# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:18:03 2022
#   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  67  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.517   0.0896  -2.0479   9.2252
 RQ7  N3   N  N      0  -0.442   5.2128  -6.0643   5.5458
 RQ7  C4   C  CR6    0   0.055   1.1313  -2.1037   6.9973
 RQ7  C5   C  CR6    0   0.075  -0.0126  -1.5016   6.4770
 RQ7  C6   C  CR16   0  -0.289  -0.1436  -1.3360   5.0989
 RQ7  C7   C  CH2    0  -0.338   1.2981  -2.3122   8.4851
 RQ7  C8   C  CH2    0  -0.319  -0.6205  -0.8547   8.8072
 RQ7  C13  C  CR56   0  -0.232   7.0303  -5.8679   7.0091
 RQ7  C15  C  CR16   0  -0.257   8.2481  -8.1131   5.9806
 RQ7  C17  C  CR16   0  -0.282   8.2507  -6.2638   7.5420
 RQ7  C20  C  C1     0  -0.203   0.7852  -3.7001  12.4257
 RQ7  C21  C  C      0  -0.012  -0.3894  -3.3982  13.1130
 RQ7  C22  C  C      0   0.080  -1.3204  -2.6137  12.4238
 RQ7  C24  C  CR5    0  -0.163  -0.5966  -3.8672  14.4823
 RQ7  C26  C  CR15   0   0.020  -0.1729  -5.0632  15.0270
 RQ7  C28  C  CR6    0   0.213   0.9721  -5.7165  18.0920
 RQ7  C1   C  CR16   0  -0.242   0.8368  -1.7694   4.2275
 RQ7  C2   C  CR16   0  -0.291   1.9698  -2.3869   4.7342
 RQ7  C3   C  CR6    0  -0.053   2.1208  -2.5520   6.1064
 RQ7  C9   C  CH2    0  -0.498  -1.1126  -1.0365   7.3877
 RQ7  C11  C  CR5    0   0.299   4.9144  -5.0064   6.2148
 RQ7  C12  C  CR56   0   0.350   6.4131  -6.5804   5.9709
 RQ7  S1   S  S2     0   0.228   6.0441  -4.5057   7.4504
 RQ7  C14  C  CR16   0  -0.313   7.0331  -7.7170   5.4527
 RQ7  C16  C  CR16   0  -0.267   8.8530  -7.3944   7.0164
 RQ7  C18  C  C      0   0.530  -0.0085  -2.4942  10.5234
 RQ7  C19  C  C1     0  -0.414   0.9942  -3.2662  11.1332
 RQ7  N4   N  N      0  -0.505  -1.1197  -2.1777  11.1863
 RQ7  O2   O  O      0  -0.594  -2.7625  -1.0601  13.4397
 RQ7  O3   O  OC    -1  -0.583  -3.5350  -3.1156  12.9956
 RQ7  C25  C  CR15   0  -0.092  -1.2386  -3.2250  15.5628
 RQ7  N5   N  N      0  -0.280  -1.2096  -3.9626  16.6559
 RQ7  N6   N  NR5    0  -0.263  -0.5699  -5.0755  16.3124
 RQ7  C27  C  CH2    0  -0.403  -0.2635  -6.0772  17.3092
 RQ7  C29  C  CR16   0  -0.351   0.9395  -4.7305  19.0716
 RQ7  C30  C  CR16   0  -0.058   2.1087  -4.4194  19.7469
 RQ7  N7   N  N      0  -0.403   3.2735  -5.0146  19.5124
 RQ7  C31  C  CR16   0  -0.056   3.3012  -5.9558  18.5779
 RQ7  C32  C  CR16   0  -0.367   2.1867  -6.3408  17.8457
 RQ7  H1   H  HCR6   0   0.258  -1.0343  -0.8553   4.7116
 RQ7  H2   H  HCH2   0   0.265   1.5861  -3.3524   8.6458
 RQ7  H3   H  HCH2   0   0.253   2.1293  -1.6957   8.8511
 RQ7  H4   H  HCH2   0   0.229   0.0414   0.0200   8.8675
 RQ7  H5   H  HCH2   0   0.272  -1.4541  -0.6828   9.4804
 RQ7  H8   H  H      0   0.248   1.5647  -4.2701  12.9182
 RQ7  H9   H  HCR5   0   0.287   0.3555  -5.8956  14.5889
 RQ7  H10  H  HCR6   0   0.263   0.7264  -1.6277   3.1609
 RQ7  H11  H  HCR6   0   0.272   2.7450  -2.7171   4.0540
 RQ7  H12  H  HCH2   0   0.253  -1.5295  -0.0978   7.0168
 RQ7  H13  H  HCH2   0   0.257  -1.9293  -1.7648   7.3760
 RQ7  H15  H  HCR6   0   0.261   6.5635  -8.2715   4.6506
 RQ7  H16  H  HCR6   0   0.261   9.8041  -7.7235   7.4136
 RQ7  H17  H  H      0   0.266   1.9279  -3.4978  10.6433
 RQ7  H19  H  HCR5   0   0.251  -1.7101  -2.2543  15.5728
 RQ7  H20  H  HCH2   0   0.293  -1.1254  -6.1710  17.9695
 RQ7  H21  H  HCH2   0   0.291  -0.1290  -7.0301  16.7989
 RQ7  H22  H  HCR6   0   0.269   0.0210  -4.2118  19.3125
 RQ7  H23  H  HCR6   0   0.264   2.1014  -3.6545  20.5157
 RQ7  H24  H  HCR6   0   0.264   4.2578  -6.4340  18.3981
 RQ7  H25  H  HCR6   0   0.272   2.2737  -7.1191  17.0979
 RQ7  C10  C  C      0   0.504   3.3779  -3.1708   6.6098
 RQ7  H6   H  HCR6   0   0.259   8.7398  -8.9929   5.5869
 RQ7  C23  C  C      0   0.346  -2.6680  -2.2265  13.0178
 RQ7  O1   O  O      0  -0.429   4.0409  -2.7131   7.5208
 RQ7  N2   N  NH1    0  -0.695   3.7611  -4.3098   5.9612
 RQ7  H7   H  HCR6   0   0.271   8.7199  -5.7069   8.3424
 RQ7  H14  H  HNH1   0   0.436   3.1629  -4.7117   5.2513

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    1.371  0.020  1.371
 RQ7  N2   C10  single    1.366  0.020  1.366
 RQ7  C12  C13  aromatic  1.402  0.020  1.402
 RQ7  C15  C16  aromatic  1.398  0.020  1.398
 RQ7  C11  S1   aromatic  1.747  0.020  1.747
 RQ7  C3   C10  single    1.489  0.020  1.489
 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    1.442  0.020  1.442
 RQ7  C8   N1   single    1.450  0.020  1.450
 RQ7  N1   C18  single    1.376  0.020  1.376
 RQ7  C18  N4   aromatic  1.332  0.020  1.332
 RQ7  C18  C19  aromatic  1.405  0.020  1.405
 RQ7  N4   C22  aromatic  1.327  0.020  1.327
 RQ7  C19  C20  aromatic  1.379  0.020  1.379
 RQ7  C22  C23  single    1.523  0.020  1.523
 RQ7  C22  C21  aromatic  1.399  0.020  1.399
 RQ7  C20  C21  aromatic  1.394  0.020  1.394
 RQ7  C23  O2   deloc     1.244  0.020  1.244
 RQ7  C23  O3   deloc     1.242  0.020  1.242
 RQ7  C21  C24  single    1.462  0.020  1.462
 RQ7  C24  C26  aromatic  1.381  0.020  1.381
 RQ7  C24  C25  aromatic  1.411  0.020  1.411
 RQ7  C26  N6   aromatic  1.345  0.020  1.345
 RQ7  C25  N5   aromatic  1.319  0.020  1.319
 RQ7  N6   N5   aromatic  1.329  0.020  1.329
 RQ7  N6   C27  single    1.446  0.020  1.446
 RQ7  C27  C28  single    1.506  0.020  1.506
 RQ7  C32  C28  aromatic  1.388  0.020  1.388
 RQ7  C32  C31  aromatic  1.388  0.020  1.388
 RQ7  C28  C29  aromatic  1.390  0.020  1.390
 RQ7  C31  N7   aromatic  1.327  0.020  1.327
 RQ7  C29  C30  aromatic  1.386  0.020  1.386
 RQ7  N7   C30  aromatic  1.329  0.020  1.329
 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  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   120.26  3.000
 RQ7  C18  N1   C7   118.98  3.000
 RQ7  C8   N1   C7   114.42  3.000
 RQ7  C12  N3   C11  110.52  3.000
 RQ7  C3   C4   C7   120.16  3.000
 RQ7  C7   C4   C5   121.18  3.000
 RQ7  C3   C4   C5   118.64  3.000
 RQ7  C9   C5   C6   119.59  3.000
 RQ7  C9   C5   C4   120.57  3.000
 RQ7  C6   C5   C4   119.84  3.000
 RQ7  H1   C6   C1   119.80  3.000
 RQ7  H1   C6   C5   118.90  3.000
 RQ7  C1   C6   C5   121.31  3.000
 RQ7  H3   C7   H2   106.65  3.000
 RQ7  H3   C7   C4   109.53  3.000
 RQ7  H2   C7   C4   107.79  3.000
 RQ7  H3   C7   N1   111.14  3.000
 RQ7  H2   C7   N1   108.69  3.000
 RQ7  C4   C7   N1   112.80  3.000
 RQ7  H5   C8   H4   107.62  3.000
 RQ7  H5   C8   C9   110.56  3.000
 RQ7  H4   C8   C9   110.06  3.000
 RQ7  H5   C8   N1   109.13  3.000
 RQ7  H4   C8   N1   110.14  3.000
 RQ7  C9   C8   N1   109.31  3.000
 RQ7  S1   C13  C12  109.65  3.000
 RQ7  S1   C13  C17  128.62  3.000
 RQ7  C12  C13  C17  121.72  3.000
 RQ7  H6   C15  C16  119.40  3.000
 RQ7  H6   C15  C14  119.56  3.000
 RQ7  C16  C15  C14  121.04  3.000
 RQ7  H7   C17  C16  120.81  3.000
 RQ7  H7   C17  C13  121.20  3.000
 RQ7  C16  C17  C13  117.99  3.000
 RQ7  H8   C20  C19  118.83  3.000
 RQ7  H8   C20  C21  119.72  3.000
 RQ7  C19  C20  C21  121.44  3.000
 RQ7  C24  C21  C22  123.16  3.000
 RQ7  C24  C21  C20  120.78  3.000
 RQ7  C22  C21  C20  116.06  3.000
 RQ7  C23  C22  N4   114.45  3.000
 RQ7  C23  C22  C21  122.64  3.000
 RQ7  N4   C22  C21  122.88  3.000
 RQ7  C25  C24  C26  103.40  3.000
 RQ7  C25  C24  C21  129.46  3.000
 RQ7  C26  C24  C21  127.14  3.000
 RQ7  H9   C26  N6   121.69  3.000
 RQ7  H9   C26  C24  131.18  3.000
 RQ7  N6   C26  C24  107.11  3.000
 RQ7  C32  C28  C29  117.68  3.000
 RQ7  C29  C28  C27  121.11  3.000
 RQ7  C32  C28  C27  121.20  3.000
 RQ7  H10  C1   C2   120.15  3.000
 RQ7  H10  C1   C6   120.57  3.000
 RQ7  C2   C1   C6   119.29  3.000
 RQ7  H11  C2   C3   120.40  3.000
 RQ7  H11  C2   C1   119.43  3.000
 RQ7  C3   C2   C1   120.16  3.000
 RQ7  C2   C3   C10  118.34  3.000
 RQ7  C10  C3   C4   120.86  3.000
 RQ7  C2   C3   C4   120.76  3.000
 RQ7  H13  C9   H12  106.46  3.000
 RQ7  H13  C9   C8   109.44  3.000
 RQ7  H12  C9   C8   109.84  3.000
 RQ7  H13  C9   C5   109.51  3.000
 RQ7  H12  C9   C5   109.87  3.000
 RQ7  C8   C9   C5   111.58  3.000
 RQ7  S1   C11  N2   121.94  3.000
 RQ7  S1   C11  N3   116.95  3.000
 RQ7  N2   C11  N3   121.10  3.000
 RQ7  C14  C12  C13  119.57  3.000
 RQ7  C13  C12  N3   115.01  3.000
 RQ7  C14  C12  N3   125.42  3.000
 RQ7  C11  S1   C13   87.87  3.000
 RQ7  H15  C14  C12  120.01  3.000
 RQ7  H15  C14  C15  121.16  3.000
 RQ7  C12  C14  C15  118.83  3.000
 RQ7  H16  C16  C17  119.44  3.000
 RQ7  H16  C16  C15  119.73  3.000
 RQ7  C17  C16  C15  120.84  3.000
 RQ7  N4   C18  C19  120.66  3.000
 RQ7  C19  C18  N1   122.47  3.000
 RQ7  N4   C18  N1   116.86  3.000
 RQ7  H17  C19  C18  122.57  3.000
 RQ7  H17  C19  C20  119.26  3.000
 RQ7  C18  C19  C20  118.14  3.000
 RQ7  C18  N4   C22  120.80  3.000
 RQ7  H19  C25  N5   120.33  3.000
 RQ7  H19  C25  C24  127.96  3.000
 RQ7  N5   C25  C24  111.72  3.000
 RQ7  N6   N5   C25  105.35  3.000
 RQ7  C27  N6   N5   120.26  3.000
 RQ7  C27  N6   C26  127.05  3.000
 RQ7  N5   N6   C26  112.42  3.000
 RQ7  H21  C27  H20  107.83  3.000
 RQ7  H21  C27  N6   108.01  3.000
 RQ7  H20  C27  N6   108.04  3.000
 RQ7  H21  C27  C28  110.58  3.000
 RQ7  H20  C27  C28  110.76  3.000
 RQ7  N6   C27  C28  111.48  3.000
 RQ7  H22  C29  C30  120.01  3.000
 RQ7  H22  C29  C28  121.11  3.000
 RQ7  C30  C29  C28  118.88  3.000
 RQ7  H23  C30  N7   116.55  3.000
 RQ7  H23  C30  C29  119.88  3.000
 RQ7  N7   C30  C29  123.57  3.000
 RQ7  C31  N7   C30  117.41  3.000
 RQ7  H24  C31  C32  119.91  3.000
 RQ7  H24  C31  N7   116.62  3.000
 RQ7  C32  C31  N7   123.48  3.000
 RQ7  H25  C32  C31  119.95  3.000
 RQ7  H25  C32  C28  121.08  3.000
 RQ7  C31  C32  C28  118.98  3.000
 RQ7  N2   C10  O1   121.11  3.000
 RQ7  O1   C10  C3   123.86  3.000
 RQ7  N2   C10  C3   115.03  3.000
 RQ7  O3   C23  O2   128.63  3.000
 RQ7  O3   C23  C22  115.39  3.000
 RQ7  O2   C23  C22  115.98  3.000
 RQ7  H14  N2   C11  115.18  3.000
 RQ7  H14  N2   C10  119.91  3.000
 RQ7  C11  N2   C10  124.89  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  Var_01    C3   C4   C7   N1   -168.06  30.0  1
 RQ7  Var_02    C5   C9   C8   N1    -50.32  30.0  1
 RQ7  Var_03    C8   C9   C5   C4     20.00  30.0  1
 RQ7  Var_04    C8   N1   C7   C4    -43.24  30.0  1
 RQ7  Var_05    C9   C8   N1   C7     64.66  30.0  1
 RQ7  Var_06    N4   C18  N1   C7    177.22  30.0  2
 RQ7  Var_07    C28  C27  N6   C26    92.44  30.0  2
 RQ7  Var_08    C32  C28  C27  N6   -103.45  30.0  2
 RQ7  Var_09    N2   C10  C3   C4    134.79  30.0  2
 RQ7  Var_10    O2   C23  C22  C21   103.22  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  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  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  H15  0.020
 RQ7  plan-6  H16  0.020
 RQ7  plan-6  H6   0.020
 RQ7  plan-6  N2   0.020
 RQ7  plan-6  H7   0.020
 RQ7  plan-7  C3   0.020
 RQ7  plan-7  C11  0.020
 RQ7  plan-7  C10  0.020
 RQ7  plan-7  O1   0.020
 RQ7  plan-7  N2   0.020
 RQ7  plan-7  H14  0.020

