# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:34:46 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5cccc(C(=O)Nc6sc7ccccc7n6)c5C4
#
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
 RQ7  RQ7  '6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid'  ligand  68  43  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQ7
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
 RQ7  N1   N  NT    0  -0.521   0.0659  -1.9855   9.2433
 RQ7  N3   N  N     0  -0.445   5.2731  -6.0289   5.7612
 RQ7  C4   C  CR6   0   0.050   1.0929  -2.1258   7.0120
 RQ7  C5   C  CR6   0   0.076  -0.0826  -1.6106   6.4695
 RQ7  C6   C  CR16  0  -0.290  -0.2305  -1.5314   5.0852
 RQ7  C7   C  CH2   0  -0.339   1.2806  -2.2441   8.5080
 RQ7  C8   C  CH2   0  -0.325  -0.7082  -0.8573   8.7624
 RQ7  C13  C  CR56  0  -0.234   7.0887  -5.7152   7.2054
 RQ7  C15  C  CR16  0  -0.259   8.3204  -8.0225   6.3434
 RQ7  C17  C  CR16  0  -0.283   8.3106  -6.0639   7.7665
 RQ7  C20  C  CR16  0  -0.193   0.7007  -3.6212  12.4604
 RQ7  C21  C  CR6   0   0.040  -0.4803  -3.2986  13.1408
 RQ7  C22  C  CR6   0   0.088  -1.3817  -2.5267  12.4152
 RQ7  C24  C  CR5   0  -0.172  -0.6627  -3.7036  14.5329
 RQ7  C26  C  CR15  0   0.034  -0.3814  -4.9348  15.0865
 RQ7  C28  C  CR6   0   0.209   1.0056  -5.8027  17.8899
 RQ7  C1   C  CR16  0  -0.243   0.7637  -1.9669   4.2307
 RQ7  C2   C  CR16  0  -0.293   1.9283  -2.5001   4.7611
 RQ7  C3   C  CR6   0  -0.052   2.0965  -2.5768   6.1388
 RQ7  C9   C  CH2   0  -0.497  -1.1995  -1.1485   7.3610
 RQ7  O1   O  O     0  -0.433   4.0350  -2.5896   7.5404
 RQ7  N2   N  NH1   0  -0.695   3.7991  -4.2714   6.0645
 RQ7  C11  C  CR5   0   0.301   4.9640  -4.9312   6.3575
 RQ7  C12  C  CR56  0   0.350   6.4775  -6.5044   6.2205
 RQ7  S1   S  S2    0   0.229   6.0900  -4.3354   7.5539
 RQ7  C14  C  CR16  0  -0.314   7.1042  -7.6723   5.7865
 RQ7  C16  C  CR16  0  -0.269   8.9199  -7.2263   7.3245
 RQ7  C18  C  CR6   0   0.550  -0.0605  -2.4226  10.5321
 RQ7  C19  C  CR16  0  -0.394   0.9234  -3.2076  11.1704
 RQ7  N4   N  N     0  -0.485  -1.1719  -2.0930  11.1812
 RQ7  O2   O  O     0  -0.425  -3.1416  -0.9783  12.8505
 RQ7  O3   O  OH1   0  -0.577  -3.3737  -3.0995  13.5127
 RQ7  C25  C  CR15  0  -0.089  -1.1059  -2.9384  15.6310
 RQ7  N5   N  N     0  -0.275  -1.0993  -3.6407  16.7455
 RQ7  N6   N  NR5   0  -0.264  -0.6703  -4.8505  16.3969
 RQ7  C27  C  CH2   0  -0.407  -0.4192  -5.8566  17.4048
 RQ7  C29  C  CR16  0  -0.351   1.4660  -4.7339  18.6509
 RQ7  C30  C  CR16  0  -0.057   2.7929  -4.7202  19.0488
 RQ7  N7   N  N     0  -0.406   3.6623  -5.6787  18.7433
 RQ7  C31  C  CR16  0  -0.056   3.2193  -6.6973  18.0184
 RQ7  C32  C  CR16  0  -0.371   1.9097  -6.8054  17.5705
 RQ7  H1   H  HCR6  0   0.260  -1.1456  -1.1178   4.6789
 RQ7  H2   H  HCH2  0   0.269   1.6129  -3.2607   8.7205
 RQ7  H3   H  HCH2  0   0.262   2.0844  -1.5729   8.8337
 RQ7  H4   H  HCH2  0   0.238  -0.0881   0.0483   8.7666
 RQ7  H5   H  HCH2  0   0.280  -1.5449  -0.6865   9.4320
 RQ7  H7   H  HCR6  0   0.273   8.7755  -5.4483   8.5252
 RQ7  H8   H  HCR6  0   0.267   1.4689  -4.1893  12.9701
 RQ7  H9   H  HCR5  0   0.294  -0.0202  -5.8475  14.6391
 RQ7  H10  H  HCR6  0   0.266   0.6385  -1.8920   3.1591
 RQ7  H11  H  HCR6  0   0.274   2.7146  -2.8331   4.0952
 RQ7  H12  H  HCH2  0   0.257  -1.6640  -0.2539   6.9411
 RQ7  H13  H  HCH2  0   0.260  -1.9780  -1.9159   7.4012
 RQ7  H14  H  HNH1  0   0.437   3.2041  -4.7273   5.3858
 RQ7  H15  H  HCR6  0   0.263   6.6374  -8.2859   5.0269
 RQ7  H16  H  HCR6  0   0.263   9.8726  -7.5200   7.7447
 RQ7  H17  H  HCR6  0   0.279   1.8577  -3.4628  10.6937
 RQ7  H18  H  HOH1  0   0.488  -4.2228  -2.7885  13.8632
 RQ7  H19  H  HCR5  0   0.259  -1.4167  -1.9038  15.6417
 RQ7  H20  H  HCH2  0   0.300  -1.1172  -5.6846  18.2230
 RQ7  H21  H  HCH2  0   0.293  -0.6425  -6.8353  16.9817
 RQ7  H22  H  HCR6  0   0.270   0.8087  -3.9221  18.9343
 RQ7  H23  H  HCR6  0   0.267   3.1695  -3.8964  19.6448
 RQ7  H24  H  HCR6  0   0.267   3.9392  -7.4713  17.7765
 RQ7  H25  H  HCR6  0   0.273   1.6087  -7.6630  16.9821
 RQ7  C10  C  C     0   0.508   3.3814  -3.1169   6.6606
 RQ7  C23  C  C     0   0.456  -2.7144  -2.0989  12.9555
 RQ7  H6   H  HCR6  0   0.261   8.8166  -8.9262   6.0147

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
 RQ7  C1   C2   aromatic  1.386  0.020  1.386
 RQ7  C1   C6   aromatic  1.381  0.020  1.381
 RQ7  C2   C3   aromatic  1.390  0.020  1.390
 RQ7  C6   C5   aromatic  1.394  0.020  1.394
 RQ7  C14  C12  aromatic  1.395  0.020  1.395
 RQ7  C14  C15  aromatic  1.383  0.020  1.383
 RQ7  N3   C12  aromatic  1.374  0.020  1.374
 RQ7  N3   C11  aromatic  1.287  0.020  1.287
 RQ7  N2   C11  single    1.370  0.020  1.370
 RQ7  N2   C10  single    1.365  0.020  1.365
 RQ7  C12  C13  aromatic  1.402  0.020  1.402
 RQ7  C15  C16  aromatic  1.399  0.020  1.399
 RQ7  C11  S1   aromatic  1.748  0.020  1.748
 RQ7  C3   C10  single    1.488  0.020  1.488
 RQ7  C3   C4   aromatic  1.405  0.020  1.405
 RQ7  C5   C4   aromatic  1.393  0.020  1.393
 RQ7  C5   C9   single    1.502  0.020  1.502
 RQ7  C10  O1   double    1.216  0.020  1.216
 RQ7  C4   C7   single    1.512  0.020  1.512
 RQ7  C13  S1   aromatic  1.739  0.020  1.739
 RQ7  C13  C17  aromatic  1.389  0.020  1.389
 RQ7  C16  C17  aromatic  1.385  0.020  1.385
 RQ7  C9   C8   single    1.513  0.020  1.513
 RQ7  C7   N1   single    1.443  0.020  1.443
 RQ7  C8   N1   single    1.450  0.020  1.450
 RQ7  N1   C18  single    1.367  0.020  1.367
 RQ7  C18  N4   aromatic  1.329  0.020  1.329
 RQ7  C18  C19  aromatic  1.411  0.020  1.411
 RQ7  N4   C22  aromatic  1.325  0.020  1.325
 RQ7  C19  C20  aromatic  1.373  0.020  1.373
 RQ7  C22  C23  single    1.500  0.020  1.500
 RQ7  C22  C21  aromatic  1.391  0.020  1.391
 RQ7  C20  C21  aromatic  1.401  0.020  1.401
 RQ7  C23  O2   double    1.204  0.020  1.204
 RQ7  C23  O3   single    1.322  0.020  1.322
 RQ7  C21  C24  single    1.461  0.020  1.461
 RQ7  C24  C26  aromatic  1.379  0.020  1.379
 RQ7  C24  C25  aromatic  1.410  0.020  1.410
 RQ7  C26  N6   aromatic  1.345  0.020  1.345
 RQ7  C25  N5   aromatic  1.317  0.020  1.317
 RQ7  N6   N5   aromatic  1.330  0.020  1.330
 RQ7  N6   C27  single    1.446  0.020  1.446
 RQ7  C27  C28  single    1.506  0.020  1.506
 RQ7  C32  C28  aromatic  1.387  0.020  1.387
 RQ7  C32  C31  aromatic  1.388  0.020  1.388
 RQ7  C28  C29  aromatic  1.390  0.020  1.390
 RQ7  C31  N7   aromatic  1.326  0.020  1.326
 RQ7  C29  C30  aromatic  1.385  0.020  1.385
 RQ7  N7   C30  aromatic  1.330  0.020  1.330
 RQ7  C6   H1   single    0.930  0.020  1.080
 RQ7  C7   H2   single    0.970  0.020  1.090
 RQ7  C7   H3   single    0.970  0.020  1.090
 RQ7  C8   H4   single    0.970  0.020  1.090
 RQ7  C8   H5   single    0.970  0.020  1.090
 RQ7  C15  H6   single    0.930  0.020  1.080
 RQ7  C17  H7   single    0.930  0.020  1.080
 RQ7  C20  H8   single    0.930  0.020  1.080
 RQ7  C26  H9   single    0.930  0.020  1.080
 RQ7  C1   H10  single    0.930  0.020  1.080
 RQ7  C2   H11  single    0.930  0.020  1.080
 RQ7  C9   H12  single    0.970  0.020  1.090
 RQ7  C9   H13  single    0.970  0.020  1.090
 RQ7  N2   H14  single    0.860  0.020  1.020
 RQ7  C14  H15  single    0.930  0.020  1.080
 RQ7  C16  H16  single    0.930  0.020  1.080
 RQ7  C19  H17  single    0.930  0.020  1.080
 RQ7  O3   H18  single    0.850  0.020  0.980
 RQ7  C25  H19  single    0.930  0.020  1.080
 RQ7  C27  H20  single    0.970  0.020  1.090
 RQ7  C27  H21  single    0.970  0.020  1.090
 RQ7  C29  H22  single    0.930  0.020  1.080
 RQ7  C30  H23  single    0.930  0.020  1.080
 RQ7  C31  H24  single    0.930  0.020  1.080
 RQ7  C32  H25  single    0.930  0.020  1.080

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
 RQ7  C18  N1   C8   120.80  3.000
 RQ7  C18  N1   C7   120.06  3.000
 RQ7  C8   N1   C7   114.81  3.000
 RQ7  C12  N3   C11  110.54  3.000
 RQ7  C3   C4   C7   120.07  3.000
 RQ7  C7   C4   C5   121.25  3.000
 RQ7  C3   C4   C5   118.65  3.000
 RQ7  C9   C5   C6   119.54  3.000
 RQ7  C9   C5   C4   120.66  3.000
 RQ7  C6   C5   C4   119.80  3.000
 RQ7  H1   C6   C1   119.75  3.000
 RQ7  H1   C6   C5   118.92  3.000
 RQ7  C1   C6   C5   121.32  3.000
 RQ7  H3   C7   H2   106.82  3.000
 RQ7  H3   C7   C4   109.69  3.000
 RQ7  H2   C7   C4   107.67  3.000
 RQ7  H3   C7   N1   110.85  3.000
 RQ7  H2   C7   N1   108.92  3.000
 RQ7  C4   C7   N1   112.67  3.000
 RQ7  H5   C8   H4   107.66  3.000
 RQ7  H5   C8   C9   110.58  3.000
 RQ7  H4   C8   C9   110.22  3.000
 RQ7  H5   C8   N1   109.23  3.000
 RQ7  H4   C8   N1   109.82  3.000
 RQ7  C9   C8   N1   109.31  3.000
 RQ7  S1   C13  C12  109.70  3.000
 RQ7  S1   C13  C17  128.58  3.000
 RQ7  C12  C13  C17  121.73  3.000
 RQ7  H6   C15  C16  119.47  3.000
 RQ7  H6   C15  C14  119.51  3.000
 RQ7  C16  C15  C14  121.03  3.000
 RQ7  H7   C17  C16  120.81  3.000
 RQ7  H7   C17  C13  121.23  3.000
 RQ7  C16  C17  C13  117.96  3.000
 RQ7  H8   C20  C19  119.03  3.000
 RQ7  H8   C20  C21  119.36  3.000
 RQ7  C19  C20  C21  121.59  3.000
 RQ7  C24  C21  C22  124.74  3.000
 RQ7  C24  C21  C20  120.28  3.000
 RQ7  C22  C21  C20  114.88  3.000
 RQ7  C23  C22  N4   112.50  3.000
 RQ7  C23  C22  C21  123.09  3.000
 RQ7  N4   C22  C21  124.40  3.000
 RQ7  C25  C24  C26  103.66  3.000
 RQ7  C25  C24  C21  129.11  3.000
 RQ7  C26  C24  C21  127.19  3.000
 RQ7  H9   C26  N6   121.95  3.000
 RQ7  H9   C26  C24  131.10  3.000
 RQ7  N6   C26  C24  106.94  3.000
 RQ7  C32  C28  C29  117.76  3.000
 RQ7  C29  C28  C27  121.13  3.000
 RQ7  C32  C28  C27  121.10  3.000
 RQ7  H10  C1   C2   120.20  3.000
 RQ7  H10  C1   C6   120.52  3.000
 RQ7  C2   C1   C6   119.29  3.000
 RQ7  H11  C2   C3   120.31  3.000
 RQ7  H11  C2   C1   119.54  3.000
 RQ7  C3   C2   C1   120.14  3.000
 RQ7  C2   C3   C10  118.16  3.000
 RQ7  C10  C3   C4   121.02  3.000
 RQ7  C2   C3   C4   120.79  3.000
 RQ7  H13  C9   H12  106.62  3.000
 RQ7  H13  C9   C8   109.39  3.000
 RQ7  H12  C9   C8   109.67  3.000
 RQ7  H13  C9   C5   109.59  3.000
 RQ7  H12  C9   C5   109.88  3.000
 RQ7  C8   C9   C5   111.56  3.000
 RQ7  H14  N2   C11  115.24  3.000
 RQ7  H14  N2   C10  119.64  3.000
 RQ7  C11  N2   C10  125.03  3.000
 RQ7  S1   C11  N2   121.99  3.000
 RQ7  S1   C11  N3   116.95  3.000
 RQ7  N2   C11  N3   121.05  3.000
 RQ7  C14  C12  C13  119.60  3.000
 RQ7  C13  C12  N3   114.97  3.000
 RQ7  C14  C12  N3   125.43  3.000
 RQ7  C11  S1   C13   87.84  3.000
 RQ7  H15  C14  C12  119.96  3.000
 RQ7  H15  C14  C15  121.22  3.000
 RQ7  C12  C14  C15  118.82  3.000
 RQ7  H16  C16  C17  119.43  3.000
 RQ7  H16  C16  C15  119.70  3.000
 RQ7  C17  C16  C15  120.87  3.000
 RQ7  N4   C18  C19  120.01  3.000
 RQ7  C19  C18  N1   122.68  3.000
 RQ7  N4   C18  N1   117.31  3.000
 RQ7  H17  C19  C18  122.35  3.000
 RQ7  H17  C19  C20  118.96  3.000
 RQ7  C18  C19  C20  118.65  3.000
 RQ7  C18  N4   C22  120.42  3.000
 RQ7  H18  O3   C23  110.26  3.000
 RQ7  H19  C25  N5   120.24  3.000
 RQ7  H19  C25  C24  128.17  3.000
 RQ7  N5   C25  C24  111.59  3.000
 RQ7  N6   N5   C25  105.35  3.000
 RQ7  C27  N6   N5   120.40  3.000
 RQ7  C27  N6   C26  126.75  3.000
 RQ7  N5   N6   C26  112.45  3.000
 RQ7  H21  C27  H20  107.59  3.000
 RQ7  H21  C27  N6   108.59  3.000
 RQ7  H20  C27  N6   107.60  3.000
 RQ7  H21  C27  C28  110.56  3.000
 RQ7  H20  C27  C28  111.02  3.000
 RQ7  N6   C27  C28  111.34  3.000
 RQ7  H22  C29  C30  119.94  3.000
 RQ7  H22  C29  C28  121.25  3.000
 RQ7  C30  C29  C28  118.81  3.000
 RQ7  H23  C30  N7   116.55  3.000
 RQ7  H23  C30  C29  119.87  3.000
 RQ7  N7   C30  C29  123.58  3.000
 RQ7  C31  N7   C30  117.44  3.000
 RQ7  H24  C31  C32  119.92  3.000
 RQ7  H24  C31  N7   116.64  3.000
 RQ7  C32  C31  N7   123.44  3.000
 RQ7  H25  C32  C31  119.95  3.000
 RQ7  H25  C32  C28  121.09  3.000
 RQ7  C31  C32  C28  118.96  3.000
 RQ7  N2   C10  O1   121.21  3.000
 RQ7  O1   C10  C3   124.07  3.000
 RQ7  N2   C10  C3   114.71  3.000
 RQ7  O3   C23  O2   124.37  3.000
 RQ7  O3   C23  C22  112.28  3.000
 RQ7  O2   C23  C22  123.32  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
 RQ7  CONST_01  C15  C14  C12  N3    180.00   0.0  0
 RQ7  CONST_02  S1   C13  C12  N3      0.00   0.0  0
 RQ7  CONST_03  C17  C13  C12  N3    180.00   0.0  0
 RQ7  CONST_04  C13  S1   C11  N3      0.00   0.0  0
 RQ7  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 RQ7  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 RQ7  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 RQ7  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 RQ7  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 RQ7  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 RQ7  CONST_11  C15  C14  C12  C13     0.00   0.0  0
 RQ7  CONST_12  C11  N3   C12  C13     0.00   0.0  0
 RQ7  CONST_13  C15  C16  C17  C13     0.00   0.0  0
 RQ7  CONST_14  C14  C12  C13  C17     0.00   0.0  0
 RQ7  CONST_15  C11  S1   C13  C17   180.00   0.0  0
 RQ7  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 RQ7  CONST_17  N4   C18  C19  C20     0.00   0.0  0
 RQ7  CONST_18  N4   C22  C21  C20     0.00   0.0  0
 RQ7  CONST_21  C18  N4   C22  C21     0.00   0.0  0
 RQ7  CONST_22  C18  C19  C20  C21     0.00   0.0  0
 RQ7  CONST_23  N6   C26  C24  C21   180.00   0.0  0
 RQ7  CONST_24  N5   C25  C24  C21   180.00   0.0  0
 RQ7  CONST_25  C19  C18  N4   C22     0.00   0.0  0
 RQ7  CONST_26  C19  C20  C21  C22     0.00   0.0  0
 RQ7  CONST_29  N4   C22  C21  C24   180.00   0.0  0
 RQ7  CONST_30  C19  C20  C21  C24   180.00   0.0  0
 RQ7  CONST_31  N5   N6   C26  C24     0.00   0.0  0
 RQ7  CONST_32  N6   N5   C25  C24     0.00   0.0  0
 RQ7  CONST_33  N5   C25  C24  C26     0.00   0.0  0
 RQ7  CONST_34  C25  N5   N6   C26     0.00   0.0  0
 RQ7  CONST_35  N7   C31  C32  C28     0.00   0.0  0
 RQ7  CONST_36  N7   C30  C29  C28     0.00   0.0  0
 RQ7  CONST_37  C14  C12  N3   C11   180.00   0.0  0
 RQ7  CONST_38  C12  C13  S1   C11     0.00   0.0  0
 RQ7  CONST_39  C16  C15  C14  C12     0.00   0.0  0
 RQ7  CONST_40  S1   C11  N3   C12     0.00   0.0  0
 RQ7  CONST_41  C16  C17  C13  C12     0.00   0.0  0
 RQ7  CONST_42  C14  C12  C13  S1    180.00   0.0  0
 RQ7  CONST_43  C16  C17  C13  S1    180.00   0.0  0
 RQ7  CONST_44  N6   C26  C24  C25     0.00   0.0  0
 RQ7  CONST_45  C31  C32  C28  C29     0.00   0.0  0
 RQ7  CONST_46  C31  N7   C30  C29     0.00   0.0  0
 RQ7  CONST_47  C32  C28  C29  C30     0.00   0.0  0
 RQ7  CONST_48  C32  C31  N7   C30     0.00   0.0  0
 RQ7  CONST_49  C22  N4   C18  N1    180.00   0.0  0
 RQ7  CONST_50  C20  C19  C18  N1    180.00   0.0  0
 RQ7  CONST_51  C10  C3   C4   C5    180.00   0.0  0
 RQ7  CONST_52  C10  C3   C4   C7      0.00   0.0  0
 RQ7  CONST_53  C1   C2   C3   C10   180.00   0.0  0
 RQ7  CONST_54  N2   C11  S1   C13   180.00   0.0  0
 RQ7  CONST_55  C23  C22  C21  C20   180.00   0.0  0
 RQ7  CONST_56  C23  C22  C21  C24     0.00   0.0  0
 RQ7  CONST_57  C27  N6   C26  C24   180.00   0.0  0
 RQ7  CONST_58  C12  N3   C11  N2    180.00   0.0  0
 RQ7  CONST_59  C23  C22  N4   C18   180.00   0.0  0
 RQ7  CONST_60  C27  N6   N5   C25   180.00   0.0  0
 RQ7  CONST_61  C31  C32  C28  C27   180.00   0.0  0
 RQ7  CONST_62  C30  C29  C28  C27   180.00   0.0  0
 RQ7  CONST_63  H17  C19  C18  N1      0.00   0.0  0
 RQ7  CONST_64  H15  C14  C12  N3      0.00   0.0  0
 RQ7  CONST_65  H11  C2   C3   C4    180.00   0.0  0
 RQ7  CONST_66  H1   C6   C5   C4    180.00   0.0  0
 RQ7  CONST_67  H10  C1   C6   C5    180.00   0.0  0
 RQ7  CONST_68  H16  C16  C17  C13   180.00   0.0  0
 RQ7  CONST_69  H7   C17  C16  C15   180.00   0.0  0
 RQ7  CONST_70  H6   C15  C16  C17   180.00   0.0  0
 RQ7  CONST_71  H9   C26  C24  C21     0.00   0.0  0
 RQ7  CONST_72  H19  C25  C24  C21     0.00   0.0  0
 RQ7  CONST_73  H8   C20  C21  C22   180.00   0.0  0
 RQ7  CONST_74  H24  C31  C32  C28   180.00   0.0  0
 RQ7  CONST_75  H23  C30  C29  C28   180.00   0.0  0
 RQ7  CONST_76  H25  C32  C28  C29   180.00   0.0  0
 RQ7  CONST_77  H22  C29  C30  N7    180.00   0.0  0
 RQ7  CONST_78  C11  N2   C10  C3    180.00   0.0  0
 RQ7  CONST_79  C10  N2   C11  N3    180.00   0.0  0
 RQ7  CONST_80  S1   C11  N2   C10     0.00   0.0  0
 RQ7  CONST_81  H14  N2   C11  N3      0.00   0.0  0
 RQ7  CONST_82  C11  N2   C10  O1      0.00   0.0  0
 RQ7  CONST_83  H18  O3   C23  C22   180.00   0.0  0
 RQ7  Var_01    C3   C4   C7   N1   -168.47  30.0  1
 RQ7  Var_02    C5   C9   C8   N1    -50.27  30.0  1
 RQ7  Var_03    C8   C9   C5   C4     20.22  30.0  1
 RQ7  Var_04    C8   N1   C7   C4    -42.56  30.0  1
 RQ7  Var_05    C9   C8   N1   C7     64.28  30.0  1
 RQ7  Var_06    N4   C18  N1   C7    176.48  30.0  2
 RQ7  Var_07    C28  C27  N6   C26    81.92  30.0  2
 RQ7  Var_08    C32  C28  C27  N6   -109.60  30.0  2
 RQ7  Var_09    N2   C10  C3   C4    134.57  30.0  2
 RQ7  Var_10    O2   C23  C22  C21   134.66  30.0  2

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
 RQ7  plan-1  C21  0.020
 RQ7  plan-1  C24  0.020
 RQ7  plan-1  C26  0.020
 RQ7  plan-1  C25  0.020
 RQ7  plan-1  N5   0.020
 RQ7  plan-1  N6   0.020
 RQ7  plan-1  C27  0.020
 RQ7  plan-1  H9   0.020
 RQ7  plan-1  H19  0.020
 RQ7  plan-2  C22  0.020
 RQ7  plan-2  O2   0.020
 RQ7  plan-2  O3   0.020
 RQ7  plan-2  H18  0.020
 RQ7  plan-2  C23  0.020
 RQ7  plan-3  N1   0.020
 RQ7  plan-3  C20  0.020
 RQ7  plan-3  C21  0.020
 RQ7  plan-3  C22  0.020
 RQ7  plan-3  C24  0.020
 RQ7  plan-3  C18  0.020
 RQ7  plan-3  C19  0.020
 RQ7  plan-3  N4   0.020
 RQ7  plan-3  H8   0.020
 RQ7  plan-3  H17  0.020
 RQ7  plan-3  C23  0.020
 RQ7  plan-4  C4   0.020
 RQ7  plan-4  C5   0.020
 RQ7  plan-4  C6   0.020
 RQ7  plan-4  C7   0.020
 RQ7  plan-4  C1   0.020
 RQ7  plan-4  C2   0.020
 RQ7  plan-4  C3   0.020
 RQ7  plan-4  C9   0.020
 RQ7  plan-4  H1   0.020
 RQ7  plan-4  H10  0.020
 RQ7  plan-4  H11  0.020
 RQ7  plan-4  C10  0.020
 RQ7  plan-5  C28  0.020
 RQ7  plan-5  C27  0.020
 RQ7  plan-5  C29  0.020
 RQ7  plan-5  C30  0.020
 RQ7  plan-5  N7   0.020
 RQ7  plan-5  C31  0.020
 RQ7  plan-5  C32  0.020
 RQ7  plan-5  H22  0.020
 RQ7  plan-5  H23  0.020
 RQ7  plan-5  H24  0.020
 RQ7  plan-5  H25  0.020
 RQ7  plan-6  N3   0.020
 RQ7  plan-6  C13  0.020
 RQ7  plan-6  C15  0.020
 RQ7  plan-6  C17  0.020
 RQ7  plan-6  N2   0.020
 RQ7  plan-6  C11  0.020
 RQ7  plan-6  C12  0.020
 RQ7  plan-6  S1   0.020
 RQ7  plan-6  C14  0.020
 RQ7  plan-6  C16  0.020
 RQ7  plan-6  H7   0.020
 RQ7  plan-6  H15  0.020
 RQ7  plan-6  H16  0.020
 RQ7  plan-6  H6   0.020
 RQ7  plan-7  C3   0.020
 RQ7  plan-7  O1   0.020
 RQ7  plan-7  N2   0.020
 RQ7  plan-7  C11  0.020
 RQ7  plan-7  H14  0.020
 RQ7  plan-7  C10  0.020

