# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:10:27 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
#
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
 LQY  LQY  N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide  ligand  75  39  .  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_LQY
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
 LQY  C     C  CH3   0  -0.440   1.9411   5.4819  -0.0397
 LQY  N     N  NH1   0  -0.660   6.3645  -1.2264  -0.0987
 LQY  O     O  O2    0  -0.457   1.9072   4.0789   0.1439
 LQY  C1    C  CR6   0   0.357   0.7228   3.4527   0.1284
 LQY  N1    N  NH2   0  -0.798   9.3584  -2.7315  -1.4611
 LQY  O1    O  O     0  -0.492   5.9868  -1.2799   2.1174
 LQY  C2    C  CR16  0  -0.367  -0.4970   4.1017  -0.0218
 LQY  N2    N  N     0  -0.250  -2.8507  -0.0429   0.2520
 LQY  O2    O  O     0  -0.483   7.5158  -1.8442  -2.4199
 LQY  C3    C  CR16  0  -0.326  -1.6825   3.3809   0.0015
 LQY  N3    N  NT    0  -0.371  -3.9777  -0.8038   0.1716
 LQY  O3    O  O     0  -0.470  -6.2051  -1.0836   0.4512
 LQY  C4    C  CR6   0   0.042  -1.6879   2.0018   0.1778
 LQY  C5    C  CR16  0  -0.318  -0.4512   1.3626   0.3242
 LQY  C6    C  CR6   0  -0.017   0.7464   2.0539   0.2975
 LQY  C7    C  CR6   0   0.089   2.0195   1.3191   0.4613
 LQY  C8    C  CR16  0  -0.287   2.1992   0.4707   1.5533
 LQY  C9    C  CR16  0  -0.255   3.3727  -0.2476   1.7116
 LQY  C10   C  CR6   0  -0.044   4.3913  -0.1530   0.7683
 LQY  C11   C  CR16  0  -0.280   4.2160   0.6931  -0.3252
 LQY  C12   C  CR16  0  -0.270   3.0489   1.4231  -0.4737
 LQY  C13   C  C     0   0.541   5.6452  -0.9329   0.9936
 LQY  C14   C  CH2   0  -0.372   7.6034  -1.9463  -0.0240
 LQY  C15   C  C     0   0.493   8.1509  -2.1626  -1.4254
 LQY  C16   C  C     0   0.288  -2.9382   1.2283   0.1695
 LQY  C17   C  CH1   0  -0.062  -3.7049  -2.2270  -0.0389
 LQY  C18   C  CH2   0  -0.425  -3.0859  -2.8302   1.2244
 LQY  C19   C  CH2   0  -0.436  -3.0929  -4.3542   1.2775
 LQY  C20   C  CH2   0  -0.435  -2.4683  -5.0833   0.0883
 LQY  C21   C  CH2   0  -0.446  -3.3006  -4.9775  -1.1901
 LQY  C22   C  CH2   0  -0.432  -3.0680  -3.7224  -2.0348
 LQY  C23   C  CH2   0  -0.447  -2.8130  -2.4236  -1.2692
 LQY  C24   C  C     0   0.592  -5.2311  -0.3497   0.4568
 LQY  C25   C  CH1   0  -0.400  -5.2877   1.1125   0.8353
 LQY  C26   C  CH2   0  -0.466  -6.6820   1.7082   0.7114
 LQY  C27   C  C1    0  -0.227  -7.0236   2.0742  -0.6996
 LQY  C28   C  C1    0  -0.221  -6.1259   2.1682  -1.6758
 LQY  C29   C  CH2   0  -0.465  -4.6611   1.9277  -1.4817
 LQY  C30   C  CH1   0  -0.386  -4.2728   1.8906   0.0052
 LQY  H     H  HCH3  0   0.263   2.9893   5.7679  -0.0185
 LQY  HA    H  HCH3  0   0.233   1.5128   5.7760  -1.0007
 LQY  HB    H  HCH3  0   0.233   1.4147   6.0097   0.7594
 LQY  HN    H  HNH1  0   0.404   6.0075  -1.0408  -1.0239
 LQY  HN1   H  HNH2  0   0.409   9.8072  -2.9246  -2.3416
 LQY  HN1A  H  HNH2  0   0.414   9.8634  -2.9621  -0.6224
 LQY  H2    H  HCR6  0   0.286  -0.5480   5.1737  -0.1510
 LQY  H3    H  HCR6  0   0.258  -2.6051   3.9308  -0.1259
 LQY  H5    H  HCR6  0   0.260  -0.4294   0.2866   0.4430
 LQY  H8    H  HCR6  0   0.260   1.4192   0.3824   2.2992
 LQY  H9    H  HCR6  0   0.260   3.4946  -0.8878   2.5751
 LQY  H11   H  HCR6  0   0.258   4.9966   0.8195  -1.0648
 LQY  H12   H  HCR6  0   0.258   2.9401   2.0688  -1.3344
 LQY  H14   H  HCH2  0   0.279   8.3408  -1.4022   0.5728
 LQY  H14A  H  HCH2  0   0.282   7.4714  -2.9216   0.4560
 LQY  H17   H  HCH1  0   0.252  -4.6781  -2.6844  -0.2209
 LQY  H18   H  HCH2  0   0.222  -2.0584  -2.4646   1.3142
 LQY  H18A  H  HCH2  0   0.232  -3.6266  -2.4583   2.0995
 LQY  H19   H  HCH2  0   0.229  -2.5797  -4.6570   2.1940
 LQY  H19A  H  HCH2  0   0.213  -4.1267  -4.7004   1.3845
 LQY  H20   H  HCH2  0   0.216  -1.4462  -4.7301  -0.0856
 LQY  H20A  H  HCH2  0   0.229  -2.3758  -6.1382   0.3583
 LQY  H21   H  HCH2  0   0.231  -3.1145  -5.8476  -1.8244
 LQY  H21A  H  HCH2  0   0.215  -4.3583  -5.0448  -0.9146
 LQY  H22   H  HCH2  0   0.223  -2.2139  -3.8854  -2.6974
 LQY  H22A  H  HCH2  0   0.223  -3.9310  -3.5889  -2.6927
 LQY  H23   H  HCH2  0   0.240  -2.9554  -1.5915  -1.9629
 LQY  H23A  H  HCH2  0   0.226  -1.7672  -2.3733  -0.9561
 LQY  H25   H  HCH1  0   0.305  -4.9772   1.1587   1.8879
 LQY  H26   H  HCH2  0   0.254  -7.4253   1.0168   1.1111
 LQY  H26A  H  HCH2  0   0.257  -6.7429   2.5989   1.3447
 LQY  H27   H  H     0   0.242  -8.0668   2.2776  -0.9149
 LQY  H28   H  H     0   0.242  -6.4489   2.4289  -2.6777
 LQY  H29   H  HCH2  0   0.251  -4.3757   0.9947  -1.9818
 LQY  H29A  H  HCH2  0   0.262  -4.0846   2.7096  -1.9836
 LQY  H30   H  HCH1  0   0.286  -4.2502   2.9124   0.3861

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
 LQY  C    O     single    1.415  0.020  1.415
 LQY  N    C13   single    1.340  0.020  1.340
 LQY  N    C14   single    1.435  0.020  1.435
 LQY  O    C1    single    1.340  0.020  1.340
 LQY  C1   C2    aromatic  1.390  0.020  1.390
 LQY  C1   C6    aromatic  1.409  0.020  1.409
 LQY  N1   C15   single    1.335  0.020  1.335
 LQY  O1   C13   double    1.225  0.020  1.225
 LQY  C2   C3    aromatic  1.388  0.020  1.388
 LQY  N2   N3    single    1.362  0.020  1.362
 LQY  N2   C16   double    1.277  0.020  1.277
 LQY  O2   C15   double    1.222  0.020  1.222
 LQY  C3   C4    aromatic  1.390  0.020  1.390
 LQY  N3   C17   single    1.464  0.020  1.464
 LQY  N3   C24   single    1.363  0.020  1.363
 LQY  O3   C24   double    1.220  0.020  1.220
 LQY  C4   C5    aromatic  1.400  0.020  1.400
 LQY  C4   C16   single    1.470  0.020  1.470
 LQY  C5   C6    aromatic  1.383  0.020  1.383
 LQY  C6   C7    single    1.479  0.020  1.479
 LQY  C7   C8    aromatic  1.394  0.020  1.394
 LQY  C7   C12   aromatic  1.395  0.020  1.395
 LQY  C8   C9    aromatic  1.385  0.020  1.385
 LQY  C9   C10   aromatic  1.391  0.020  1.391
 LQY  C10  C11   aromatic  1.394  0.020  1.394
 LQY  C10  C13   single    1.494  0.020  1.494
 LQY  C11  C12   aromatic  1.385  0.020  1.385
 LQY  C14  C15   single    1.520  0.020  1.520
 LQY  C16  C30   single    1.499  0.020  1.499
 LQY  C17  C18   single    1.531  0.020  1.531
 LQY  C17  C23   single    1.532  0.020  1.532
 LQY  C18  C19   single    1.525  0.020  1.525
 LQY  C19  C20   single    1.528  0.020  1.528
 LQY  C20  C21   single    1.529  0.020  1.529
 LQY  C21  C22   single    1.531  0.020  1.531
 LQY  C22  C23   single    1.529  0.020  1.529
 LQY  C24  C25   single    1.512  0.020  1.512
 LQY  C25  C26   single    1.521  0.020  1.521
 LQY  C25  C30   single    1.525  0.020  1.525
 LQY  C26  C27   single    1.497  0.020  1.497
 LQY  C27  C28   double    1.330  0.020  1.330
 LQY  C28  C29   single    1.497  0.020  1.497
 LQY  C29  C30   single    1.537  0.020  1.537
 LQY  C    H     single    0.970  0.020  1.090
 LQY  C    HA    single    0.970  0.020  1.090
 LQY  C    HB    single    0.970  0.020  1.090
 LQY  N    HN    single    0.860  0.020  1.020
 LQY  N1   HN1   single    0.860  0.020  1.020
 LQY  N1   HN1A  single    0.860  0.020  1.020
 LQY  C2   H2    single    0.930  0.020  1.080
 LQY  C3   H3    single    0.930  0.020  1.080
 LQY  C5   H5    single    0.930  0.020  1.080
 LQY  C8   H8    single    0.930  0.020  1.080
 LQY  C9   H9    single    0.930  0.020  1.080
 LQY  C11  H11   single    0.930  0.020  1.080
 LQY  C12  H12   single    0.930  0.020  1.080
 LQY  C14  H14   single    0.970  0.020  1.090
 LQY  C14  H14A  single    0.970  0.020  1.090
 LQY  C17  H17   single    0.970  0.020  1.090
 LQY  C18  H18   single    0.970  0.020  1.090
 LQY  C18  H18A  single    0.970  0.020  1.090
 LQY  C19  H19   single    0.970  0.020  1.090
 LQY  C19  H19A  single    0.970  0.020  1.090
 LQY  C20  H20   single    0.970  0.020  1.090
 LQY  C20  H20A  single    0.970  0.020  1.090
 LQY  C21  H21   single    0.970  0.020  1.090
 LQY  C21  H21A  single    0.970  0.020  1.090
 LQY  C22  H22   single    0.970  0.020  1.090
 LQY  C22  H22A  single    0.970  0.020  1.090
 LQY  C23  H23   single    0.970  0.020  1.090
 LQY  C23  H23A  single    0.970  0.020  1.090
 LQY  C25  H25   single    0.970  0.020  1.090
 LQY  C26  H26   single    0.970  0.020  1.090
 LQY  C26  H26A  single    0.970  0.020  1.090
 LQY  C27  H27   single    0.930  0.020  1.080
 LQY  C28  H28   single    0.930  0.020  1.080
 LQY  C29  H29   single    0.970  0.020  1.090
 LQY  C29  H29A  single    0.970  0.020  1.090
 LQY  C30  H30   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
 LQY  HB    C    HA   108.93  3.000
 LQY  HB    C    H    108.86  3.000
 LQY  HA    C    H    108.93  3.000
 LQY  HB    C    O    111.86  3.000
 LQY  HA    C    O    111.81  3.000
 LQY  H     C    O    106.35  3.000
 LQY  HN    N    C14  116.46  3.000
 LQY  HN    N    C13  121.14  3.000
 LQY  C14   N    C13  122.06  3.000
 LQY  C1    O    C    118.88  3.000
 LQY  C6    C1   C2   119.42  3.000
 LQY  C6    C1   O    116.59  3.000
 LQY  C2    C1   O    123.98  3.000
 LQY  HN1A  N1   HN1  117.48  3.000
 LQY  HN1A  N1   C15  121.96  3.000
 LQY  HN1   N1   C15  120.54  3.000
 LQY  H2    C2   C3   118.48  3.000
 LQY  H2    C2   C1   121.15  3.000
 LQY  C3    C2   C1   120.36  3.000
 LQY  C16   N2   N3   119.71  3.000
 LQY  H3    C3   C4   121.06  3.000
 LQY  H3    C3   C2   117.56  3.000
 LQY  C4    C3   C2   121.38  3.000
 LQY  C24   N3   C17  121.68  3.000
 LQY  C24   N3   N2   124.21  3.000
 LQY  C17   N3   N2   113.40  3.000
 LQY  C16   C4   C5   120.78  3.000
 LQY  C16   C4   C3   121.63  3.000
 LQY  C5    C4   C3   117.57  3.000
 LQY  H5    C5   C6   118.78  3.000
 LQY  H5    C5   C4   118.88  3.000
 LQY  C6    C5   C4   122.33  3.000
 LQY  C7    C6   C5   119.66  3.000
 LQY  C7    C6   C1   121.39  3.000
 LQY  C5    C6   C1   118.94  3.000
 LQY  C12   C7   C8   118.38  3.000
 LQY  C12   C7   C6   121.61  3.000
 LQY  C8    C7   C6   119.99  3.000
 LQY  H8    C8   C9   119.30  3.000
 LQY  H8    C8   C7   119.75  3.000
 LQY  C9    C8   C7   120.94  3.000
 LQY  H9    C9   C10  119.92  3.000
 LQY  H9    C9   C8   119.58  3.000
 LQY  C10   C9   C8   120.50  3.000
 LQY  C13   C10  C11  122.75  3.000
 LQY  C13   C10  C9   118.47  3.000
 LQY  C11   C10  C9   118.76  3.000
 LQY  H11   C11  C12  118.23  3.000
 LQY  H11   C11  C10  121.07  3.000
 LQY  C12   C11  C10  120.68  3.000
 LQY  H12   C12  C11  119.01  3.000
 LQY  H12   C12  C7   120.25  3.000
 LQY  C11   C12  C7   120.73  3.000
 LQY  C10   C13  O1   121.36  3.000
 LQY  C10   C13  N    116.22  3.000
 LQY  O1    C13  N    122.42  3.000
 LQY  H14A  C14  H14  106.57  3.000
 LQY  H14A  C14  C15  108.71  3.000
 LQY  H14   C14  C15  109.33  3.000
 LQY  H14A  C14  N    111.45  3.000
 LQY  H14   C14  N    111.16  3.000
 LQY  C15   C14  N    109.54  3.000
 LQY  C14   C15  O2   121.73  3.000
 LQY  C14   C15  N1   114.27  3.000
 LQY  O2    C15  N1   124.00  3.000
 LQY  C30   C16  C4   121.69  3.000
 LQY  C30   C16  N2   120.53  3.000
 LQY  C4    C16  N2   117.72  3.000
 LQY  H17   C17  C23  109.37  3.000
 LQY  H17   C17  C18  109.47  3.000
 LQY  C23   C17  C18  112.14  3.000
 LQY  H17   C17  N3   105.38  3.000
 LQY  C23   C17  N3   110.40  3.000
 LQY  C18   C17  N3   109.86  3.000
 LQY  H18A  C18  H18  106.55  3.000
 LQY  H18A  C18  C19  108.04  3.000
 LQY  H18   C18  C19  109.59  3.000
 LQY  H18A  C18  C17  109.06  3.000
 LQY  H18   C18  C17  108.41  3.000
 LQY  C19   C18  C17  114.88  3.000
 LQY  H19A  C19  H19  105.88  3.000
 LQY  H19A  C19  C20  108.11  3.000
 LQY  H19   C19  C20  109.17  3.000
 LQY  H19A  C19  C18  108.88  3.000
 LQY  H19   C19  C18  107.69  3.000
 LQY  C20   C19  C18  116.60  3.000
 LQY  H20A  C20  H20  105.75  3.000
 LQY  H20A  C20  C21  108.63  3.000
 LQY  H20   C20  C21  110.67  3.000
 LQY  H20A  C20  C19  107.63  3.000
 LQY  H20   C20  C19  110.55  3.000
 LQY  C21   C20  C19  113.27  3.000
 LQY  H21A  C21  H21  105.16  3.000
 LQY  H21A  C21  C22  109.64  3.000
 LQY  H21   C21  C22  107.86  3.000
 LQY  H21A  C21  C20  108.13  3.000
 LQY  H21   C21  C20  109.72  3.000
 LQY  C22   C21  C20  115.81  3.000
 LQY  H22A  C22  H22  105.67  3.000
 LQY  H22A  C22  C23  109.21  3.000
 LQY  H22   C22  C23  107.45  3.000
 LQY  H22A  C22  C21  108.20  3.000
 LQY  H22   C22  C21  109.33  3.000
 LQY  C23   C22  C21  116.46  3.000
 LQY  H23A  C23  H23  105.75  3.000
 LQY  H23A  C23  C22  110.00  3.000
 LQY  H23   C23  C22  107.90  3.000
 LQY  H23A  C23  C17  108.73  3.000
 LQY  H23   C23  C17  109.65  3.000
 LQY  C22   C23  C17  114.45  3.000
 LQY  C25   C24  O3   123.60  3.000
 LQY  C25   C24  N3   114.14  3.000
 LQY  O3    C24  N3   122.20  3.000
 LQY  H25   C25  C30  108.19  3.000
 LQY  H25   C25  C26  108.70  3.000
 LQY  C30   C25  C26  111.47  3.000
 LQY  H25   C25  C24  105.67  3.000
 LQY  C30   C25  C24  109.42  3.000
 LQY  C26   C25  C24  113.12  3.000
 LQY  H26A  C26  H26  105.42  3.000
 LQY  H26A  C26  C27  109.49  3.000
 LQY  H26   C26  C27  110.17  3.000
 LQY  H26A  C26  C25  108.81  3.000
 LQY  H26   C26  C25  110.27  3.000
 LQY  C27   C26  C25  112.43  3.000
 LQY  H27   C27  C28  119.37  3.000
 LQY  H27   C27  C26  116.90  3.000
 LQY  C28   C27  C26  123.72  3.000
 LQY  H28   C28  C29  116.73  3.000
 LQY  H28   C28  C27  119.61  3.000
 LQY  C29   C28  C27  123.65  3.000
 LQY  H29A  C29  H29  105.18  3.000
 LQY  H29A  C29  C30  109.15  3.000
 LQY  H29   C29  C30  110.79  3.000
 LQY  H29A  C29  C28  109.97  3.000
 LQY  H29   C29  C28  109.41  3.000
 LQY  C30   C29  C28  112.11  3.000
 LQY  H30   C30  C29  108.68  3.000
 LQY  H30   C30  C25  107.56  3.000
 LQY  C29   C30  C25  111.77  3.000
 LQY  H30   C30  C16  110.93  3.000
 LQY  C29   C30  C16  109.97  3.000
 LQY  C25   C30  C16  107.91  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
 LQY  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 LQY  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 LQY  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 LQY  CONST_06  C7    C6   C1   C2    180.00   0.0  0
 LQY  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 LQY  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 LQY  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 LQY  CONST_10  C7    C6   C5   C4    180.00   0.0  0
 LQY  CONST_13  C9    C8   C7   C6    180.00   0.0  0
 LQY  CONST_14  C11   C12  C7   C6    180.00   0.0  0
 LQY  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 LQY  CONST_16  C10   C11  C12  C7      0.00   0.0  0
 LQY  CONST_17  C11   C12  C7   C8      0.00   0.0  0
 LQY  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 LQY  CONST_19  C12   C7   C8   C9      0.00   0.0  0
 LQY  CONST_20  C12   C11  C10  C9      0.00   0.0  0
 LQY  CONST_21  C16   C4   C3   C2    180.00   0.0  0
 LQY  CONST_22  C16   C4   C5   C6    180.00   0.0  0
 LQY  CONST_23  C25   C24  N3   N2      0.00   0.0  0
 LQY  CONST_24  C25   C24  N3   C17   180.00   0.0  0
 LQY  CONST_25  C3    C2   C1   O     180.00   0.0  0
 LQY  CONST_26  C5    C6   C1   O     180.00   0.0  0
 LQY  CONST_27  C7    C6   C1   O       0.00   0.0  0
 LQY  CONST_28  C13   C10  C9   C8    180.00   0.0  0
 LQY  CONST_29  C13   C10  C11  C12   180.00   0.0  0
 LQY  CONST_30  O3    C24  N3   N2    180.00   0.0  0
 LQY  CONST_31  C17   N3   C24  O3      0.00   0.0  0
 LQY  CONST_32  H3    C3   C2   C1    180.00   0.0  0
 LQY  CONST_33  H5    C5   C6   C1    180.00   0.0  0
 LQY  CONST_34  H2    C2   C3   C4    180.00   0.0  0
 LQY  CONST_35  H8    C8   C7   C6      0.00   0.0  0
 LQY  CONST_36  H12   C12  C7   C6      0.00   0.0  0
 LQY  CONST_37  H9    C9   C8   C7    180.00   0.0  0
 LQY  CONST_38  H11   C11  C12  C7    180.00   0.0  0
 LQY  CONST_39  C14   N    C13  C10   180.00   0.0  0
 LQY  CONST_40  HN    N    C13  C10     0.00   0.0  0
 LQY  CONST_41  C14   N    C13  O1      0.00   0.0  0
 LQY  CONST_42  HN1   N1   C15  O2      0.00   0.0  0
 LQY  CONST_43  HN1A  N1   C15  O2    180.00   0.0  0
 LQY  Var_01    C3    C4   C16  N2    175.60  30.0  2
 LQY  Var_02    C4    C16  N2   N3   -176.29  30.0  1
 LQY  Var_03    C17   N3   N2   C16   166.23  30.0  1
 LQY  Var_04    C28   C27  C26  C25   -14.82  30.0  1
 LQY  Var_05    C29   C28  C27  C26    -0.39  30.0  1
 LQY  Var_06    C30   C29  C28  C27   -13.49  30.0  1
 LQY  Var_07    C2    C1   O    C      -1.84  30.0  2
 LQY  Var_08    C9    C10  C13  N     155.88  30.0  1
 LQY  Var_09    H     C    O    C1   -178.48  30.0  3
 LQY  Var_10    N1    C15  C14  N     174.90  30.0  3
 LQY  Var_11    C15   C14  N    C13   178.08  30.0  3

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
 LQY  chir_01  C17  N3   C18  C23  positiv
 LQY  chir_02  C25  C30  C26  C24  negativ
 LQY  chir_03  C30  C16  C25  C29  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
 LQY  plan-1  O     0.020
 LQY  plan-1  C1    0.020
 LQY  plan-1  C2    0.020
 LQY  plan-1  C3    0.020
 LQY  plan-1  C4    0.020
 LQY  plan-1  C5    0.020
 LQY  plan-1  C6    0.020
 LQY  plan-1  C7    0.020
 LQY  plan-1  C16   0.020
 LQY  plan-1  H2    0.020
 LQY  plan-1  H3    0.020
 LQY  plan-1  H5    0.020
 LQY  plan-2  C6    0.020
 LQY  plan-2  C7    0.020
 LQY  plan-2  C8    0.020
 LQY  plan-2  C9    0.020
 LQY  plan-2  C10   0.020
 LQY  plan-2  C11   0.020
 LQY  plan-2  C12   0.020
 LQY  plan-2  C13   0.020
 LQY  plan-2  H8    0.020
 LQY  plan-2  H9    0.020
 LQY  plan-2  H11   0.020
 LQY  plan-2  H12   0.020
 LQY  plan-3  N     0.020
 LQY  plan-3  O1    0.020
 LQY  plan-3  C10   0.020
 LQY  plan-3  C13   0.020
 LQY  plan-3  C14   0.020
 LQY  plan-3  HN    0.020
 LQY  plan-4  N1    0.020
 LQY  plan-4  O2    0.020
 LQY  plan-4  C14   0.020
 LQY  plan-4  C15   0.020
 LQY  plan-4  HN1   0.020
 LQY  plan-4  HN1A  0.020
 LQY  plan-5  N2    0.020
 LQY  plan-5  N3    0.020
 LQY  plan-5  O3    0.020
 LQY  plan-5  C17   0.020
 LQY  plan-5  C24   0.020
 LQY  plan-5  C25   0.020

