# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 10:37:19 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1
#
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
 3CQ  3CQ  '2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid'  ligand  79  47  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3CQ
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
 3CQ  N42  N  N     0  -0.469  -16.5446   0.9036   2.8390
 3CQ  C43  C  CR5   0   0.222  -16.1610   2.2177   2.8803
 3CQ  C44  C  C     0   0.470  -15.0644   2.5989   1.9671
 3CQ  O45  O  O     0  -0.437  -14.4539   1.8015   1.2991
 3CQ  O46  O  OH1   0  -0.593  -14.8227   3.9028   1.9501
 3CQ  C2   C  CSP   0   0.005  -16.8587  13.3567   7.2446
 3CQ  C3   C  CR16  0  -0.258  -25.6739   2.0759  10.9497
 3CQ  C4   C  CR16  0  -0.269  -24.5087   2.3576  11.6702
 3CQ  C5   C  CR16  0  -0.241  -21.6126  -4.1425   4.3904
 3CQ  C6   C  CR16  0  -0.452  -17.7077   9.9125   6.9827
 3CQ  C7   C  CR16  0  -0.296  -21.8230  -3.2655   5.4428
 3CQ  C8   C  CR16  0  -0.289  -20.5661  -3.9135   3.5190
 3CQ  C9   C  CR16  0  -0.314  -25.6322   1.3216   9.7918
 3CQ  C10  C  CR6   0   0.465  -17.8703   8.6739   6.4174
 3CQ  C11  C  CR16  0  -0.282  -23.2786   1.8870  11.2425
 3CQ  C12  C  CR16  0  -0.370  -17.0857   9.4659   4.3083
 3CQ  C13  C  CR6   0  -0.116  -17.2170  10.9676   6.2028
 3CQ  C14  C  CR6   0  -0.048  -20.9789  -2.1757   5.6247
 3CQ  C15  C  CR6   0   0.078  -19.7144  -2.8215   3.6802
 3CQ  C16  C  CR6   0   0.042  -19.9090  -1.9434   4.7450
 3CQ  C17  C  CR56  0   0.349  -24.4008   0.8401   9.3473
 3CQ  C18  C  CR6   0   0.247  -17.5658   8.4112   5.0779
 3CQ  C19  C  CR56  0  -0.233  -23.2401   1.1294  10.0790
 3CQ  C22  C  CR5   0   0.301  -22.9536  -0.2049   8.0832
 3CQ  C23  C  C     0   0.513  -21.2081  -1.2954   6.8020
 3CQ  C24  C  CH2   0  -0.497  -18.6041  -2.6063   2.6910
 3CQ  C25  C  CH2   0  -0.340  -19.0070  -0.7458   4.9392
 3CQ  C26  C  CH2   0  -0.325  -17.5177  -1.7170   3.2522
 3CQ  C20  C  CR5   0  -0.207  -16.8185   3.0248   3.7628
 3CQ  C21  C  CR5   0   0.336  -17.5141   0.6671   3.6621
 3CQ  C27  C  CH3   0  -0.522  -15.6264  15.6549   5.8043
 3CQ  C28  C  CH3   0  -0.521  -17.9909  15.8862   6.1450
 3CQ  C29  C  CH2   0  -0.478  -16.6523  14.7145   7.7713
 3CQ  C30  C  CH2   0  -0.504  -16.7265   4.4824   4.0816
 3CQ  C31  C  CH2   0  -0.451  -17.5854   5.3313   3.1391
 3CQ  C32  C  CH2   0  -0.207  -17.3807   6.8167   3.3290
 3CQ  C33  C  CR16  0  -0.288  -16.9134  10.7253   4.8655
 3CQ  N34  N  N     0  -0.445  -24.2011   0.0798   8.2201
 3CQ  N36  N  NH1   0  -0.698  -22.5114  -0.9605   7.0280
 3CQ  N35  N  NT    0  -0.505  -18.1349  -0.5263   3.8072
 3CQ  N37  N  NT    0  -0.390  -16.6939  15.7640   6.7751
 3CQ  O38  O  O     0  -0.433  -20.3206  -0.8963   7.5320
 3CQ  O39  O  O2    0  -0.463  -17.7674   7.1588   4.6539
 3CQ  S40  S  S2    0   0.230  -21.8612   0.4151   9.2982
 3CQ  S41  S  S2    0   0.192  -18.0010   2.0675   4.5908
 3CQ  H1   H  HOH1  0   0.488  -14.0893   4.0928   1.3464
 3CQ  H2   H  HCR6  0   0.261  -26.6234   2.4537  11.3054
 3CQ  H3   H  HCR6  0   0.262  -24.5675   2.9504  12.5732
 3CQ  H4   H  HCR6  0   0.268  -22.2604  -4.9985   4.2599
 3CQ  H5   H  HCR6  0   0.281  -17.9552  10.0625   8.0254
 3CQ  H6   H  HCR6  0   0.276  -22.6312  -3.4524   6.1384
 3CQ  H7   H  HCR6  0   0.262  -20.3956  -4.5951   2.6943
 3CQ  H8   H  HCR6  0   0.263  -26.5330   1.1035   9.2329
 3CQ  H9   H  HCR6  0   0.273  -22.3770   2.1032  11.8005
 3CQ  H10  H  HCR6  0   0.298  -16.8412   9.3231   3.2652
 3CQ  H11  H  HCH2  0   0.265  -19.0081  -2.1520   1.7817
 3CQ  H12  H  HCH2  0   0.261  -18.1778  -3.5674   2.3973
 3CQ  H13  H  HCH2  0   0.275  -18.4201  -0.8645   5.8568
 3CQ  H14  H  HCH2  0   0.273  -19.6370   0.1377   5.0743
 3CQ  H15  H  HCH2  0   0.248  -16.9488  -2.2407   4.0301
 3CQ  H16  H  HCH2  0   0.281  -16.8201  -1.4274   2.4718
 3CQ  H17  H  HCH3  0   0.234  -14.6623  15.6102   6.3132
 3CQ  H18  H  HCH3  0   0.200  -15.7084  14.7697   5.1570
 3CQ  H19  H  HCH3  0   0.237  -15.6245  16.5370   5.1628
 3CQ  H20  H  HCH3  0   0.234  -18.7641  16.0183   6.9037
 3CQ  H21  H  HCH3  0   0.236  -18.0034  16.7668   5.5015
 3CQ  H22  H  HCH3  0   0.200  -18.2663  15.0179   5.5287
 3CQ  H23  H  HCH2  0   0.272  -15.6859  14.7517   8.2826
 3CQ  H24  H  HCH2  0   0.272  -17.4105  14.9174   8.5328
 3CQ  H25  H  HCH2  0   0.264  -15.6872   4.8051   4.0274
 3CQ  H26  H  HCH2  0   0.266  -17.0427   4.6434   5.1138
 3CQ  H27  H  HCH2  0   0.245  -18.6417   5.0785   3.2609
 3CQ  H28  H  HCH2  0   0.255  -17.3266   5.1046   2.1035
 3CQ  H29  H  HCH2  0   0.232  -16.3285   7.0764   3.1654
 3CQ  H30  H  HCH2  0   0.250  -17.9800   7.3748   2.6021
 3CQ  H31  H  HCR6  0   0.264  -16.5369  11.5287   4.2468
 3CQ  H32  H  HNH1  0   0.437  -23.2251  -1.2381   6.3677
 3CQ  F47  F  F     0  -0.308  -18.3376   7.6632   7.1635
 3CQ  C1   C  CSP   0   0.167  -17.0314  12.2616   6.7692

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
 3CQ  O45  C44  double    1.206  0.020  1.206
 3CQ  O46  C44  single    1.326  0.020  1.326
 3CQ  C44  C43  single    1.477  0.020  1.477
 3CQ  N42  C43  aromatic  1.370  0.020  1.370
 3CQ  N42  C21  aromatic  1.294  0.020  1.294
 3CQ  C24  C26  single    1.512  0.020  1.512
 3CQ  C24  C15  single    1.503  0.020  1.503
 3CQ  C43  C20  aromatic  1.365  0.020  1.365
 3CQ  C31  C32  single    1.511  0.020  1.511
 3CQ  C31  C30  single    1.532  0.020  1.532
 3CQ  C26  N35  single    1.452  0.020  1.452
 3CQ  C32  O39  single    1.422  0.020  1.422
 3CQ  C21  N35  single    1.353  0.020  1.353
 3CQ  C21  S41  aromatic  1.749  0.020  1.749
 3CQ  N35  C25  single    1.446  0.020  1.446
 3CQ  C20  C30  single    1.495  0.020  1.495
 3CQ  C20  S41  aromatic  1.732  0.020  1.732
 3CQ  C15  C8   aromatic  1.394  0.020  1.394
 3CQ  C15  C16  aromatic  1.394  0.020  1.394
 3CQ  C8   C5   aromatic  1.381  0.020  1.381
 3CQ  C12  C33  aromatic  1.388  0.020  1.388
 3CQ  C12  C18  aromatic  1.391  0.020  1.391
 3CQ  C25  C16  single    1.512  0.020  1.512
 3CQ  C16  C14  aromatic  1.404  0.020  1.404
 3CQ  C5   C7   aromatic  1.386  0.020  1.386
 3CQ  C33  C13  aromatic  1.393  0.020  1.393
 3CQ  O39  C18  single    1.338  0.020  1.338
 3CQ  C18  C10  aromatic  1.398  0.020  1.398
 3CQ  C14  C7   aromatic  1.390  0.020  1.390
 3CQ  C14  C23  single    1.488  0.020  1.488
 3CQ  C27  N37  single    1.447  0.020  1.447
 3CQ  C13  C1   single    1.425  0.020  1.425
 3CQ  C13  C6   aromatic  1.401  0.020  1.401
 3CQ  C28  N37  single    1.447  0.020  1.447
 3CQ  C10  C6   aromatic  1.371  0.020  1.371
 3CQ  C10  F47  single    1.340  0.020  1.340
 3CQ  C1   C2   triple    1.206  0.020  1.206
 3CQ  C23  O38  double    1.216  0.020  1.216
 3CQ  C23  N36  single    1.364  0.020  1.364
 3CQ  N37  C29  single    1.448  0.020  1.448
 3CQ  C2   C29  single    1.471  0.020  1.471
 3CQ  N36  C22  single    1.371  0.020  1.371
 3CQ  C22  N34  aromatic  1.287  0.020  1.287
 3CQ  C22  S40  aromatic  1.748  0.020  1.748
 3CQ  N34  C17  aromatic  1.374  0.020  1.374
 3CQ  S40  C19  aromatic  1.738  0.020  1.738
 3CQ  C17  C19  aromatic  1.402  0.020  1.402
 3CQ  C17  C9   aromatic  1.395  0.020  1.395
 3CQ  C19  C11  aromatic  1.389  0.020  1.389
 3CQ  C9   C3   aromatic  1.383  0.020  1.383
 3CQ  C11  C4   aromatic  1.385  0.020  1.385
 3CQ  C3   C4   aromatic  1.399  0.020  1.399
 3CQ  O46  H1   single    0.850  0.020  0.980
 3CQ  C3   H2   single    0.930  0.020  1.080
 3CQ  C4   H3   single    0.930  0.020  1.080
 3CQ  C5   H4   single    0.930  0.020  1.080
 3CQ  C6   H5   single    0.930  0.020  1.080
 3CQ  C7   H6   single    0.930  0.020  1.080
 3CQ  C8   H7   single    0.930  0.020  1.080
 3CQ  C9   H8   single    0.930  0.020  1.080
 3CQ  C11  H9   single    0.930  0.020  1.080
 3CQ  C12  H10  single    0.930  0.020  1.080
 3CQ  C24  H11  single    0.970  0.020  1.090
 3CQ  C24  H12  single    0.970  0.020  1.090
 3CQ  C25  H13  single    0.970  0.020  1.090
 3CQ  C25  H14  single    0.970  0.020  1.090
 3CQ  C26  H15  single    0.970  0.020  1.090
 3CQ  C26  H16  single    0.970  0.020  1.090
 3CQ  C27  H17  single    0.970  0.020  1.090
 3CQ  C27  H18  single    0.970  0.020  1.090
 3CQ  C27  H19  single    0.970  0.020  1.090
 3CQ  C28  H20  single    0.970  0.020  1.090
 3CQ  C28  H21  single    0.970  0.020  1.090
 3CQ  C28  H22  single    0.970  0.020  1.090
 3CQ  C29  H23  single    0.970  0.020  1.090
 3CQ  C29  H24  single    0.970  0.020  1.090
 3CQ  C30  H25  single    0.970  0.020  1.090
 3CQ  C30  H26  single    0.970  0.020  1.090
 3CQ  C31  H27  single    0.970  0.020  1.090
 3CQ  C31  H28  single    0.970  0.020  1.090
 3CQ  C32  H29  single    0.970  0.020  1.090
 3CQ  C32  H30  single    0.970  0.020  1.090
 3CQ  C33  H31  single    0.930  0.020  1.080
 3CQ  N36  H32  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
 3CQ  C21  N42  C43  111.48  3.000
 3CQ  C20  C43  C44  127.22  3.000
 3CQ  C20  C43  N42  116.87  3.000
 3CQ  C44  C43  N42  115.91  3.000
 3CQ  O46  C44  O45  123.41  3.000
 3CQ  O46  C44  C43  113.38  3.000
 3CQ  O45  C44  C43  123.20  3.000
 3CQ  H1   O46  C44  109.80  3.000
 3CQ  C29  C2   C1   180.00  3.000
 3CQ  H2   C3   C9   119.49  3.000
 3CQ  H2   C3   C4   119.44  3.000
 3CQ  C9   C3   C4   121.07  3.000
 3CQ  H3   C4   C11  119.49  3.000
 3CQ  H3   C4   C3   119.67  3.000
 3CQ  C11  C4   C3   120.84  3.000
 3CQ  H4   C5   C8   120.60  3.000
 3CQ  H4   C5   C7   120.11  3.000
 3CQ  C8   C5   C7   119.29  3.000
 3CQ  H5   C6   C13  120.81  3.000
 3CQ  H5   C6   C10  119.69  3.000
 3CQ  C13  C6   C10  119.50  3.000
 3CQ  H6   C7   C14  120.30  3.000
 3CQ  H6   C7   C5   119.47  3.000
 3CQ  C14  C7   C5   120.21  3.000
 3CQ  H7   C8   C15  118.98  3.000
 3CQ  H7   C8   C5   119.69  3.000
 3CQ  C15  C8   C5   121.33  3.000
 3CQ  H8   C9   C17  120.04  3.000
 3CQ  H8   C9   C3   121.15  3.000
 3CQ  C17  C9   C3   118.81  3.000
 3CQ  F47  C10  C18  117.87  3.000
 3CQ  F47  C10  C6   119.54  3.000
 3CQ  C18  C10  C6   122.59  3.000
 3CQ  H9   C11  C19  121.19  3.000
 3CQ  H9   C11  C4   120.86  3.000
 3CQ  C19  C11  C4   117.95  3.000
 3CQ  H10  C12  C33  118.63  3.000
 3CQ  H10  C12  C18  120.79  3.000
 3CQ  C33  C12  C18  120.58  3.000
 3CQ  C33  C13  C6   118.68  3.000
 3CQ  C6   C13  C1   120.56  3.000
 3CQ  C33  C13  C1   120.76  3.000
 3CQ  C23  C14  C16  121.00  3.000
 3CQ  C23  C14  C7   118.28  3.000
 3CQ  C16  C14  C7   120.67  3.000
 3CQ  C24  C15  C16  121.05  3.000
 3CQ  C16  C15  C8   119.76  3.000
 3CQ  C24  C15  C8   119.18  3.000
 3CQ  C25  C16  C15  120.92  3.000
 3CQ  C25  C16  C14  120.33  3.000
 3CQ  C15  C16  C14  118.73  3.000
 3CQ  N34  C17  C19  114.95  3.000
 3CQ  C19  C17  C9   119.55  3.000
 3CQ  N34  C17  C9   125.50  3.000
 3CQ  O39  C18  C12  125.91  3.000
 3CQ  O39  C18  C10  116.53  3.000
 3CQ  C12  C18  C10  117.56  3.000
 3CQ  S40  C19  C17  109.72  3.000
 3CQ  C17  C19  C11  121.79  3.000
 3CQ  S40  C19  C11  128.49  3.000
 3CQ  S40  C22  N36  121.93  3.000
 3CQ  S40  C22  N34  116.97  3.000
 3CQ  N36  C22  N34  121.10  3.000
 3CQ  O38  C23  N36  121.12  3.000
 3CQ  N36  C23  C14  115.05  3.000
 3CQ  O38  C23  C14  123.83  3.000
 3CQ  H12  C24  H11  106.64  3.000
 3CQ  H12  C24  C26  109.70  3.000
 3CQ  H11  C24  C26  109.25  3.000
 3CQ  H12  C24  C15  109.84  3.000
 3CQ  H11  C24  C15  109.50  3.000
 3CQ  C26  C24  C15  111.77  3.000
 3CQ  H14  C25  H13  107.02  3.000
 3CQ  H14  C25  N35  108.76  3.000
 3CQ  H13  C25  N35  110.43  3.000
 3CQ  H14  C25  C16  108.19  3.000
 3CQ  H13  C25  C16  109.96  3.000
 3CQ  N35  C25  C16  112.31  3.000
 3CQ  H16  C26  H15  107.68  3.000
 3CQ  H16  C26  N35  109.21  3.000
 3CQ  H15  C26  N35  109.94  3.000
 3CQ  H16  C26  C24  110.59  3.000
 3CQ  H15  C26  C24  110.80  3.000
 3CQ  N35  C26  C24  108.60  3.000
 3CQ  S41  C20  C30  118.62  3.000
 3CQ  S41  C20  C43  108.13  3.000
 3CQ  C30  C20  C43  133.23  3.000
 3CQ  S41  C21  N35  121.42  3.000
 3CQ  S41  C21  N42  113.58  3.000
 3CQ  N35  C21  N42  124.99  3.000
 3CQ  H19  C27  H18  107.76  3.000
 3CQ  H19  C27  H17  107.81  3.000
 3CQ  H18  C27  H17  107.91  3.000
 3CQ  H19  C27  N37  109.57  3.000
 3CQ  H18  C27  N37  113.61  3.000
 3CQ  H17  C27  N37  110.00  3.000
 3CQ  H22  C28  H21  107.69  3.000
 3CQ  H22  C28  H20  107.93  3.000
 3CQ  H21  C28  H20  107.72  3.000
 3CQ  H22  C28  N37  113.69  3.000
 3CQ  H21  C28  N37  109.59  3.000
 3CQ  H20  C28  N37  110.03  3.000
 3CQ  H24  C29  H23  106.30  3.000
 3CQ  H24  C29  N37  108.95  3.000
 3CQ  H23  C29  N37  108.80  3.000
 3CQ  H24  C29  C2   108.87  3.000
 3CQ  H23  C29  C2   108.83  3.000
 3CQ  N37  C29  C2   114.76  3.000
 3CQ  H26  C30  H25  106.24  3.000
 3CQ  H26  C30  C31  109.73  3.000
 3CQ  H25  C30  C31  109.88  3.000
 3CQ  H26  C30  C20  109.13  3.000
 3CQ  H25  C30  C20  109.69  3.000
 3CQ  C31  C30  C20  112.00  3.000
 3CQ  H28  C31  H27  106.68  3.000
 3CQ  H28  C31  C32  106.94  3.000
 3CQ  H27  C31  C32  110.13  3.000
 3CQ  H28  C31  C30  109.62  3.000
 3CQ  H27  C31  C30  110.19  3.000
 3CQ  C32  C31  C30  113.04  3.000
 3CQ  H30  C32  H29  107.79  3.000
 3CQ  H30  C32  O39  110.31  3.000
 3CQ  H29  C32  O39  110.06  3.000
 3CQ  H30  C32  C31  110.08  3.000
 3CQ  H29  C32  C31  110.13  3.000
 3CQ  O39  C32  C31  108.46  3.000
 3CQ  H31  C33  C13  119.73  3.000
 3CQ  H31  C33  C12  119.18  3.000
 3CQ  C13  C33  C12  121.09  3.000
 3CQ  C22  N34  C17  110.52  3.000
 3CQ  H32  N36  C23  119.91  3.000
 3CQ  H32  N36  C22  115.22  3.000
 3CQ  C23  N36  C22  124.81  3.000
 3CQ  C21  N35  C26  119.17  3.000
 3CQ  C21  N35  C25  119.65  3.000
 3CQ  C26  N35  C25  115.55  3.000
 3CQ  C29  N37  C28  112.74  3.000
 3CQ  C29  N37  C27  112.70  3.000
 3CQ  C28  N37  C27  112.05  3.000
 3CQ  C32  O39  C18  118.66  3.000
 3CQ  C22  S40  C19   87.84  3.000
 3CQ  C21  S41  C20   89.92  3.000
 3CQ  C13  C1   C2   180.00  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
 3CQ  CONST_01  S41  C20  C43  N42     0.00   0.0  0
 3CQ  CONST_02  C20  S41  C21  N42     0.00   0.0  0
 3CQ  CONST_03  S41  C21  N42  C43     0.00   0.0  0
 3CQ  CONST_04  C21  S41  C20  C43     0.00   0.0  0
 3CQ  CONST_05  N34  C17  C9   C3    180.00   0.0  0
 3CQ  CONST_06  C19  C17  C9   C3      0.00   0.0  0
 3CQ  CONST_07  C19  C11  C4   C3      0.00   0.0  0
 3CQ  CONST_08  S40  C19  C11  C4    180.00   0.0  0
 3CQ  CONST_09  C17  C19  C11  C4      0.00   0.0  0
 3CQ  CONST_10  C17  C9   C3   C4      0.00   0.0  0
 3CQ  CONST_11  C16  C15  C8   C5      0.00   0.0  0
 3CQ  CONST_12  C16  C14  C7   C5      0.00   0.0  0
 3CQ  CONST_13  C12  C33  C13  C6      0.00   0.0  0
 3CQ  CONST_14  C12  C18  C10  C6      0.00   0.0  0
 3CQ  CONST_15  C15  C8   C5   C7      0.00   0.0  0
 3CQ  CONST_16  C15  C16  C14  C7      0.00   0.0  0
 3CQ  CONST_17  C14  C16  C15  C8      0.00   0.0  0
 3CQ  CONST_18  C14  C7   C5   C8      0.00   0.0  0
 3CQ  CONST_19  C22  N34  C17  C9    180.00   0.0  0
 3CQ  CONST_20  S40  C19  C17  C9    180.00   0.0  0
 3CQ  CONST_21  C11  C19  C17  C9      0.00   0.0  0
 3CQ  CONST_22  C11  C4   C3   C9      0.00   0.0  0
 3CQ  CONST_23  C33  C12  C18  C10     0.00   0.0  0
 3CQ  CONST_24  C33  C13  C6   C10     0.00   0.0  0
 3CQ  CONST_25  C22  S40  C19  C11   180.00   0.0  0
 3CQ  CONST_26  N34  C17  C19  C11   180.00   0.0  0
 3CQ  CONST_27  C18  C12  C33  C13     0.00   0.0  0
 3CQ  CONST_28  C18  C10  C6   C13     0.00   0.0  0
 3CQ  CONST_29  S40  C22  N34  C17     0.00   0.0  0
 3CQ  CONST_30  C22  S40  C19  C17     0.00   0.0  0
 3CQ  CONST_31  N34  C22  S40  C19     0.00   0.0  0
 3CQ  CONST_32  C22  N34  C17  C19     0.00   0.0  0
 3CQ  CONST_33  C21  N42  C43  C20     0.00   0.0  0
 3CQ  CONST_34  S40  C19  C17  N34     0.00   0.0  0
 3CQ  CONST_35  N35  C21  N42  C43   180.00   0.0  0
 3CQ  CONST_36  N35  C21  S41  C20   180.00   0.0  0
 3CQ  CONST_37  C30  C20  C43  N42   180.00   0.0  0
 3CQ  CONST_38  C21  N42  C43  C44   180.00   0.0  0
 3CQ  CONST_39  S41  C20  C43  C44   180.00   0.0  0
 3CQ  CONST_40  C12  C33  C13  C1    180.00   0.0  0
 3CQ  CONST_41  C10  C6   C13  C1    180.00   0.0  0
 3CQ  CONST_42  C23  C14  C7   C5    180.00   0.0  0
 3CQ  CONST_43  O39  C18  C10  C6    180.00   0.0  0
 3CQ  CONST_44  F47  C10  C18  C12   180.00   0.0  0
 3CQ  CONST_45  F47  C10  C6   C13   180.00   0.0  0
 3CQ  CONST_46  C23  C14  C16  C15   180.00   0.0  0
 3CQ  CONST_47  N36  C22  N34  C17   180.00   0.0  0
 3CQ  CONST_48  N36  C22  S40  C19   180.00   0.0  0
 3CQ  CONST_49  C25  C16  C14  C23     0.00   0.0  0
 3CQ  CONST_50  C30  C20  S41  C21   180.00   0.0  0
 3CQ  CONST_51  O39  C18  C12  C33   180.00   0.0  0
 3CQ  CONST_52  H9   C11  C4   C3    180.00   0.0  0
 3CQ  CONST_53  H8   C9   C3   C4    180.00   0.0  0
 3CQ  CONST_54  H31  C33  C13  C6    180.00   0.0  0
 3CQ  CONST_55  H7   C8   C5   C7    180.00   0.0  0
 3CQ  CONST_56  H6   C7   C5   C8    180.00   0.0  0
 3CQ  CONST_57  H3   C4   C3   C9    180.00   0.0  0
 3CQ  CONST_58  H10  C12  C18  C10   180.00   0.0  0
 3CQ  CONST_59  H2   C3   C4   C11   180.00   0.0  0
 3CQ  CONST_60  H4   C5   C7   C14   180.00   0.0  0
 3CQ  CONST_61  H5   C6   C10  C18   180.00   0.0  0
 3CQ  CONST_62  C22  N36  C23  C14   180.00   0.0  0
 3CQ  CONST_63  N34  C22  N36  C23   180.00   0.0  0
 3CQ  CONST_64  S40  C22  N36  C23     0.00   0.0  0
 3CQ  CONST_65  H32  N36  C22  N34     0.00   0.0  0
 3CQ  CONST_66  O38  C23  N36  C22     0.00   0.0  0
 3CQ  CONST_67  H1   O46  C44  C43   180.00   0.0  0
 3CQ  Var_01    C26  N35  C21  N42    14.83  30.0  2
 3CQ  Var_02    C26  C24  C15  C8   -159.95  30.0  1
 3CQ  Var_03    N35  C25  C16  C14  -168.82  30.0  1
 3CQ  Var_04    N35  C26  C24  C15   -49.93  30.0  1
 3CQ  Var_05    O45  C44  C43  N42    -6.03  30.0  2
 3CQ  Var_06    C31  C30  C20  C43    85.20  30.0  2
 3CQ  Var_07    O38  C23  C14  C7    134.72  30.0  2
 3CQ  Var_08    C31  C32  O39  C18   174.60  30.0  2
 3CQ  Var_09    C32  C31  C30  C20  -172.96  30.0  2
 3CQ  Var_10    N37  C29  C2   C1      1.22  30.0  3
 3CQ  Var_11    C27  N37  C29  C2    -63.95  30.0  3
 3CQ  Var_12    O39  C32  C31  C30   -61.88  30.0  3
 3CQ  Var_13    H20  C28  N37  C27  -177.06  30.0  3
 3CQ  Var_14    H17  C27  N37  C28   177.44  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
 3CQ  plan-1  N42  0.020
 3CQ  plan-1  C43  0.020
 3CQ  plan-1  C44  0.020
 3CQ  plan-1  C20  0.020
 3CQ  plan-1  C21  0.020
 3CQ  plan-1  C30  0.020
 3CQ  plan-1  N35  0.020
 3CQ  plan-1  S41  0.020
 3CQ  plan-2  C2   0.020
 3CQ  plan-2  C6   0.020
 3CQ  plan-2  C10  0.020
 3CQ  plan-2  C12  0.020
 3CQ  plan-2  C13  0.020
 3CQ  plan-2  C18  0.020
 3CQ  plan-2  C33  0.020
 3CQ  plan-2  O39  0.020
 3CQ  plan-2  H5   0.020
 3CQ  plan-2  H10  0.020
 3CQ  plan-2  H31  0.020
 3CQ  plan-2  F47  0.020
 3CQ  plan-2  C1   0.020
 3CQ  plan-3  C5   0.020
 3CQ  plan-3  C7   0.020
 3CQ  plan-3  C8   0.020
 3CQ  plan-3  C14  0.020
 3CQ  plan-3  C15  0.020
 3CQ  plan-3  C16  0.020
 3CQ  plan-3  C23  0.020
 3CQ  plan-3  C24  0.020
 3CQ  plan-3  C25  0.020
 3CQ  plan-3  H4   0.020
 3CQ  plan-3  H6   0.020
 3CQ  plan-3  H7   0.020
 3CQ  plan-4  C3   0.020
 3CQ  plan-4  C4   0.020
 3CQ  plan-4  C9   0.020
 3CQ  plan-4  C11  0.020
 3CQ  plan-4  C17  0.020
 3CQ  plan-4  C19  0.020
 3CQ  plan-4  C22  0.020
 3CQ  plan-4  N34  0.020
 3CQ  plan-4  N36  0.020
 3CQ  plan-4  S40  0.020
 3CQ  plan-4  H2   0.020
 3CQ  plan-4  H3   0.020
 3CQ  plan-4  H8   0.020
 3CQ  plan-4  H9   0.020
 3CQ  plan-5  C14  0.020
 3CQ  plan-5  C22  0.020
 3CQ  plan-5  C23  0.020
 3CQ  plan-5  N36  0.020
 3CQ  plan-5  O38  0.020
 3CQ  plan-5  H32  0.020
 3CQ  plan-6  C43  0.020
 3CQ  plan-6  C44  0.020
 3CQ  plan-6  O45  0.020
 3CQ  plan-6  O46  0.020
 3CQ  plan-6  H1   0.020

