# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:26:01 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: 6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO
#
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
 GMQ  GMQ  6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one  ligand  81  47  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GMQ
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
 GMQ  C1   C  CR6   0   0.543    2.7416   2.6547  -0.7396
 GMQ  C2   C  CR6   0   0.241    2.2838   1.3112  -0.4030
 GMQ  C3   C  CR16  0  -0.317    1.0712   1.1550   0.1879
 GMQ  C4   C  CR6   0   0.124    0.3042   2.3029   0.5135
 GMQ  C9   C  CR6   0   0.479    4.4027   0.0831  -0.6795
 GMQ  C10  C  CR16  0  -0.353    5.1740   0.8639   0.1914
 GMQ  C11  C  CR16  0  -0.160    6.5290   0.6309   0.2423
 GMQ  C12  C  CR6   0  -0.179    7.0875  -0.4023  -0.5115
 GMQ  C13  C  CR16  0  -0.063    6.2239  -1.1377  -1.3102
 GMQ  C15  C  C     0   0.523    8.5660  -0.5849  -0.5528
 GMQ  O8   O  O     0  -0.480    3.7607   2.9017  -1.3711
 GMQ  C24  C  CR6   0   0.034   -0.9960   2.1972   1.2167
 GMQ  C32  C  CR66  0  -0.300   -6.3424   0.1529  -0.1220
 GMQ  C33  C  CR66  0   0.138   -6.3213  -1.1665   0.3548
 GMQ  C34  C  CR16  0  -0.119   -5.2157  -1.5463   1.1888
 GMQ  C36  C  CR6   0   0.612   -7.4216   0.5140  -0.9247
 GMQ  C37  C  CR16  0  -0.515   -8.4298  -0.3696  -1.2382
 GMQ  C38  C  CR6   0   0.241   -8.4072  -1.6823  -0.7577
 GMQ  C39  C  CR16  0  -0.410   -7.3354  -2.0643   0.0384
 GMQ  C44  C  CT    0  -0.182   -9.5096  -2.6834  -1.0781
 GMQ  N5   N  N     0  -0.237    0.7374   3.5055   0.2917
 GMQ  N6   N  NR6   0  -0.335    1.9172   3.6580  -0.2954
 GMQ  N7   N  NH1   0  -0.739    3.0420   0.2377  -0.8123
 GMQ  N14  N  N     0  -0.447    4.9246  -0.8996  -1.4040
 GMQ  O16  O  O     0  -0.487    9.2816   0.3972  -0.7078
 GMQ  N17  N  NT    0  -0.466    9.0513  -1.8416  -0.4654
 GMQ  C18  C  CH2   0  -0.331   10.4598  -2.1139  -0.7041
 GMQ  C19  C  CH2   0  -0.184   11.1086  -2.6797   0.5456
 GMQ  O20  O  O2    0  -0.481   10.4233  -3.8241   1.0046
 GMQ  C21  C  CH2   0  -0.175    9.0752  -3.5319   1.2869
 GMQ  C22  C  CH2   0  -0.336    8.3390  -2.9915   0.0694
 GMQ  C23  C  CH3   0  -0.515    2.3068   5.0317  -0.5759
 GMQ  C25  C  CR16  0  -0.265   -1.1695   2.9372   2.3851
 GMQ  C26  C  CR16  0  -0.265   -2.3523   2.8684   3.0999
 GMQ  C27  C  CR16  0  -0.255   -3.3802   2.0571   2.6477
 GMQ  C28  C  CR6   0   0.346   -3.2109   1.3299   1.4826
 GMQ  C29  C  CR6   0   0.067   -2.0354   1.3911   0.7369
 GMQ  N30  N  NR6   0  -0.501   -4.2897   0.5035   1.0418
 GMQ  C31  C  CR6   0   0.565   -5.2626   1.0671   0.2397
 GMQ  N35  N  N     0  -0.202   -4.2627  -0.7555   1.5107
 GMQ  C40  C  CH2   0  -0.276   -1.9090   0.5975  -0.5345
 GMQ  O41  O  OH1   0  -0.652   -1.5449  -0.7228  -0.1956
 GMQ  O42  O  O     0  -0.448   -5.1713   2.2308  -0.1079
 GMQ  C45  C  CH3   0  -0.672  -10.6067  -2.0852  -1.9580
 GMQ  C46  C  CH3   0  -0.629   -8.8931  -3.8843  -1.8091
 GMQ  C47  C  CH3   0  -0.633  -10.1441  -3.1571   0.2370
 GMQ  H1   H  HCR6  0   0.298    0.6922   0.1687   0.4210
 GMQ  H2   H  HCR6  0   0.284    4.7258   1.6121   0.8290
 GMQ  H3   H  HCR6  0   0.275    7.1518   1.2304   0.8935
 GMQ  H4   H  HCR6  0   0.274    6.5993  -1.9493  -1.9253
 GMQ  H5   H  HCR6  0   0.288   -5.1588  -2.5512   1.5886
 GMQ  H6   H  HCR6  0   0.288   -9.2369  -0.0158  -1.8642
 GMQ  H7   H  HCR6  0   0.264   -7.2698  -3.0708   0.4318
 GMQ  H8   H  HNH1  0   0.408    2.5450  -0.5876  -1.1135
 GMQ  H9   H  HCH2  0   0.253   10.5383  -2.8367  -1.5229
 GMQ  H10  H  HCH2  0   0.270   10.9682  -1.2030  -1.0092
 GMQ  H11  H  HCH2  0   0.245   12.1347  -2.9780   0.3274
 GMQ  H12  H  HCH2  0   0.210   11.1391  -1.9064   1.3262
 GMQ  H13  H  HCH2  0   0.248    8.5988  -4.4566   1.6151
 GMQ  H14  H  HCH2  0   0.209    8.9997  -2.8014   2.1051
 GMQ  H15  H  HCH2  0   0.276    7.3316  -2.7180   0.3724
 GMQ  H16  H  HCH2  0   0.252    8.2604  -3.7654  -0.7004
 GMQ  H17  H  HCH3  0   0.261    2.3254   5.2167  -1.6487
 GMQ  H18  H  HCH3  0   0.266    1.5764   5.6836  -0.1100
 GMQ  H19  H  HCH3  0   0.260    3.2931   5.2386  -0.1666
 GMQ  H20  H  HCR6  0   0.264   -0.3602   3.5591   2.7438
 GMQ  H21  H  HCR6  0   0.270   -2.4712   3.4402   4.0101
 GMQ  H22  H  HCR6  0   0.271   -4.3103   1.9879   3.1968
 GMQ  H23  H  HCH2  0   0.234   -2.8555   0.6221  -1.0850
 GMQ  H24  H  HCH2  0   0.230   -1.1689   1.0681  -1.1907
 GMQ  H25  H  HOH1  0   0.461   -1.4626  -1.2253  -1.0127
 GMQ  H26  H  HCH3  0   0.236  -10.2275  -1.7608  -2.9287
 GMQ  H27  H  HCH3  0   0.246  -11.3726  -2.8398  -2.1416
 GMQ  H28  H  HCH3  0   0.236  -11.1012  -1.2362  -1.4823
 GMQ  H29  H  HCH3  0   0.233   -8.1310  -4.3787  -1.2061
 GMQ  H30  H  HCH3  0   0.234   -9.6660  -4.6227  -2.0302
 GMQ  H31  H  HCH3  0   0.234   -8.4338  -3.5823  -2.7517
 GMQ  H32  H  HCH3  0   0.235  -10.5827  -2.3244   0.7887
 GMQ  H33  H  HCH3  0   0.235  -10.9371  -3.8768   0.0269
 GMQ  H34  H  HCH3  0   0.233   -9.4211  -3.6487   0.8894
 GMQ  F43  F  F     0  -0.288   -7.5053   1.7494  -1.4164

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
 GMQ  O20  C19  single    1.411  0.020  1.411
 GMQ  O20  C21  single    1.408  0.020  1.408
 GMQ  C19  C18  single    1.518  0.020  1.518
 GMQ  C21  C22  single    1.522  0.020  1.522
 GMQ  C18  N17  single    1.454  0.020  1.454
 GMQ  C22  N17  single    1.455  0.020  1.455
 GMQ  N17  C15  single    1.350  0.020  1.350
 GMQ  C15  O16  double    1.225  0.020  1.225
 GMQ  C15  C12  single    1.490  0.020  1.490
 GMQ  C11  C12  aromatic  1.396  0.020  1.396
 GMQ  C11  C10  aromatic  1.376  0.020  1.376
 GMQ  C12  C13  aromatic  1.387  0.020  1.387
 GMQ  C10  C9   aromatic  1.401  0.020  1.401
 GMQ  C13  N14  aromatic  1.324  0.020  1.324
 GMQ  C9   N14  aromatic  1.328  0.020  1.328
 GMQ  C9   N7   single    1.376  0.020  1.376
 GMQ  N7   C2   single    1.377  0.020  1.377
 GMQ  C2   C1   single    1.459  0.020  1.459
 GMQ  C2   C3   double    1.358  0.020  1.358
 GMQ  O8   C1   double    1.224  0.020  1.224
 GMQ  C1   N6   single    1.372  0.020  1.372
 GMQ  C3   C4   single    1.419  0.020  1.419
 GMQ  N6   C23  single    1.455  0.020  1.455
 GMQ  N6   N5   single    1.327  0.020  1.327
 GMQ  C4   N5   double    1.297  0.020  1.297
 GMQ  C4   C24  single    1.482  0.020  1.482
 GMQ  C25  C24  aromatic  1.394  0.020  1.394
 GMQ  C25  C26  aromatic  1.384  0.020  1.384
 GMQ  C24  C29  aromatic  1.400  0.020  1.400
 GMQ  C26  C27  aromatic  1.385  0.020  1.385
 GMQ  C29  C40  single    1.504  0.020  1.504
 GMQ  C29  C28  aromatic  1.393  0.020  1.393
 GMQ  C40  O41  single    1.411  0.020  1.411
 GMQ  C27  C28  aromatic  1.384  0.020  1.384
 GMQ  C28  N30  single    1.429  0.020  1.429
 GMQ  N35  N30  single    1.344  0.020  1.344
 GMQ  N35  C34  double    1.280  0.020  1.280
 GMQ  N30  C31  single    1.381  0.020  1.381
 GMQ  C34  C33  single    1.436  0.020  1.436
 GMQ  C31  O42  double    1.218  0.020  1.218
 GMQ  C31  C32  single    1.460  0.020  1.460
 GMQ  C33  C32  aromatic  1.403  0.020  1.403
 GMQ  C33  C39  aromatic  1.391  0.020  1.391
 GMQ  C32  C36  aromatic  1.393  0.020  1.393
 GMQ  C39  C38  aromatic  1.389  0.020  1.389
 GMQ  C36  F43  single    1.332  0.020  1.332
 GMQ  C36  C37  aromatic  1.377  0.020  1.377
 GMQ  C38  C37  aromatic  1.398  0.020  1.398
 GMQ  C38  C44  single    1.523  0.020  1.523
 GMQ  C47  C44  single    1.535  0.020  1.535
 GMQ  C46  C44  single    1.535  0.020  1.535
 GMQ  C44  C45  single    1.528  0.020  1.528
 GMQ  C3   H1   single    0.930  0.020  1.080
 GMQ  C10  H2   single    0.930  0.020  1.080
 GMQ  C11  H3   single    0.930  0.020  1.080
 GMQ  C13  H4   single    0.930  0.020  1.080
 GMQ  C34  H5   single    0.930  0.020  1.080
 GMQ  C37  H6   single    0.930  0.020  1.080
 GMQ  C39  H7   single    0.930  0.020  1.080
 GMQ  N7   H8   single    0.860  0.020  1.020
 GMQ  C18  H9   single    0.970  0.020  1.090
 GMQ  C18  H10  single    0.970  0.020  1.090
 GMQ  C19  H11  single    0.970  0.020  1.090
 GMQ  C19  H12  single    0.970  0.020  1.090
 GMQ  C21  H13  single    0.970  0.020  1.090
 GMQ  C21  H14  single    0.970  0.020  1.090
 GMQ  C22  H15  single    0.970  0.020  1.090
 GMQ  C22  H16  single    0.970  0.020  1.090
 GMQ  C23  H17  single    0.970  0.020  1.090
 GMQ  C23  H18  single    0.970  0.020  1.090
 GMQ  C23  H19  single    0.970  0.020  1.090
 GMQ  C25  H20  single    0.930  0.020  1.080
 GMQ  C26  H21  single    0.930  0.020  1.080
 GMQ  C27  H22  single    0.930  0.020  1.080
 GMQ  C40  H23  single    0.970  0.020  1.090
 GMQ  C40  H24  single    0.970  0.020  1.090
 GMQ  O41  H25  single    0.850  0.020  0.980
 GMQ  C45  H26  single    0.970  0.020  1.090
 GMQ  C45  H27  single    0.970  0.020  1.090
 GMQ  C45  H28  single    0.970  0.020  1.090
 GMQ  C46  H29  single    0.970  0.020  1.090
 GMQ  C46  H30  single    0.970  0.020  1.090
 GMQ  C46  H31  single    0.970  0.020  1.090
 GMQ  C47  H32  single    0.970  0.020  1.090
 GMQ  C47  H33  single    0.970  0.020  1.090
 GMQ  C47  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
 GMQ  N6   C1   O8   121.30  3.000
 GMQ  N6   C1   C2   114.21  3.000
 GMQ  O8   C1   C2   124.48  3.000
 GMQ  N7   C2   C3   122.11  3.000
 GMQ  C3   C2   C1   119.12  3.000
 GMQ  N7   C2   C1   118.48  3.000
 GMQ  H1   C3   C4   119.92  3.000
 GMQ  H1   C3   C2   120.76  3.000
 GMQ  C4   C3   C2   119.32  3.000
 GMQ  N5   C4   C24  116.12  3.000
 GMQ  C24  C4   C3   121.71  3.000
 GMQ  N5   C4   C3   122.02  3.000
 GMQ  N14  C9   N7   114.79  3.000
 GMQ  N7   C9   C10  122.81  3.000
 GMQ  N14  C9   C10  122.36  3.000
 GMQ  H2   C10  C11  120.27  3.000
 GMQ  H2   C10  C9   121.63  3.000
 GMQ  C11  C10  C9   118.09  3.000
 GMQ  H3   C11  C12  120.32  3.000
 GMQ  H3   C11  C10  119.68  3.000
 GMQ  C12  C11  C10  119.97  3.000
 GMQ  C15  C12  C13  122.46  3.000
 GMQ  C13  C12  C11  117.02  3.000
 GMQ  C15  C12  C11  120.18  3.000
 GMQ  H4   C13  N14  115.70  3.000
 GMQ  H4   C13  C12  120.49  3.000
 GMQ  N14  C13  C12  123.80  3.000
 GMQ  N17  C15  O16  122.99  3.000
 GMQ  O16  C15  C12  119.00  3.000
 GMQ  N17  C15  C12  117.97  3.000
 GMQ  C29  C24  C25  120.03  3.000
 GMQ  C29  C24  C4   121.99  3.000
 GMQ  C25  C24  C4   117.98  3.000
 GMQ  C31  C32  C36  123.60  3.000
 GMQ  C36  C32  C33  116.83  3.000
 GMQ  C31  C32  C33  119.56  3.000
 GMQ  C39  C33  C34  121.52  3.000
 GMQ  C39  C33  C32  121.24  3.000
 GMQ  C34  C33  C32  117.24  3.000
 GMQ  H5   C34  N35  116.20  3.000
 GMQ  H5   C34  C33  120.01  3.000
 GMQ  N35  C34  C33  123.79  3.000
 GMQ  F43  C36  C37  117.72  3.000
 GMQ  C37  C36  C32  122.16  3.000
 GMQ  F43  C36  C32  120.12  3.000
 GMQ  H6   C37  C38  121.23  3.000
 GMQ  H6   C37  C36  117.94  3.000
 GMQ  C38  C37  C36  120.83  3.000
 GMQ  C44  C38  C39  119.89  3.000
 GMQ  C44  C38  C37  122.22  3.000
 GMQ  C39  C38  C37  117.89  3.000
 GMQ  H7   C39  C38  120.72  3.000
 GMQ  H7   C39  C33  118.24  3.000
 GMQ  C38  C39  C33  121.04  3.000
 GMQ  C47  C44  C46  109.42  3.000
 GMQ  C46  C44  C45  108.68  3.000
 GMQ  C47  C44  C45  108.50  3.000
 GMQ  C45  C44  C38  112.55  3.000
 GMQ  C46  C44  C38  108.89  3.000
 GMQ  C47  C44  C38  108.77  3.000
 GMQ  N6   N5   C4   118.64  3.000
 GMQ  C23  N6   N5   115.60  3.000
 GMQ  N5   N6   C1   126.40  3.000
 GMQ  C23  N6   C1   117.83  3.000
 GMQ  H8   N7   C9   115.08  3.000
 GMQ  H8   N7   C2   117.07  3.000
 GMQ  C9   N7   C2   127.13  3.000
 GMQ  C13  N14  C9   118.69  3.000
 GMQ  C22  N17  C18  112.75  3.000
 GMQ  C22  N17  C15  125.71  3.000
 GMQ  C18  N17  C15  120.79  3.000
 GMQ  H10  C18  H9   108.05  3.000
 GMQ  H10  C18  C19  110.10  3.000
 GMQ  H9   C18  C19  109.82  3.000
 GMQ  H10  C18  N17  110.01  3.000
 GMQ  H9   C18  N17  108.40  3.000
 GMQ  C19  C18  N17  110.41  3.000
 GMQ  H12  C19  H11  107.96  3.000
 GMQ  H12  C19  O20  110.68  3.000
 GMQ  H11  C19  O20  107.47  3.000
 GMQ  H12  C19  C18  109.54  3.000
 GMQ  H11  C19  C18  109.84  3.000
 GMQ  O20  C19  C18  111.27  3.000
 GMQ  C21  O20  C19  111.22  3.000
 GMQ  H14  C21  H13  108.02  3.000
 GMQ  H14  C21  C22  109.04  3.000
 GMQ  H13  C21  C22  109.29  3.000
 GMQ  H14  C21  O20  110.66  3.000
 GMQ  H13  C21  O20  107.61  3.000
 GMQ  C22  C21  O20  112.11  3.000
 GMQ  H16  C22  H15  107.91  3.000
 GMQ  H16  C22  C21  110.26  3.000
 GMQ  H15  C22  C21  108.34  3.000
 GMQ  H16  C22  N17  109.61  3.000
 GMQ  H15  C22  N17  110.94  3.000
 GMQ  C21  C22  N17  109.75  3.000
 GMQ  H19  C23  H18  109.56  3.000
 GMQ  H19  C23  H17  108.84  3.000
 GMQ  H18  C23  H17  109.44  3.000
 GMQ  H19  C23  N6   110.47  3.000
 GMQ  H18  C23  N6   107.72  3.000
 GMQ  H17  C23  N6   110.79  3.000
 GMQ  H20  C25  C26  119.78  3.000
 GMQ  H20  C25  C24  119.34  3.000
 GMQ  C26  C25  C24  120.87  3.000
 GMQ  H21  C26  C27  120.18  3.000
 GMQ  H21  C26  C25  120.16  3.000
 GMQ  C27  C26  C25  119.65  3.000
 GMQ  H22  C27  C28  119.91  3.000
 GMQ  H22  C27  C26  120.63  3.000
 GMQ  C28  C27  C26  119.46  3.000
 GMQ  N30  C28  C29  119.82  3.000
 GMQ  N30  C28  C27  118.12  3.000
 GMQ  C29  C28  C27  122.05  3.000
 GMQ  C40  C29  C28  120.00  3.000
 GMQ  C28  C29  C24  117.91  3.000
 GMQ  C40  C29  C24  122.08  3.000
 GMQ  N35  N30  C31  126.81  3.000
 GMQ  C31  N30  C28  118.36  3.000
 GMQ  N35  N30  C28  114.78  3.000
 GMQ  O42  C31  N30  120.19  3.000
 GMQ  O42  C31  C32  125.65  3.000
 GMQ  N30  C31  C32  114.16  3.000
 GMQ  N30  N35  C34  118.45  3.000
 GMQ  H24  C40  H23  105.86  3.000
 GMQ  H24  C40  O41  111.81  3.000
 GMQ  H23  C40  O41  111.39  3.000
 GMQ  H24  C40  C29  109.66  3.000
 GMQ  H23  C40  C29  109.90  3.000
 GMQ  O41  C40  C29  108.20  3.000
 GMQ  H25  O41  C40  107.85  3.000
 GMQ  H28  C45  H27  107.06  3.000
 GMQ  H28  C45  H26  108.28  3.000
 GMQ  H27  C45  H26  107.45  3.000
 GMQ  H28  C45  C44  112.25  3.000
 GMQ  H27  C45  C44  109.28  3.000
 GMQ  H26  C45  C44  112.27  3.000
 GMQ  H31  C46  H30  108.08  3.000
 GMQ  H31  C46  H29  108.00  3.000
 GMQ  H30  C46  H29  107.48  3.000
 GMQ  H31  C46  C44  111.33  3.000
 GMQ  H30  C46  C44  109.96  3.000
 GMQ  H29  C46  C44  111.84  3.000
 GMQ  H34  C47  H33  107.43  3.000
 GMQ  H34  C47  H32  107.94  3.000
 GMQ  H33  C47  H32  107.98  3.000
 GMQ  H34  C47  C44  112.17  3.000
 GMQ  H33  C47  C44  109.81  3.000
 GMQ  H32  C47  C44  111.33  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
 GMQ  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 GMQ  CONST_02  C12  C13  N14  C9      0.00   0.0  0
 GMQ  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 GMQ  CONST_04  C13  N14  C9   C10     0.00   0.0  0
 GMQ  CONST_05  N14  C13  C12  C11     0.00   0.0  0
 GMQ  CONST_06  N14  C9   C10  C11     0.00   0.0  0
 GMQ  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 GMQ  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 GMQ  CONST_09  C38  C39  C33  C32     0.00   0.0  0
 GMQ  CONST_10  C38  C37  C36  C32     0.00   0.0  0
 GMQ  CONST_11  C37  C36  C32  C33     0.00   0.0  0
 GMQ  CONST_12  C37  C38  C39  C33     0.00   0.0  0
 GMQ  CONST_13  C39  C33  C32  C36     0.00   0.0  0
 GMQ  CONST_14  C39  C38  C37  C36     0.00   0.0  0
 GMQ  CONST_15  C28  C29  C24  C25     0.00   0.0  0
 GMQ  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 GMQ  CONST_17  C29  C24  C25  C26     0.00   0.0  0
 GMQ  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 GMQ  CONST_19  C26  C25  C24  C4    180.00   0.0  0
 GMQ  CONST_20  C28  C29  C24  C4    180.00   0.0  0
 GMQ  CONST_21  N30  C28  C29  C24   180.00   0.0  0
 GMQ  CONST_22  N30  C28  C27  C26   180.00   0.0  0
 GMQ  CONST_23  N5   N6   C1   C2      0.00   0.0  0
 GMQ  CONST_24  C28  N30  C31  C32   180.00   0.0  0
 GMQ  CONST_25  N35  N30  C31  C32     0.00   0.0  0
 GMQ  CONST_26  C40  C29  C24  C4      0.00   0.0  0
 GMQ  CONST_27  C15  C12  C11  C10   180.00   0.0  0
 GMQ  CONST_28  N7   C9   C10  C11   180.00   0.0  0
 GMQ  CONST_29  N7   C9   N14  C13   180.00   0.0  0
 GMQ  CONST_30  N14  C13  C12  C15   180.00   0.0  0
 GMQ  CONST_31  F43  C36  C32  C33   180.00   0.0  0
 GMQ  CONST_32  C44  C38  C39  C33   180.00   0.0  0
 GMQ  CONST_33  C44  C38  C37  C36   180.00   0.0  0
 GMQ  CONST_34  F43  C36  C37  C38   180.00   0.0  0
 GMQ  CONST_35  C40  C29  C24  C25   180.00   0.0  0
 GMQ  CONST_36  C40  C29  C28  C27   180.00   0.0  0
 GMQ  CONST_37  C40  C29  C28  N30     0.00   0.0  0
 GMQ  CONST_38  F43  C36  C32  C31     0.00   0.0  0
 GMQ  CONST_39  C18  N17  C15  C12   180.00   0.0  0
 GMQ  CONST_43  N14  C9   N7   C2    180.00   0.0  0
 GMQ  CONST_45  C23  N6   C1   C2    180.00   0.0  0
 GMQ  CONST_46  N5   N6   C1   O8    180.00   0.0  0
 GMQ  CONST_47  O42  C31  N30  C28     0.00   0.0  0
 GMQ  CONST_48  O42  C31  N30  N35   180.00   0.0  0
 GMQ  CONST_49  H20  C25  C24  C4      0.00   0.0  0
 GMQ  CONST_50  H3   C11  C10  C9    180.00   0.0  0
 GMQ  CONST_51  H4   C13  N14  C9    180.00   0.0  0
 GMQ  CONST_52  H2   C10  C11  C12   180.00   0.0  0
 GMQ  CONST_53  H21  C26  C25  C24   180.00   0.0  0
 GMQ  CONST_54  H7   C39  C33  C32   180.00   0.0  0
 GMQ  CONST_55  H6   C37  C36  C32   180.00   0.0  0
 GMQ  CONST_56  H22  C27  C26  C25   180.00   0.0  0
 GMQ  CONST_57  C18  N17  C15  O16     0.00   0.0  0
 GMQ  CONST_59  C23  N6   C1   O8      0.00   0.0  0
 GMQ  Var_01    C25  C24  C4   C3    126.11  30.0  2
 GMQ  Var_02    O20  C19  C18  N17    55.20  30.0  1
 GMQ  Var_03    O20  C21  C22  N17   -54.55  30.0  1
 GMQ  Var_04    C21  C22  N17  C18    52.01  30.0  1
 GMQ  Var_05    C22  C21  O20  C19    58.63  30.0  1
 GMQ  Var_06    C22  N17  C18  C19   -52.76  30.0  1
 GMQ  Var_07    N35  N30  C28  C27   -90.25  30.0  2
 GMQ  Var_08    N17  C15  C12  C11   137.44  30.0  2
 GMQ  Var_09    O41  C40  C29  C24    97.07  30.0  2
 GMQ  Var_10    C47  C44  C38  C37  -120.45  30.0  2
 GMQ  Var_11    H17  C23  N6   C1     63.36  30.0  3
 GMQ  Var_12    H32  C47  C44  C38    60.51  30.0  3
 GMQ  Var_13    H29  C46  C44  C38    59.58  30.0  3
 GMQ  Var_14    H26  C45  C44  C38    61.71  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
 GMQ  plan-1  C1   0.020
 GMQ  plan-1  C2   0.020
 GMQ  plan-1  C3   0.020
 GMQ  plan-1  C4   0.020
 GMQ  plan-1  O8   0.020
 GMQ  plan-1  C24  0.020
 GMQ  plan-1  N5   0.020
 GMQ  plan-1  N6   0.020
 GMQ  plan-1  N7   0.020
 GMQ  plan-1  C23  0.020
 GMQ  plan-1  H1   0.020
 GMQ  plan-2  C9   0.020
 GMQ  plan-2  C10  0.020
 GMQ  plan-2  C11  0.020
 GMQ  plan-2  C12  0.020
 GMQ  plan-2  C13  0.020
 GMQ  plan-2  C15  0.020
 GMQ  plan-2  N7   0.020
 GMQ  plan-2  N14  0.020
 GMQ  plan-2  H2   0.020
 GMQ  plan-2  H3   0.020
 GMQ  plan-2  H4   0.020
 GMQ  plan-3  C4   0.020
 GMQ  plan-3  C24  0.020
 GMQ  plan-3  C25  0.020
 GMQ  plan-3  C26  0.020
 GMQ  plan-3  C27  0.020
 GMQ  plan-3  C28  0.020
 GMQ  plan-3  C29  0.020
 GMQ  plan-3  N30  0.020
 GMQ  plan-3  C40  0.020
 GMQ  plan-3  H20  0.020
 GMQ  plan-3  H21  0.020
 GMQ  plan-3  H22  0.020
 GMQ  plan-4  C32  0.020
 GMQ  plan-4  C33  0.020
 GMQ  plan-4  C34  0.020
 GMQ  plan-4  C36  0.020
 GMQ  plan-4  C37  0.020
 GMQ  plan-4  C38  0.020
 GMQ  plan-4  C39  0.020
 GMQ  plan-4  C44  0.020
 GMQ  plan-4  C28  0.020
 GMQ  plan-4  N30  0.020
 GMQ  plan-4  C31  0.020
 GMQ  plan-4  N35  0.020
 GMQ  plan-4  O42  0.020
 GMQ  plan-4  H5   0.020
 GMQ  plan-4  H6   0.020
 GMQ  plan-4  H7   0.020
 GMQ  plan-4  F43  0.020
 GMQ  plan-5  C2   0.020
 GMQ  plan-5  C9   0.020
 GMQ  plan-5  N7   0.020
 GMQ  plan-5  H8   0.020
 GMQ  plan-6  C12  0.020
 GMQ  plan-6  C15  0.020
 GMQ  plan-6  O16  0.020
 GMQ  plan-6  N17  0.020
 GMQ  plan-6  C18  0.020
 GMQ  plan-6  C22  0.020

