    0.970  0.020  1.090
 6JQ  C32  H31  single    0.970  0.020  1.090
 6JQ  C32  H32  single    0.970  0.020  1.090
 6JQ  C33  H33  single    0.970  0.020  1.090
 6JQ  C33  H34  single    0.970  0.020  1.090

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
 6JQ  C    C1   C15  121.47  3.000
 6JQ  C15  C1   C2   117.28  3.000
 6JQ  C    C1   C2   121.24  3.000
 6JQ  H1   C2   C3   118.27  3.000
 6JQ  H1   C2   C1   118.74  3.000
 6JQ  C3   C2   C1   122.98  3.000
 6JQ  C7   C6   C13  119.10  3.000
 6JQ  C13  C6   C5   117.60  3.000
 6JQ  C7   C6   C5   123.23  3.000
 6JQ  C8   C9   O1   118.58  3.000
 6JQ  O1   C9   C12  122.00  3.000
 6JQ  C8   C9   C12  119.42  3.000
 6JQ  O2   C12  C13  118.69  3.000
 6JQ  O2   C12  C9   121.59  3.000
 6JQ  C13  C12  C9   119.71  3.000
 6JQ  C14  C15  N1   121.51  3.000
 6JQ  C14  C15  C1   120.72  3.000
 6JQ  N1   C15  C1   117.74  3.000
 6JQ  H2   C18  C19  118.24  3.000
 6JQ  H2   C18  C17  120.81  3.000
 6JQ  C19  C18  C17  120.92  3.000
 6JQ  C22  C21  N2   117.94  3.000
 6JQ  C22  C21  C28  119.53  3.000
 6JQ  N2   C21  C28  122.50  3.000
 6JQ  H4   C29  C28  121.07  3.000
 6JQ  H4   C29  C30  119.84  3.000
 6JQ  C28  C29  C30  119.09  3.000
 6JQ  C20  C30  C31  119.82  3.000
 6JQ  C31  C30  C29  122.78  3.000
 6JQ  C20  C30  C29  117.40  3.000
 6JQ  H5   C31  C17  120.38  3.000
 6JQ  H5   C31  C30  118.86  3.000
 6JQ  C17  C31  C30  120.75  3.000
 6JQ  C17  C16  N1   114.97  3.000
 6JQ  N1   C16  O3   123.62  3.000
 6JQ  C17  C16  O3   121.40  3.000
 6JQ  H6   N1   C16  117.28  3.000
 6JQ  H6   N1   C15  115.55  3.000
 6JQ  C16  N1   C15  127.17  3.000
 6JQ  H7   C14  C4   119.16  3.000
 6JQ  H7   C14  C15  119.99  3.000
 6JQ  C4   C14  C15  120.84  3.000
 6JQ  C3   C4   N    124.91  3.000
 6JQ  N    C4   C14  115.87  3.000
 6JQ  C3   C4   C14  119.20  3.000
 6JQ  H8   N    C5   116.46  3.000
 6JQ  H8   N    C4   114.16  3.000
 6JQ  C5   N    C4   129.34  3.000
 6JQ  O    C5   N    123.76  3.000
 6JQ  O    C5   C6   121.30  3.000
 6JQ  N    C5   C6   114.94  3.000
 6JQ  H9   C13  C12  118.73  3.000
 6JQ  H9   C13  C6   120.39  3.000
 6JQ  C12  C13  C6   120.87  3.000
 6JQ  C11  O2   C12  114.11  3.000
 6JQ  H11  C11  H10  108.51  3.000
 6JQ  H11  C11  C10  110.44  3.000
 6JQ  H10  C11  C10  110.49  3.000
 6JQ  H11  C11  O2   110.01  3.000
 6JQ  H10  C11  O2   107.21  3.000
 6JQ  C10  C11  O2   110.12  3.000
 6JQ  H13  C10  H12  108.52  3.000
 6JQ  H13  C10  O1   107.09  3.000
 6JQ  H12  C10  O1   109.85  3.000
 6JQ  H13  C10  C11  110.56  3.000
 6JQ  H12  C10  C11  110.55  3.000
 6JQ  O1   C10  C11  110.19  3.000
 6JQ  C10  O1   C9   114.87  3.000
 6JQ  H14  C8   C7   120.40  3.000
 6JQ  H14  C8   C9   119.04  3.000
 6JQ  C7   C8   C9   120.56  3.000
 6JQ  H15  C7   C8   118.02  3.000
 6JQ  H15  C7   C6   121.68  3.000
 6JQ  C8   C7   C6   120.29  3.000
 6JQ  H16  C3   C4   121.59  3.000
 6JQ  H16  C3   C2   119.43  3.000
 6JQ  C4   C3   C2   118.98  3.000
 6JQ  H19  C    H18  107.65  3.000
 6JQ  H19  C    H17  107.22  3.000
 6JQ  H18  C    H17  106.94  3.000
 6JQ  H19  C    C1   111.64  3.000
 6JQ  H18  C    C1   110.67  3.000
 6JQ  H17  C    C1   112.47  3.000
 6JQ  C16  C17  C31  117.85  3.000
 6JQ  C16  C17  C18  122.83  3.000
 6JQ  C31  C17  C18  119.31  3.000
 6JQ  N2   C20  C19  118.91  3.000
 6JQ  C19  C20  C30  118.58  3.000
 6JQ  N2   C20  C30  122.52  3.000
 6JQ  H20  C19  C20  118.75  3.000
 6JQ  H20  C19  C18  120.65  3.000
 6JQ  C20  C19  C18  120.61  3.000
 6JQ  H21  C28  C29  120.93  3.000
 6JQ  H21  C28  C21  119.55  3.000
 6JQ  C29  C28  C21  119.52  3.000
 6JQ  C20  N2   C21  118.98  3.000
 6JQ  H24  C23  H23  106.84  3.000
 6JQ  H24  C23  C24  109.36  3.000
 6JQ  H23  C23  C24  110.31  3.000
 6JQ  H24  C23  C22  109.53  3.000
 6JQ  H23  C23  C22  109.25  3.000
 6JQ  C24  C23  C22  111.43  3.000
 6JQ  H26  C24  H25  106.36  3.000
 6JQ  H26  C24  N3   111.29  3.000
 6JQ  H25  C24  N3   107.93  3.000
 6JQ  H26  C24  C23  109.13  3.000
 6JQ  H25  C24  C23  108.84  3.000
 6JQ  N3   C24  C23  113.04  3.000
 6JQ  C33  N3   C26  104.39  3.000
 6JQ  C33  N3   C24  114.82  3.000
 6JQ  C26  N3   C24  113.09  3.000
 6JQ  H28  C26  H27  107.14  3.000
 6JQ  H28  C26  C27  110.13  3.000
 6JQ  H27  C26  C27  113.46  3.000
 6JQ  H28  C26  N3   111.45  3.000
 6JQ  H27  C26  N3   110.88  3.000
 6JQ  C27  C26  N3   103.85  3.000
 6JQ  H30  C27  H29  107.12  3.000
 6JQ  H30  C27  C32  112.76  3.000
 6JQ  H29  C27  C32  110.69  3.000
 6JQ  H30  C27  C26  111.53  3.000
 6JQ  H29  C27  C26  110.74  3.000
 6JQ  C32  C27  C26  104.06  3.000
 6JQ  H32  C32  H31  107.01  3.000
 6JQ  H32  C32  C33  111.31  3.000
 6JQ  H31  C32  C33  110.81  3.000
 6JQ  H32  C32  C27  112.62  3.000
 6JQ  H31  C32  C27  110.76  3.000
 6JQ  C33  C32  C27  104.40  3.000
 6JQ  H34  C33  H33  107.13  3.000
 6JQ  H34  C33  C32  112.64  3.000
 6JQ  H33  C33  C32  110.36  3.000
 6JQ  H34  C33  N3   111.69  3.000
 6JQ  H33  C33  N3   111.24  3.000
 6JQ  C32  C33  N3   103.85  3.000
 6JQ  H22  C22  H3   107.51  3.000
 6JQ  H22  C22  C23  109.40  3.000
 6JQ  H3   C22  C23  109.76  3.000
 6JQ  H22  C22  C21  109.66  3.000
 6JQ  H3   C22  C21  109.32  3.000
 6JQ  C23  C22  C21  111.10  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
 6JQ  CONST_01  C4   C14  C15  C1      0.00   0.0  0
 6JQ  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 6JQ  CONST_03  C14  C15  C1   C2      0.00   0.0  0
 6JQ  CONST_04  C14  C4   C3   C2      0.00   0.0  0
 6JQ  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 6JQ  CONST_06  C9   C12  C13  C6      0.00   0.0  0
 6JQ  CONST_07  C7   C6   C13  C12     0.00   0.0  0
 6JQ  CONST_08  C7   C8   C9   C12     0.00   0.0  0
 6JQ  CONST_09  C3   C2   C1   C15     0.00   0.0  0
 6JQ  CONST_10  C3   C4   C14  C15     0.00   0.0  0
 6JQ  CONST_11  N2   C20  C19  C18   180.00   0.0  0
 6JQ  CONST_12  C30  C20  C19  C18     0.00   0.0  0
 6JQ  CONST_13  C30  C31  C17  C18     0.00   0.0  0
 6JQ  CONST_14  C30  C29  C28  C21     0.00   0.0  0
 6JQ  CONST_15  C30  C20  N2   C21     0.00   0.0  0
 6JQ  CONST_16  C19  C20  N2   C21   180.00   0.0  0
 6JQ  CONST_17  N2   C21  C28  C29     0.00   0.0  0
 6JQ  CONST_18  N2   C20  C30  C29     0.00   0.0  0
 6JQ  CONST_19  C19  C20  C30  C29   180.00   0.0  0
 6JQ  CONST_20  C17  C31  C30  C29   180.00   0.0  0
 6JQ  CONST_21  C28  C29  C30  C31   180.00   0.0  0
 6JQ  CONST_22  N2   C20  C30  C31   180.00   0.0  0
 6JQ  CONST_23  C19  C20  C30  C31     0.00   0.0  0
 6JQ  CONST_24  C19  C18  C17  C31     0.00   0.0  0
 6JQ  CONST_25  C8   C7   C6   C13     0.00   0.0  0
 6JQ  CONST_26  C8   C9   C12  C13     0.00   0.0  0
 6JQ  CONST_27  C20  C30  C31  C17     0.00   0.0  0
 6JQ  CONST_28  C20  C19  C18  C17     0.00   0.0  0
 6JQ  CONST_29  C28  C21  N2   C20     0.00   0.0  0
 6JQ  CONST_30  C28  C29  C30  C20     0.00   0.0  0
 6JQ  CONST_31  N1   C15  C1   C2    180.00   0.0  0
 6JQ  CONST_32  N    C4   C3   C2    180.00   0.0  0
 6JQ  CONST_33  C5   C6   C13  C12   180.00   0.0  0
 6JQ  CONST_34  N    C4   C14  C15   180.00   0.0  0
 6JQ  CONST_35  C22  C21  C28  C29   180.00   0.0  0
 6JQ  CONST_36  C16  C17  C31  C30   180.00   0.0  0
 6JQ  CONST_37  C19  C18  C17  C16   180.00   0.0  0
 6JQ  CONST_38  C4   C14  C15  N1    180.00   0.0  0
 6JQ  CONST_39  C    C1   C15  C14   180.00   0.0  0
 6JQ  CONST_40  C8   C7   C6   C5    180.00   0.0  0
 6JQ  CONST_41  C    C1   C2   C3    180.00   0.0  0
 6JQ  CONST_42  C22  C21  N2   C20   180.00   0.0  0
 6JQ  CONST_43  H7   C14  C15  C1    180.00   0.0  0
 6JQ  CONST_44  H16  C3   C2   C1    180.00   0.0  0
 6JQ  CONST_45  H14  C8   C7   C6    180.00   0.0  0
 6JQ  CONST_46  H15  C7   C8   C9    180.00   0.0  0
 6JQ  CONST_47  H9   C13  C12  C9    180.00   0.0  0
 6JQ  CONST_48  H1   C2   C1   C15   180.00   0.0  0
 6JQ  CONST_49  H5   C31  C17  C18   180.00   0.0  0
 6JQ  CONST_50  H4   C29  C28  C21   180.00   0.0  0
 6JQ  CONST_51  H21  C28  C29  C30   180.00   0.0  0
 6JQ  CONST_52  H20  C19  C20  C30   180.00   0.0  0
 6JQ  CONST_53  H2   C18  C17  C31   180.00   0.0  0
 6JQ  CONST_54  C4   N    C5   C6    180.00   0.0  0
 6JQ  CONST_55  C17  C16  N1   C15   180.00   0.0  0
 6JQ  CONST_58  C5   N    C4   C14   180.00   0.0  0
 6JQ  CONST_59  C3   C4   N    C5      0.00   0.0  0
 6JQ  CONST_61  H8   N    C4   C14     0.00   0.0  0
 6JQ  CONST_62  O3   C16  N1   C15     0.00   0.0  0
 6JQ  CONST_63  O    C5   N    C4      0.00   0.0  0
 6JQ  Var_01    C11  C10  O1   C9     42.78  30.0  1
 6JQ  Var_02    C10  C11  O2   C12    46.18  30.0  1
 6JQ  Var_03    O1   C10  C11  O2    -60.02  30.0  1
 6JQ  Var_04    C8   C9   O1   C10   166.71  30.0  1
 6JQ  Var_05    C32  C27  C26  N3    -26.63  30.0  1
 6JQ  Var_06    C27  C32  C33  N3     24.51  30.0  1
 6JQ  Var_07    C32  C33  N3   C26   -42.57  30.0  1
 6JQ  Var_08    C33  C32  C27  C26     1.26  30.0  1
 6JQ  Var_09    C33  N3   C26  C27    43.50  30.0  1
 6JQ  Var_10    N1   C16  C17  C18    29.33  30.0  2
 6JQ  Var_11    C7   C6   C5   N     -26.67  30.0  2
 6JQ  Var_12    C23  C22  C21  C28    88.90  30.0  2
 6JQ  Var_13    C26  N3   C24  C23   173.00  30.0  3
 6JQ  Var_14    H17  C    C1   C2   -114.55  30.0  2
 6JQ  Var_15    C24  C23  C22  C21  -177.22  30.0  3
 6JQ  Var_16    N3   C24  C23  C22  -175.71  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
 6JQ  plan-1  C1   0.020
 6JQ  plan-1  C2   0.020
 6JQ  plan-1  C15  0.020
 6JQ  plan-1  N1   0.020
 6JQ  plan-1  C14  0.020
 6JQ  plan-1  C4   0.020
 6JQ  plan-1  N    0.020
 6JQ  plan-1  C3   0.020
 6JQ  plan-1  C    0.020
 6JQ  plan-1  H1   0.020
 6JQ  plan-1  H7   0.020
 6JQ  plan-1  H16  0.020
 6JQ  plan-2  C6   0.020
 6JQ  plan-2  C9   0.020
 6JQ  plan-2  C12  0.020
 6JQ  plan-2  C5   0.020
 6JQ  plan-2  C13  0.020
 6JQ  plan-2  O2   0.020
 6JQ  plan-2  O1   0.020
 6JQ  plan-2  C8   0.020
 6JQ  plan-2  C7   0.020
 6JQ  plan-2  H9   0.020
 6JQ  plan-2  H14  0.020
 6JQ  plan-2  H15  0.020
 6JQ  plan-3  C18  0.020
 6JQ  plan-3  C21  0.020
 6JQ  plan-3  C29  0.020
 6JQ  plan-3  C30  0.020
 6JQ  plan-3  C31  0.020
 6JQ  plan-3  C16  0.020
 6JQ  plan-3  C17  0.020
 6JQ  plan-3  C20  0.020
 6JQ  plan-3  C19  0.020
 6JQ  plan-3  C28  0.020
 6JQ  plan-3  N2   0.020
 6JQ  plan-3  H2   0.020
 6JQ  plan-3  H4   0.020
 6JQ  plan-3  H5   0.020
 6JQ  plan-3  H20  0.020
 6JQ  plan-3  H21  0.020
 6JQ  plan-3  C22  0.020
 6JQ  plan-4  C6   0.020
 6JQ  plan-4  C4   0.020
 6JQ  plan-4  N    0.020
 6JQ  plan-4  C5   0.020
 6JQ  plan-4  O    0.020
 6JQ  plan-4  H8   0.020
 6JQ  plan-5  C15  0.020
 6JQ  plan-5  C16  0.020
 6JQ  plan-5  N1   0.020
 6JQ  plan-5  C17  0.020
 6JQ  plan-5  H6   0.020
 6JQ  plan-5  O3   0.020

