# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:01:40 2020
#   Inital geometry file: a 232 line input string
#   Ligand name: ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[C@H]6CN8CCOCC8)c9ccccc9
#
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
 F3Q  F3Q  ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide  ligand  95  53  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F3Q
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
 F3Q  C1   C  CH2   0  -0.499  -1.8093  -4.0471   0.4891
 F3Q  C2   C  CH2   0  -0.458  -0.8757  -5.2529   0.4751
 F3Q  C3   C  CH2   0  -0.273   1.1358  -3.8253   0.0950
 F3Q  C4   C  CH2   0  -0.471   0.4939  -4.8560   1.0048
 F3Q  C5   C  CR5   0   0.377  -1.1489  -2.8324  -0.0767
 F3Q  N6   N  NR5   0  -0.517   0.1944  -2.7680  -0.2333
 F3Q  C7   C  CR5   0   0.308   0.5517  -1.5454  -0.7502
 F3Q  C8   C  CR15  0  -0.395  -0.5865  -0.8190  -0.9413
 F3Q  C9   C  CR5   0  -0.197  -1.6779  -1.6283  -0.5195
 F3Q  C10  C  C     0   0.457  -3.0967  -1.2901  -0.4483
 F3Q  O11  O  O     0  -0.468  -3.8387  -1.7689   0.3977
 F3Q  N12  N  NT    0  -0.657  -3.5799  -0.3686  -1.3544
 F3Q  C13  C  CR6   0   0.027   1.9552  -1.1773  -0.9959
 F3Q  C14  C  CR16  0  -0.370   2.5974  -1.6151  -2.1668
 F3Q  C15  C  CR6   0  -0.119   2.6296  -0.3673  -0.0882
 F3Q  C16  C  CR56  0   0.303   4.5586  -0.4069  -1.4545
 F3Q  C17  C  CR56  0   0.317   3.8963  -1.2210  -2.3611
 F3Q  O18  O  O     0  -0.484   4.7155  -1.4972  -3.4000
 F3Q  C19  C  CH2   0   0.071   5.9778  -0.9157  -3.0934
 F3Q  O20  O  O     0  -0.484   5.8088  -0.1567  -1.9015
 F3Q  C21  C  C     0   0.539   1.9776   0.0013   1.2096
 F3Q  N22  N  NT    0  -0.446   1.8643   1.3289   1.4545
 F3Q  O23  O  O     0  -0.459   1.6514  -0.8733   1.9925
 F3Q  C24  C  CH1   0  -0.159   1.3890   1.8354   2.7350
 F3Q  C25  C  CH2   0  -0.475  -0.1331   1.8233   2.7288
 F3Q  C26  C  CH2   0  -0.370   1.6223   2.2867   0.3953
 F3Q  C27  C  CR6   0   0.053   0.1800   2.7441   0.3944
 F3Q  C28  C  CR6   0   0.109  -0.6496   2.5265   1.4971
 F3Q  C29  C  CR16  0  -0.308  -1.9618   2.9931   1.4520
 F3Q  C30  C  CR16  0  -0.250  -2.4467   3.6711   0.3450
 F3Q  C31  C  CR16  0  -0.263  -1.6158   3.8905  -0.7465
 F3Q  C32  C  CR16  0  -0.281  -0.3124   3.4229  -0.7168
 F3Q  C33  C  CH2   0  -0.255   2.0146   1.1717   3.9588
 F3Q  C34  C  CR16  0  -0.341   3.9524   0.0441  -0.3115
 F3Q  N35  N  NT    0  -0.414   3.4180   0.8873   3.7775
 F3Q  C36  C  CH2   0  -0.292   3.9313  -0.0294   4.7720
 F3Q  C37  C  CH2   0  -0.188   5.3675  -0.3877   4.4449
 F3Q  O38  O  O2    0  -0.486   6.1827   0.7615   4.3644
 F3Q  C39  C  CH2   0  -0.186   5.6847   1.6647   3.4033
 F3Q  C40  C  CH2   0  -0.302   4.2515   2.0677   3.6949
 F3Q  C41  C  CR6   0   0.289  -4.8482   0.2265  -1.1180
 F3Q  C42  C  CR6   0   0.266  -2.9637  -0.0995  -2.6024
 F3Q  C43  C  CR16  0  -0.255  -5.0458   1.0433  -0.0104
 F3Q  C44  C  CR16  0  -0.348  -6.2711   1.6456   0.2143
 F3Q  C45  C  CR6   0   0.353  -7.3204   1.4496  -0.6825
 F3Q  C46  C  CR16  0  -0.384  -7.1243   0.6393  -1.7976
 F3Q  C47  C  CR16  0  -0.268  -5.8963   0.0290  -2.0055
 F3Q  C48  C  CR16  0  -0.258  -2.6281  -1.1360  -3.4664
 F3Q  C49  C  CR16  0  -0.250  -2.0238  -0.8545  -4.6829
 F3Q  C50  C  CR16  0  -0.261  -1.7727   0.4601  -5.0539
 F3Q  C51  C  CR16  0  -0.260  -2.1319   1.4950  -4.1991
 F3Q  C52  C  CR16  0  -0.258  -2.7252   1.2178  -2.9773
 F3Q  O53  O  OH1   0  -0.632  -8.4907   2.0670  -0.4263
 F3Q  H1   H  HCH2  0   0.254  -2.7277  -4.2622  -0.0587
 F3Q  H2   H  HCH2  0   0.247  -2.1178  -3.8386   1.5177
 F3Q  H3   H  HCH2  0   0.248  -1.3044  -6.0539   1.0786
 F3Q  H4   H  HCH2  0   0.229  -0.7771  -5.6421  -0.5428
 F3Q  H5   H  HCH2  0   0.263   2.0053  -3.3748   0.5723
 F3Q  H6   H  HCH2  0   0.246   1.4763  -4.3004  -0.8287
 F3Q  H7   H  HCH2  0   0.236   0.3966  -4.4502   2.0159
 F3Q  H8   H  HCH2  0   0.253   1.1587  -5.7182   1.0693
 F3Q  H9   H  HCR5  0   0.247  -0.6282   0.1910  -1.3158
 F3Q  H10  H  HCR6  0   0.271   2.0753  -2.2271  -2.8901
 F3Q  H11  H  HCH2  0   0.240   6.7191  -1.7026  -2.9298
 F3Q  H12  H  HCH1  0   0.262   1.6985   2.8870   2.7476
 F3Q  H13  H  HCH2  0   0.255  -0.4919   0.7901   2.7555
 F3Q  H14  H  HCH2  0   0.254  -0.5194   2.3139   3.6260
 F3Q  H15  H  HCH2  0   0.265   2.2834   3.1499   0.5293
 F3Q  H16  H  HCH2  0   0.279   1.8741   1.8575  -0.5729
 F3Q  H17  H  HCR6  0   0.246  -2.6092   2.8341   2.3072
 F3Q  H18  H  HCR6  0   0.250  -3.4677   4.0310   0.3357
 F3Q  H19  H  HCR6  0   0.254  -1.9826   4.4199  -1.6167
 F3Q  H20  H  HCR6  0   0.244   0.3369   3.5848  -1.5702
 F3Q  H21  H  HCH2  0   0.209   1.8330   1.8497   4.8111
 F3Q  H22  H  HCH2  0   0.239   1.5037   0.2383   4.1889
 F3Q  H23  H  HCR6  0   0.281   4.4679   0.6812   0.3953
 F3Q  H25  H  HCH2  0   0.190   3.8788   0.3869   5.7937
 F3Q  H26  H  HCH2  0   0.238   3.3288  -0.9409   4.7633
 F3Q  H27  H  HCH2  0   0.233   5.7855  -1.0303   5.2215
 F3Q  H28  H  HCH2  0   0.198   5.3906  -0.9418   3.4954
 F3Q  H29  H  HCH2  0   0.235   6.3336   2.5417   3.4122
 F3Q  H30  H  HCH2  0   0.198   5.7330   1.2181   2.3994
 F3Q  H31  H  HCH2  0   0.240   3.9111   2.7124   2.8818
 F3Q  H32  H  HCH2  0   0.194   4.2109   2.6683   4.6213
 F3Q  H33  H  HCR6  0   0.263  -4.2313   1.2174   0.6807
 F3Q  H34  H  HCR6  0   0.264  -6.4157   2.2794   1.0804
 F3Q  H35  H  HCR6  0   0.273  -7.9294   0.4751  -2.5044
 F3Q  H36  H  HCR6  0   0.263  -5.7584  -0.6034  -2.8739
 F3Q  H37  H  HCR6  0   0.259  -2.8356  -2.1608  -3.1871
 F3Q  H38  H  HCR6  0   0.256  -1.7611  -1.6664  -5.3487
 F3Q  H39  H  HCR6  0   0.255  -1.3049   0.6784  -6.0049
 F3Q  H40  H  HCR6  0   0.255  -1.9406   2.5228  -4.4795
 F3Q  H41  H  HCR6  0   0.263  -2.9851   2.0206  -2.2998
 F3Q  H42  H  HOH1  0   0.475  -9.1419   1.8503  -1.1030
 F3Q  H24  H  HCH2  0   0.246   6.2897  -0.2598  -3.9074

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
 F3Q  C19  O20  single    1.423  0.020  1.423
 F3Q  C19  O18  single    1.423  0.020  1.423
 F3Q  O20  C16  single    1.351  0.020  1.351
 F3Q  O18  C17  single    1.351  0.020  1.351
 F3Q  C16  C17  aromatic  1.387  0.020  1.387
 F3Q  C16  C34  aromatic  1.370  0.020  1.370
 F3Q  C17  C14  aromatic  1.371  0.020  1.371
 F3Q  C34  C15  aromatic  1.403  0.020  1.403
 F3Q  C14  C13  aromatic  1.405  0.020  1.405
 F3Q  O53  C45  single    1.348  0.020  1.348
 F3Q  C15  C13  aromatic  1.391  0.020  1.391
 F3Q  C15  C21  single    1.498  0.020  1.498
 F3Q  C13  C7   single    1.472  0.020  1.472
 F3Q  C45  C44  aromatic  1.394  0.020  1.394
 F3Q  C45  C46  aromatic  1.392  0.020  1.392
 F3Q  C3   N6   single    1.453  0.020  1.453
 F3Q  C3   C4   single    1.517  0.020  1.517
 F3Q  C44  C43  aromatic  1.384  0.020  1.384
 F3Q  C21  O23  double    1.218  0.020  1.218
 F3Q  C21  N22  single    1.355  0.020  1.355
 F3Q  C7   N6   aromatic  1.375  0.020  1.375
 F3Q  C7   C8   aromatic  1.364  0.020  1.364
 F3Q  C26  N22  single    1.448  0.020  1.448
 F3Q  C26  C27  single    1.513  0.020  1.513
 F3Q  N6   C5   aromatic  1.354  0.020  1.354
 F3Q  N22  C24  single    1.457  0.020  1.457
 F3Q  C46  C47  aromatic  1.387  0.020  1.387
 F3Q  C32  C27  aromatic  1.392  0.020  1.392
 F3Q  C32  C31  aromatic  1.385  0.020  1.385
 F3Q  C8   C9   aromatic  1.423  0.020  1.423
 F3Q  C4   C2   single    1.521  0.020  1.521
 F3Q  C43  C41  aromatic  1.390  0.020  1.390
 F3Q  C27  C28  aromatic  1.397  0.020  1.397
 F3Q  C31  C30  aromatic  1.389  0.020  1.389
 F3Q  C36  C37  single    1.516  0.020  1.516
 F3Q  C36  N35  single    1.447  0.020  1.447
 F3Q  C5   C9   aromatic  1.388  0.020  1.388
 F3Q  C5   C1   single    1.494  0.020  1.494
 F3Q  C47  C41  aromatic  1.388  0.020  1.388
 F3Q  C33  C24  single    1.526  0.020  1.526
 F3Q  C33  N35  single    1.443  0.020  1.443
 F3Q  C2   C1   single    1.525  0.020  1.525
 F3Q  O38  C37  single    1.411  0.020  1.411
 F3Q  O38  C39  single    1.410  0.020  1.410
 F3Q  C24  C25  single    1.522  0.020  1.522
 F3Q  C9   C10  single    1.460  0.020  1.460
 F3Q  C41  N12  single    1.421  0.020  1.421
 F3Q  C40  N35  single    1.447  0.020  1.447
 F3Q  C40  C39  single    1.517  0.020  1.517
 F3Q  C28  C25  single    1.509  0.020  1.509
 F3Q  C28  C29  aromatic  1.393  0.020  1.393
 F3Q  C30  C29  aromatic  1.386  0.020  1.386
 F3Q  C10  N12  single    1.380  0.020  1.380
 F3Q  C10  O11  double    1.223  0.020  1.223
 F3Q  N12  C42  single    1.418  0.020  1.418
 F3Q  C42  C48  aromatic  1.390  0.020  1.390
 F3Q  C42  C52  aromatic  1.390  0.020  1.390
 F3Q  C48  C49  aromatic  1.387  0.020  1.387
 F3Q  C52  C51  aromatic  1.386  0.020  1.386
 F3Q  C49  C50  aromatic  1.389  0.020  1.389
 F3Q  C51  C50  aromatic  1.389  0.020  1.389
 F3Q  C1   H1   single    0.970  0.020  1.090
 F3Q  C1   H2   single    0.970  0.020  1.090
 F3Q  C2   H3   single    0.970  0.020  1.090
 F3Q  C2   H4   single    0.970  0.020  1.090
 F3Q  C3   H5   single    0.970  0.020  1.090
 F3Q  C3   H6   single    0.970  0.020  1.090
 F3Q  C4   H7   single    0.970  0.020  1.090
 F3Q  C4   H8   single    0.970  0.020  1.090
 F3Q  C8   H9   single    0.930  0.020  1.080
 F3Q  C14  H10  single    0.930  0.020  1.080
 F3Q  C19  H11  single    0.970  0.020  1.090
 F3Q  C24  H12  single    0.970  0.020  1.090
 F3Q  C25  H13  single    0.970  0.020  1.090
 F3Q  C25  H14  single    0.970  0.020  1.090
 F3Q  C26  H15  single    0.970  0.020  1.090
 F3Q  C26  H16  single    0.970  0.020  1.090
 F3Q  C29  H17  single    0.930  0.020  1.080
 F3Q  C30  H18  single    0.930  0.020  1.080
 F3Q  C31  H19  single    0.930  0.020  1.080
 F3Q  C32  H20  single    0.930  0.020  1.080
 F3Q  C33  H21  single    0.970  0.020  1.090
 F3Q  C33  H22  single    0.970  0.020  1.090
 F3Q  C34  H23  single    0.930  0.020  1.080
 F3Q  C36  H25  single    0.970  0.020  1.090
 F3Q  C36  H26  single    0.970  0.020  1.090
 F3Q  C37  H27  single    0.970  0.020  1.090
 F3Q  C37  H28  single    0.970  0.020  1.090
 F3Q  C39  H29  single    0.970  0.020  1.090
 F3Q  C39  H30  single    0.970  0.020  1.090
 F3Q  C40  H31  single    0.970  0.020  1.090
 F3Q  C40  H32  single    0.970  0.020  1.090
 F3Q  C43  H33  single    0.930  0.020  1.080
 F3Q  C44  H34  single    0.930  0.020  1.080
 F3Q  C46  H35  single    0.930  0.020  1.080
 F3Q  C47  H36  single    0.930  0.020  1.080
 F3Q  C48  H37  single    0.930  0.020  1.080
 F3Q  C49  H38  single    0.930  0.020  1.080
 F3Q  C50  H39  single    0.930  0.020  1.080
 F3Q  C51  H40  single    0.930  0.020  1.080
 F3Q  C52  H41  single    0.930  0.020  1.080
 F3Q  O53  H42  single    0.850  0.020  0.980
 F3Q  C19  H24  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
 F3Q  H2   C1   H1   105.80  3.000
 F3Q  H2   C1   C5   109.02  3.000
 F3Q  H1   C1   C5   110.01  3.000
 F3Q  H2   C1   C2   109.39  3.000
 F3Q  H1   C1   C2   110.79  3.000
 F3Q  C5   C1   C2   111.65  3.000
 F3Q  H4   C2   H3   106.80  3.000
 F3Q  H4   C2   C4   109.61  3.000
 F3Q  H3   C2   C4   110.66  3.000
 F3Q  H4   C2   C1   110.18  3.000
 F3Q  H3   C2   C1   109.57  3.000
 F3Q  C4   C2   C1   109.98  3.000
 F3Q  H6   C3   H5   107.54  3.000
 F3Q  H6   C3   N6   109.10  3.000
 F3Q  H5   C3   N6   108.37  3.000
 F3Q  H6   C3   C4   110.08  3.000
 F3Q  H5   C3   C4   110.84  3.000
 F3Q  N6   C3   C4   110.83  3.000
 F3Q  H8   C4   H7   107.03  3.000
 F3Q  H8   C4   C3   108.34  3.000
 F3Q  H7   C4   C3   109.87  3.000
 F3Q  H8   C4   C2   111.29  3.000
 F3Q  H7   C4   C2   109.79  3.000
 F3Q  C3   C4   C2   110.45  3.000
 F3Q  C9   C5   N6   107.46  3.000
 F3Q  C9   C5   C1   131.14  3.000
 F3Q  N6   C5   C1   121.40  3.000
 F3Q  C7   N6   C5   110.10  3.000
 F3Q  C5   N6   C3   125.59  3.000
 F3Q  C7   N6   C3   124.31  3.000
 F3Q  C13  C7   C8   129.74  3.000
 F3Q  C8   C7   N6   108.03  3.000
 F3Q  C13  C7   N6   122.22  3.000
 F3Q  H9   C8   C9   127.32  3.000
 F3Q  H9   C8   C7   125.45  3.000
 F3Q  C9   C8   C7   107.20  3.000
 F3Q  C10  C9   C8   128.91  3.000
 F3Q  C10  C9   C5   123.76  3.000
 F3Q  C8   C9   C5   107.20  3.000
 F3Q  N12  C10  O11  120.22  3.000
 F3Q  O11  C10  C9   122.18  3.000
 F3Q  N12  C10  C9   117.57  3.000
 F3Q  C42  N12  C41  117.07  3.000
 F3Q  C42  N12  C10  123.56  3.000
 F3Q  C41  N12  C10  118.88  3.000
 F3Q  C15  C13  C14  120.23  3.000
 F3Q  C15  C13  C7   119.94  3.000
 F3Q  C14  C13  C7   119.80  3.000
 F3Q  H10  C14  C17  121.67  3.000
 F3Q  H10  C14  C13  120.84  3.000
 F3Q  C17  C14  C13  117.48  3.000
 F3Q  C34  C15  C21  118.42  3.000
 F3Q  C21  C15  C13  119.83  3.000
 F3Q  C34  C15  C13  121.60  3.000
 F3Q  C34  C16  O20  128.64  3.000
 F3Q  C34  C16  C17  121.82  3.000
 F3Q  O20  C16  C17  109.53  3.000
 F3Q  O18  C17  C16  109.45  3.000
 F3Q  C16  C17  C14  121.90  3.000
 F3Q  O18  C17  C14  128.63  3.000
 F3Q  C19  O18  C17  106.77  3.000
 F3Q  H24  C19  H11  110.52  3.000
 F3Q  H24  C19  O20  109.77  3.000
 F3Q  H11  C19  O20  109.82  3.000
 F3Q  H24  C19  O18  109.79  3.000
 F3Q  H11  C19  O18  109.84  3.000
 F3Q  O20  C19  O18  107.04  3.000
 F3Q  C19  O20  C16  106.75  3.000
 F3Q  O23  C21  N22  124.40  3.000
 F3Q  N22  C21  C15  115.72  3.000
 F3Q  O23  C21  C15  119.77  3.000
 F3Q  C26  N22  C24  110.99  3.000
 F3Q  C24  N22  C21  121.80  3.000
 F3Q  C26  N22  C21  122.00  3.000
 F3Q  H12  C24  C33  106.99  3.000
 F3Q  H12  C24  C25  106.86  3.000
 F3Q  C33  C24  C25  114.18  3.000
 F3Q  H12  C24  N22  104.57  3.000
 F3Q  C25  C24  N22  108.66  3.000
 F3Q  C33  C24  N22  114.82  3.000
 F3Q  H14  C25  H13  106.73  3.000
 F3Q  H14  C25  C28  109.86  3.000
 F3Q  H13  C25  C28  110.35  3.000
 F3Q  H14  C25  C24  110.27  3.000
 F3Q  H13  C25  C24  109.60  3.000
 F3Q  C28  C25  C24  109.98  3.000
 F3Q  H16  C26  H15  106.26  3.000
 F3Q  H16  C26  C27  109.82  3.000
 F3Q  H15  C26  C27  109.70  3.000
 F3Q  H16  C26  N22  110.55  3.000
 F3Q  H15  C26  N22  109.32  3.000
 F3Q  C27  C26  N22  111.08  3.000
 F3Q  C32  C27  C28  119.73  3.000
 F3Q  C28  C27  C26  121.23  3.000
 F3Q  C32  C27  C26  119.02  3.000
 F3Q  C29  C28  C27  118.79  3.000
 F3Q  C29  C28  C25  120.30  3.000
 F3Q  C27  C28  C25  120.90  3.000
 F3Q  H17  C29  C30  119.53  3.000
 F3Q  H17  C29  C28  119.19  3.000
 F3Q  C30  C29  C28  121.28  3.000
 F3Q  H18  C30  C31  120.32  3.000
 F3Q  H18  C30  C29  119.97  3.000
 F3Q  C31  C30  C29  119.71  3.000
 F3Q  H19  C31  C32  120.07  3.000
 F3Q  H19  C31  C30  120.40  3.000
 F3Q  C32  C31  C30  119.53  3.000
 F3Q  H20  C32  C31  119.75  3.000
 F3Q  H20  C32  C27  119.29  3.000
 F3Q  C31  C32  C27  120.96  3.000
 F3Q  H22  C33  H21  106.63  3.000
 F3Q  H22  C33  N35  108.29  3.000
 F3Q  H21  C33  N35  112.20  3.000
 F3Q  H22  C33  C24  110.49  3.000
 F3Q  H21  C33  C24  106.53  3.000
 F3Q  N35  C33  C24  112.55  3.000
 F3Q  H23  C34  C16  121.86  3.000
 F3Q  H23  C34  C15  121.18  3.000
 F3Q  C16  C34  C15  116.96  3.000
 F3Q  C40  N35  C36  110.59  3.000
 F3Q  C40  N35  C33  113.98  3.000
 F3Q  C36  N35  C33  112.55  3.000
 F3Q  H26  C36  H25  107.19  3.000
 F3Q  H26  C36  C37  108.87  3.000
 F3Q  H25  C36  C37  109.50  3.000
 F3Q  H26  C36  N35  109.11  3.000
 F3Q  H25  C36  N35  112.35  3.000
 F3Q  C37  C36  N35  109.73  3.000
 F3Q  H28  C37  H27  108.04  3.000
 F3Q  H28  C37  O38  110.42  3.000
 F3Q  H27  C37  O38  107.39  3.000
 F3Q  H28  C37  C36  108.99  3.000
 F3Q  H27  C37  C36  110.40  3.000
 F3Q  O38  C37  C36  111.54  3.000
 F3Q  C39  O38  C37  110.89  3.000
 F3Q  H30  C39  H29  107.92  3.000
 F3Q  H30  C39  C40  108.95  3.000
 F3Q  H29  C39  C40  110.29  3.000
 F3Q  H30  C39  O38  110.28  3.000
 F3Q  H29  C39  O38  107.42  3.000
 F3Q  C40  C39  O38  111.89  3.000
 F3Q  H32  C40  H31  106.98  3.000
 F3Q  H32  C40  C39  109.90  3.000
 F3Q  H31  C40  C39  107.95  3.000
 F3Q  H32  C40  N35  111.98  3.000
 F3Q  H31  C40  N35  110.14  3.000
 F3Q  C39  C40  N35  109.78  3.000
 F3Q  C47  C41  C43  119.07  3.000
 F3Q  C47  C41  N12  120.55  3.000
 F3Q  C43  C41  N12  120.37  3.000
 F3Q  C52  C42  C48  119.82  3.000
 F3Q  C52  C42  N12  119.46  3.000
 F3Q  C48  C42  N12  120.69  3.000
 F3Q  H33  C43  C44  119.52  3.000
 F3Q  H33  C43  C41  119.75  3.000
 F3Q  C44  C43  C41  120.73  3.000
 F3Q  H34  C44  C45  119.75  3.000
 F3Q  H34  C44  C43  120.19  3.000
 F3Q  C45  C44  C43  120.05  3.000
 F3Q  O53  C45  C46  122.76  3.000
 F3Q  C46  C45  C44  119.41  3.000
 F3Q  O53  C45  C44  117.83  3.000
 F3Q  H35  C46  C47  119.55  3.000
 F3Q  H35  C46  C45  120.39  3.000
 F3Q  C47  C46  C45  120.06  3.000
 F3Q  H36  C47  C46  119.33  3.000
 F3Q  H36  C47  C41  119.98  3.000
 F3Q  C46  C47  C41  120.68  3.000
 F3Q  H37  C48  C49  120.13  3.000
 F3Q  H37  C48  C42  119.95  3.000
 F3Q  C49  C48  C42  119.92  3.000
 F3Q  H38  C49  C50  120.12  3.000
 F3Q  H38  C49  C48  119.54  3.000
 F3Q  C50  C49  C48  120.34  3.000
 F3Q  H39  C50  C51  120.14  3.000
 F3Q  H39  C50  C49  120.26  3.000
 F3Q  C51  C50  C49  119.60  3.000
 F3Q  H40  C51  C52  119.59  3.000
 F3Q  H40  C51  C50  120.15  3.000
 F3Q  C52  C51  C50  120.26  3.000
 F3Q  H41  C52  C51  120.41  3.000
 F3Q  H41  C52  C42  119.53  3.000
 F3Q  C51  C52  C42  120.04  3.000
 F3Q  H42  O53  C45  110.50  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
 F3Q  CONST_01  C13  C7   N6   C5    180.00   0.0  0
 F3Q  CONST_02  C8   C7   N6   C5      0.00   0.0  0
 F3Q  CONST_03  C7   C8   C9   C5      0.00   0.0  0
 F3Q  CONST_06  C9   C8   C7   N6      0.00   0.0  0
 F3Q  CONST_07  C8   C9   C5   N6      0.00   0.0  0
 F3Q  CONST_08  C17  C14  C13  C7    180.00   0.0  0
 F3Q  CONST_09  C34  C15  C13  C7    180.00   0.0  0
 F3Q  CONST_10  C9   C5   N6   C7      0.00   0.0  0
 F3Q  CONST_13  C13  C7   C8   C9    180.00   0.0  0
 F3Q  CONST_14  C16  C17  C14  C13     0.00   0.0  0
 F3Q  CONST_15  C16  C34  C15  C13     0.00   0.0  0
 F3Q  CONST_16  C34  C16  C17  C14     0.00   0.0  0
 F3Q  CONST_17  C34  C15  C13  C14     0.00   0.0  0
 F3Q  CONST_18  C17  C16  C34  C15     0.00   0.0  0
 F3Q  CONST_19  C17  C14  C13  C15     0.00   0.0  0
 F3Q  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 F3Q  CONST_21  C30  C29  C28  C27     0.00   0.0  0
 F3Q  CONST_22  C31  C32  C27  C28     0.00   0.0  0
 F3Q  CONST_23  C31  C30  C29  C28     0.00   0.0  0
 F3Q  CONST_24  C32  C27  C28  C29     0.00   0.0  0
 F3Q  CONST_25  C32  C31  C30  C29     0.00   0.0  0
 F3Q  CONST_26  C45  C44  C43  C41     0.00   0.0  0
 F3Q  CONST_27  C45  C46  C47  C41     0.00   0.0  0
 F3Q  CONST_28  C50  C49  C48  C42     0.00   0.0  0
 F3Q  CONST_29  C50  C51  C52  C42     0.00   0.0  0
 F3Q  CONST_30  C46  C45  C44  C43     0.00   0.0  0
 F3Q  CONST_31  C46  C47  C41  C43     0.00   0.0  0
 F3Q  CONST_32  C47  C46  C45  C44     0.00   0.0  0
 F3Q  CONST_33  C47  C41  C43  C44     0.00   0.0  0
 F3Q  CONST_34  C51  C52  C42  C48     0.00   0.0  0
 F3Q  CONST_35  C51  C50  C49  C48     0.00   0.0  0
 F3Q  CONST_36  C52  C42  C48  C49     0.00   0.0  0
 F3Q  CONST_37  C52  C51  C50  C49     0.00   0.0  0
 F3Q  CONST_38  C13  C7   N6   C3      0.00   0.0  0
 F3Q  CONST_39  C10  C9   C5   C1      0.00   0.0  0
 F3Q  CONST_40  C10  C9   C5   N6    180.00   0.0  0
 F3Q  CONST_41  C21  C15  C13  C7      0.00   0.0  0
 F3Q  CONST_42  C10  C9   C8   C7    180.00   0.0  0
 F3Q  CONST_43  C44  C43  C41  N12   180.00   0.0  0
 F3Q  CONST_44  C46  C47  C41  N12   180.00   0.0  0
 F3Q  CONST_45  C49  C48  C42  N12   180.00   0.0  0
 F3Q  CONST_46  C51  C52  C42  N12   180.00   0.0  0
 F3Q  CONST_47  C21  C15  C13  C14   180.00   0.0  0
 F3Q  CONST_48  C21  C15  C34  C16   180.00   0.0  0
 F3Q  CONST_49  O53  C45  C44  C43   180.00   0.0  0
 F3Q  CONST_50  O53  C45  C46  C47   180.00   0.0  0
 F3Q  CONST_52  C24  N22  C21  C15   180.00   0.0  0
 F3Q  CONST_53  H9   C8   C9   C5    180.00   0.0  0
 F3Q  CONST_54  H10  C14  C13  C7      0.00   0.0  0
 F3Q  CONST_55  H23  C34  C15  C13   180.00   0.0  0
 F3Q  CONST_56  H17  C29  C28  C25     0.00   0.0  0
 F3Q  CONST_57  H20  C32  C27  C26     0.00   0.0  0
 F3Q  CONST_58  H19  C31  C32  C27   180.00   0.0  0
 F3Q  CONST_59  H18  C30  C29  C28   180.00   0.0  0
 F3Q  CONST_60  H34  C44  C43  C41   180.00   0.0  0
 F3Q  CONST_61  H35  C46  C47  C41   180.00   0.0  0
 F3Q  CONST_62  H38  C49  C48  C42   180.00   0.0  0
 F3Q  CONST_63  H40  C51  C52  C42   180.00   0.0  0
 F3Q  CONST_64  H36  C47  C41  C43   180.00   0.0  0
 F3Q  CONST_65  H33  C43  C44  C45   180.00   0.0  0
 F3Q  CONST_66  H41  C52  C42  C48   180.00   0.0  0
 F3Q  CONST_67  H39  C50  C49  C48   180.00   0.0  0
 F3Q  CONST_68  H37  C48  C49  C50   180.00   0.0  0
 F3Q  CONST_72  C24  N22  C21  O23     0.00   0.0  0
 F3Q  CONST_73  C41  N12  C10  O11     0.00   0.0  0
 F3Q  Var_01    C3   C4   C2   C1    -63.57  30.0  1
 F3Q  Var_02    N6   C3   C4   C2     47.09  30.0  1
 F3Q  Var_03    N6   C5   C1   C2    -15.91  30.0  1
 F3Q  Var_04    C7   N6   C3   C4    163.23  30.0  1
 F3Q  Var_05    C5   C1   C2   C4     46.23  30.0  1
 F3Q  Var_06    O18  C19  O20  C16     6.55  30.0  1
 F3Q  Var_07    O20  C19  O18  C17    -6.65  30.0  1
 F3Q  Var_08    C34  C16  O20  C19   176.84  30.0  1
 F3Q  Var_09    C32  C27  C26  N22  -165.73  30.0  1
 F3Q  Var_10    C27  C26  N22  C24   -51.32  30.0  1
 F3Q  Var_11    C27  C28  C25  C24    17.91  30.0  1
 F3Q  Var_12    O38  C37  C36  N35    57.21  30.0  1
 F3Q  Var_13    O38  C39  C40  N35   -56.33  30.0  1
 F3Q  Var_14    C39  C40  N35  C36    56.18  30.0  1
 F3Q  Var_15    C40  N35  C36  C37   -56.70  30.0  1
 F3Q  Var_16    C40  C39  O38  C37    56.91  30.0  1
 F3Q  Var_17    N22  C21  C15  C13  -123.57  30.0  2
 F3Q  Var_18    C36  N35  C33  C24  -165.33  30.0  3
 F3Q  Var_19    C48  C42  N12  C41  -121.39  30.0  2
 F3Q  Var_20    C43  C41  N12  C42  -123.28  30.0  3
 F3Q  Var_21    N12  C10  C9   C5   -154.53  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F3Q  chir_01  C24  N22  C33  C25  positiv

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
 F3Q  plan-1  N12  0.020
 F3Q  plan-1  C42  0.020
 F3Q  plan-1  C48  0.020
 F3Q  plan-1  C49  0.020
 F3Q  plan-1  C50  0.020
 F3Q  plan-1  C51  0.020
 F3Q  plan-1  C52  0.020
 F3Q  plan-1  H37  0.020
 F3Q  plan-1  H38  0.020
 F3Q  plan-1  H39  0.020
 F3Q  plan-1  H40  0.020
 F3Q  plan-1  H41  0.020
 F3Q  plan-2  C1   0.020
 F3Q  plan-2  C3   0.020
 F3Q  plan-2  C5   0.020
 F3Q  plan-2  N6   0.020
 F3Q  plan-2  C7   0.020
 F3Q  plan-2  C8   0.020
 F3Q  plan-2  C9   0.020
 F3Q  plan-2  C10  0.020
 F3Q  plan-2  C13  0.020
 F3Q  plan-2  H9   0.020
 F3Q  plan-3  C7   0.020
 F3Q  plan-3  C13  0.020
 F3Q  plan-3  C14  0.020
 F3Q  plan-3  C15  0.020
 F3Q  plan-3  C16  0.020
 F3Q  plan-3  C17  0.020
 F3Q  plan-3  O18  0.020
 F3Q  plan-3  O20  0.020
 F3Q  plan-3  C21  0.020
 F3Q  plan-3  C34  0.020
 F3Q  plan-3  H10  0.020
 F3Q  plan-3  H23  0.020
 F3Q  plan-4  C25  0.020
 F3Q  plan-4  C26  0.020
 F3Q  plan-4  C27  0.020
 F3Q  plan-4  C28  0.020
 F3Q  plan-4  C29  0.020
 F3Q  plan-4  C30  0.020
 F3Q  plan-4  C31  0.020
 F3Q  plan-4  C32  0.020
 F3Q  plan-4  H17  0.020
 F3Q  plan-4  H18  0.020
 F3Q  plan-4  H19  0.020
 F3Q  plan-4  H20  0.020
 F3Q  plan-5  N12  0.020
 F3Q  plan-5  C41  0.020
 F3Q  plan-5  C43  0.020
 F3Q  plan-5  C44  0.020
 F3Q  plan-5  C45  0.020
 F3Q  plan-5  C46  0.020
 F3Q  plan-5  C47  0.020
 F3Q  plan-5  O53  0.020
 F3Q  plan-5  H33  0.020
 F3Q  plan-5  H34  0.020
 F3Q  plan-5  H35  0.020
 F3Q  plan-5  H36  0.020
 F3Q  plan-6  C9   0.020
 F3Q  plan-6  C10  0.020
 F3Q  plan-6  O11  0.020
 F3Q  plan-6  N12  0.020
 F3Q  plan-6  C41  0.020
 F3Q  plan-6  C42  0.020
 F3Q  plan-7  C15  0.020
 F3Q  plan-7  C21  0.020
 F3Q  plan-7  N22  0.020
 F3Q  plan-7  O23  0.020
 F3Q  plan-7  C24  0.020
 F3Q  plan-7  C26  0.020

