# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 09:36:52 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C@@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
#
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
 SQQ  SQQ  8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one  ligand  71  42  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SQQ
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
 SQQ  C2   C   CR6   0   0.599  -33.9107  -2.7029  18.6691
 SQQ  C4   C   CR66  0   0.596  -33.5388  -2.7317  16.4407
 SQQ  C5   C   CR66  0  -0.103  -33.0516  -4.0451  16.5238
 SQQ  C6   C   CR16  0  -0.047  -33.0577  -4.6025  17.8054
 SQQ  CAG  C   CH3   0  -0.436  -36.9858  -1.3821  22.7375
 SQQ  CAH  C   CR6   0   0.338  -35.7291  -0.4967  20.9255
 SQQ  CAI  C   CR16  0  -0.384  -36.2127   0.7902  21.1212
 SQQ  CAJ  C   CR16  0  -0.254  -35.7812   1.8300  20.3045
 SQQ  CAK  C   CR16  0  -0.286  -34.8557   1.5890  19.3046
 SQQ  CAL  C   CR16  0  -0.291  -34.3539   0.3075  19.1130
 SQQ  CAM  C   CR6   0   0.258  -34.7902  -0.7472  19.9061
 SQQ  CAQ  C   CR16  0  -0.171  -32.6215  -4.7100  15.3476
 SQQ  CAR  C   CR6   0  -0.205  -32.6752  -4.0855  14.1511
 SQQ  CAS  C   CR6   0   0.568  -33.1289  -2.7025  14.0547
 SQQ  CAU  C   CH1   0   0.326  -32.9419   0.2938  15.1614
 SQQ  CAV  C   CH2   0  -0.194  -30.9934   0.9231  16.2538
 SQQ  CAW  C   CH1   0  -0.152  -31.5413   2.3353  16.4574
 SQQ  CAX  C   CH2   0  -0.185  -32.6044   2.5882  15.3953
 SQQ  CAZ  C   CR6   0   0.168  -32.2338  -4.7421  12.9074
 SQQ  CBA  C   CR16  0  -0.296  -30.8978  -5.0881  12.7217
 SQQ  CBB  C   CR16  0  -0.263  -30.4669  -5.7219  11.5692
 SQQ  CBC  C   CR6   0   0.057  -31.3697  -6.0429  10.5571
 SQQ  CBD  C   CR16  0  -0.261  -32.7108  -5.7051  10.7304
 SQQ  CBE  C   CR6   0  -0.083  -33.1236  -5.0680  11.8868
 SQQ  CBF  C   CR6   0   0.223  -30.9068  -6.7257   9.3282
 SQQ  CBG  C   CR16  0  -0.346  -31.7697  -7.4788   8.5380
 SQQ  CBH  C   CR16  0  -0.142  -31.2631  -8.0800   7.3962
 SQQ  CBI  C   CR16  0  -0.336  -29.9256  -7.9201   7.0843
 SQQ  CBJ  C   CR6   0   0.237  -29.1228  -7.1662   7.9404
 SQQ  CBK  C   CH3   0  -0.727  -27.6585  -6.9968   7.6700
 SQQ  N1   N   N     0  -0.465  -33.4680  -3.9604  18.8715
 SQQ  N3   N   N     0  -0.492  -33.9771  -2.0832  17.5032
 SQQ  NAA  N   NH1   0  -0.742  -34.3156  -2.0572  19.7835
 SQQ  NAC  N   NR6   0  -0.595  -33.5786  -2.1021  15.2265
 SQQ  NAD  N   NH2   0  -0.792  -30.5377   3.3775  16.3985
 SQQ  NAF  N   N     0  -0.448  -29.6154  -6.5883   9.0288
 SQQ  OBM  O   O     0  -0.455  -33.1192  -2.0747  13.0097
 SQQ  OBN  O   O2    0  -0.486  -32.0457  -0.0235  16.1799
 SQQ  OBO  O   O2    0  -0.492  -33.5479   1.5325  15.3713
 SQQ  CL1  CL  CL    0  -0.121  -34.8065  -4.7041  12.0711
 SQQ  H1   H   HCR6  0   0.284  -32.7062  -5.6198  17.9474
 SQQ  H2   H   HCH3  0   0.263  -37.1252  -2.3591  23.1927
 SQQ  H3   H   HCH3  0   0.232  -36.5832  -0.6961  23.4867
 SQQ  H4   H   HCH3  0   0.231  -37.9555  -1.0081  22.4001
 SQQ  H5   H   HCR6  0   0.281  -36.9356   0.9944  21.8994
 SQQ  H6   H   HCR6  0   0.258  -36.1747   2.8255  20.4616
 SQQ  H7   H   HCR6  0   0.249  -34.5107   2.3934  18.6682
 SQQ  H8   H   HCR6  0   0.283  -33.6251   0.1331  18.3366
 SQQ  H9   H   HCR6  0   0.280  -32.2668  -5.7317  15.4207
 SQQ  H12  H   HCH1  0   0.206  -32.4016   0.3081  14.1987
 SQQ  H13  H   HCH2  0   0.204  -30.3924   0.8968  15.3311
 SQQ  H14  H   HCH2  0   0.246  -30.3465   0.6269  17.0811
 SQQ  H15  H   HCH1  0   0.244  -32.0200   2.3828  17.4409
 SQQ  H16  H   HCH2  0   0.205  -32.1245   2.6928  14.4100
 SQQ  H17  H   HCH2  0   0.250  -33.1494   3.5100  15.5997
 SQQ  H18  H   HCR6  0   0.263  -30.1829  -4.8469  13.4980
 SQQ  H19  H   HCR6  0   0.261  -29.4218  -5.9726  11.4542
 SQQ  H20  H   HCR6  0   0.275  -33.4407  -5.9229   9.9623
 SQQ  H21  H   HCR6  0   0.269  -32.8082  -7.6129   8.8064
 SQQ  H22  H   HCR6  0   0.273  -31.9087  -8.6714   6.7605
 SQQ  H23  H   HCR6  0   0.265  -29.5029  -8.3733   6.1975
 SQQ  H24  H   HCH3  0   0.250  -27.2622  -6.1369   8.2062
 SQQ  H25  H   HCH3  0   0.255  -27.1041  -7.8789   7.9979
 SQQ  H26  H   HCH3  0   0.247  -27.4612  -6.8700   6.6059
 SQQ  H27  H   HNH1  0   0.408  -34.3340  -2.6303  20.6138
 SQQ  H28  H   HNH2  0   0.356  -29.9032   3.2934  17.1822
 SQQ  H29  H   HNH2  0   0.344  -29.9725   3.2760  15.5632
 SQQ  CAT  C   CH2   0  -0.406  -34.0659  -0.7327  15.1439
 SQQ  OBL  O   O2    0  -0.476  -36.0899  -1.5674  21.6590
 SQQ  H10  H   HCH2  0   0.293  -34.7259  -0.5586  15.9900
 SQQ  H11  H   HCH2  0   0.294  -34.6453  -0.6199  14.2300

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
 SQQ  CBK  CBJ  single    1.499  0.020  1.499
 SQQ  CBI  CBJ  aromatic  1.395  0.020  1.395
 SQQ  CBI  CBH  aromatic  1.383  0.020  1.383
 SQQ  CBJ  NAF  aromatic  1.327  0.020  1.327
 SQQ  CBH  CBG  aromatic  1.386  0.020  1.386
 SQQ  NAF  CBF  aromatic  1.333  0.020  1.333
 SQQ  CBG  CBF  aromatic  1.391  0.020  1.391
 SQQ  CBF  CBC  single    1.480  0.020  1.480
 SQQ  CBC  CBD  aromatic  1.394  0.020  1.394
 SQQ  CBC  CBB  aromatic  1.394  0.020  1.394
 SQQ  CBD  CBE  aromatic  1.383  0.020  1.383
 SQQ  CBB  CBA  aromatic  1.384  0.020  1.384
 SQQ  CBE  CL1  single    1.732  0.020  1.732
 SQQ  CBE  CAZ  aromatic  1.393  0.020  1.393
 SQQ  CBA  CAZ  aromatic  1.393  0.020  1.393
 SQQ  CAZ  CAR  single    1.474  0.020  1.474
 SQQ  OBM  CAS  double    1.219  0.020  1.219
 SQQ  CAS  CAR  single    1.459  0.020  1.459
 SQQ  CAS  NAC  single    1.391  0.020  1.391
 SQQ  CAR  CAQ  double    1.351  0.020  1.351
 SQQ  CAX  OBO  single    1.416  0.020  1.416
 SQQ  CAX  CAW  single    1.524  0.020  1.524
 SQQ  OBO  CAU  single    1.395  0.020  1.395
 SQQ  NAD  CAW  single    1.448  0.020  1.448
 SQQ  CAU  CAT  single    1.522  0.020  1.522
 SQQ  CAU  OBN  single    1.393  0.020  1.393
 SQQ  CAT  NAC  single    1.456  0.020  1.456
 SQQ  NAC  C4   single    1.368  0.020  1.368
 SQQ  CAW  CAV  single    1.528  0.020  1.528
 SQQ  CAQ  C5   single    1.418  0.020  1.418
 SQQ  CAV  OBN  single    1.417  0.020  1.417
 SQQ  C4   C5   aromatic  1.403  0.020  1.403
 SQQ  C4   N3   aromatic  1.320  0.020  1.320
 SQQ  C5   C6   aromatic  1.398  0.020  1.398
 SQQ  N3   C2   aromatic  1.322  0.020  1.322
 SQQ  C6   N1   aromatic  1.310  0.020  1.310
 SQQ  C2   N1   aromatic  1.349  0.020  1.349
 SQQ  C2   NAA  single    1.350  0.020  1.350
 SQQ  CAL  CAK  aromatic  1.390  0.020  1.390
 SQQ  CAL  CAM  aromatic  1.390  0.020  1.390
 SQQ  CAK  CAJ  aromatic  1.384  0.020  1.384
 SQQ  NAA  CAM  single    1.399  0.020  1.399
 SQQ  CAM  CAH  aromatic  1.408  0.020  1.408
 SQQ  CAJ  CAI  aromatic  1.391  0.020  1.391
 SQQ  CAH  CAI  aromatic  1.389  0.020  1.389
 SQQ  CAH  OBL  single    1.347  0.020  1.347
 SQQ  OBL  CAG  single    1.414  0.020  1.414
 SQQ  C6   H1   single    0.930  0.020  1.080
 SQQ  CAG  H2   single    0.970  0.020  1.090
 SQQ  CAG  H3   single    0.970  0.020  1.090
 SQQ  CAG  H4   single    0.970  0.020  1.090
 SQQ  CAI  H5   single    0.930  0.020  1.080
 SQQ  CAJ  H6   single    0.930  0.020  1.080
 SQQ  CAK  H7   single    0.930  0.020  1.080
 SQQ  CAL  H8   single    0.930  0.020  1.080
 SQQ  CAQ  H9   single    0.930  0.020  1.080
 SQQ  CAT  H10  single    0.970  0.020  1.090
 SQQ  CAT  H11  single    0.970  0.020  1.090
 SQQ  CAU  H12  single    0.970  0.020  1.090
 SQQ  CAV  H13  single    0.970  0.020  1.090
 SQQ  CAV  H14  single    0.970  0.020  1.090
 SQQ  CAW  H15  single    0.970  0.020  1.090
 SQQ  CAX  H16  single    0.970  0.020  1.090
 SQQ  CAX  H17  single    0.970  0.020  1.090
 SQQ  CBA  H18  single    0.930  0.020  1.080
 SQQ  CBB  H19  single    0.930  0.020  1.080
 SQQ  CBD  H20  single    0.930  0.020  1.080
 SQQ  CBG  H21  single    0.930  0.020  1.080
 SQQ  CBH  H22  single    0.930  0.020  1.080
 SQQ  CBI  H23  single    0.930  0.020  1.080
 SQQ  CBK  H24  single    0.970  0.020  1.090
 SQQ  CBK  H25  single    0.970  0.020  1.090
 SQQ  CBK  H26  single    0.970  0.020  1.090
 SQQ  NAA  H27  single    0.860  0.020  1.020
 SQQ  NAD  H28  single    0.890  0.020  1.040
 SQQ  NAD  H29  single    0.890  0.020  1.040

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
 SQQ  NAA  C2   N3   119.26  3.000
 SQQ  NAA  C2   N1   114.87  3.000
 SQQ  N3   C2   N1   125.87  3.000
 SQQ  NAC  C4   N3   118.60  3.000
 SQQ  N3   C4   C5   121.84  3.000
 SQQ  NAC  C4   C5   119.56  3.000
 SQQ  CAQ  C5   C6   125.10  3.000
 SQQ  C6   C5   C4   115.22  3.000
 SQQ  CAQ  C5   C4   119.67  3.000
 SQQ  H1   C6   N1   117.00  3.000
 SQQ  H1   C6   C5   119.49  3.000
 SQQ  N1   C6   C5   123.51  3.000
 SQQ  H4   CAG  H3   108.89  3.000
 SQQ  H4   CAG  H2   108.86  3.000
 SQQ  H3   CAG  H2   108.93  3.000
 SQQ  H4   CAG  OBL  111.81  3.000
 SQQ  H3   CAG  OBL  111.82  3.000
 SQQ  H2   CAG  OBL  106.44  3.000
 SQQ  OBL  CAH  CAM  115.55  3.000
 SQQ  OBL  CAH  CAI  124.51  3.000
 SQQ  CAM  CAH  CAI  119.94  3.000
 SQQ  H5   CAI  CAJ  119.26  3.000
 SQQ  H5   CAI  CAH  120.60  3.000
 SQQ  CAJ  CAI  CAH  120.13  3.000
 SQQ  H6   CAJ  CAK  120.56  3.000
 SQQ  H6   CAJ  CAI  119.33  3.000
 SQQ  CAK  CAJ  CAI  120.11  3.000
 SQQ  H7   CAK  CAL  119.29  3.000
 SQQ  H7   CAK  CAJ  120.58  3.000
 SQQ  CAL  CAK  CAJ  120.12  3.000
 SQQ  H8   CAL  CAM  120.00  3.000
 SQQ  H8   CAL  CAK  119.49  3.000
 SQQ  CAM  CAL  CAK  120.52  3.000
 SQQ  NAA  CAM  CAL  123.65  3.000
 SQQ  NAA  CAM  CAH  117.15  3.000
 SQQ  CAL  CAM  CAH  119.17  3.000
 SQQ  H9   CAQ  CAR  120.56  3.000
 SQQ  H9   CAQ  C5   119.03  3.000
 SQQ  CAR  CAQ  C5   120.40  3.000
 SQQ  CAZ  CAR  CAS  117.37  3.000
 SQQ  CAS  CAR  CAQ  120.61  3.000
 SQQ  CAZ  CAR  CAQ  121.98  3.000
 SQQ  OBM  CAS  NAC  120.15  3.000
 SQQ  NAC  CAS  CAR  117.00  3.000
 SQQ  OBM  CAS  CAR  122.85  3.000
 SQQ  H12  CAU  OBO  109.41  3.000
 SQQ  H12  CAU  OBN  109.00  3.000
 SQQ  OBO  CAU  OBN  111.82  3.000
 SQQ  H12  CAU  CAT  111.10  3.000
 SQQ  OBN  CAU  CAT  109.26  3.000
 SQQ  OBO  CAU  CAT  106.25  3.000
 SQQ  H14  CAV  H13  107.77  3.000
 SQQ  H14  CAV  OBN  107.36  3.000
 SQQ  H13  CAV  OBN  110.21  3.000
 SQQ  H14  CAV  CAW  111.24  3.000
 SQQ  H13  CAV  CAW  109.23  3.000
 SQQ  OBN  CAV  CAW  110.97  3.000
 SQQ  H15  CAW  NAD  107.96  3.000
 SQQ  H15  CAW  CAX  108.30  3.000
 SQQ  NAD  CAW  CAX  109.61  3.000
 SQQ  H15  CAW  CAV  108.46  3.000
 SQQ  NAD  CAW  CAV  114.27  3.000
 SQQ  CAX  CAW  CAV  108.09  3.000
 SQQ  H17  CAX  H16  107.78  3.000
 SQQ  H17  CAX  OBO  107.48  3.000
 SQQ  H16  CAX  OBO  110.25  3.000
 SQQ  H17  CAX  CAW  111.00  3.000
 SQQ  H16  CAX  CAW  109.60  3.000
 SQQ  OBO  CAX  CAW  110.66  3.000
 SQQ  CBE  CAZ  CBA  117.20  3.000
 SQQ  CBA  CAZ  CAR  120.70  3.000
 SQQ  CBE  CAZ  CAR  122.09  3.000
 SQQ  H18  CBA  CBB  119.57  3.000
 SQQ  H18  CBA  CAZ  118.85  3.000
 SQQ  CBB  CBA  CAZ  121.57  3.000
 SQQ  H19  CBB  CBC  119.71  3.000
 SQQ  H19  CBB  CBA  119.73  3.000
 SQQ  CBC  CBB  CBA  120.56  3.000
 SQQ  CBF  CBC  CBD  121.07  3.000
 SQQ  CBD  CBC  CBB  118.50  3.000
 SQQ  CBF  CBC  CBB  120.44  3.000
 SQQ  H20  CBD  CBE  119.01  3.000
 SQQ  H20  CBD  CBC  120.80  3.000
 SQQ  CBE  CBD  CBC  120.18  3.000
 SQQ  CL1  CBE  CBD  118.41  3.000
 SQQ  CL1  CBE  CAZ  119.58  3.000
 SQQ  CBD  CBE  CAZ  121.99  3.000
 SQQ  NAF  CBF  CBG  121.95  3.000
 SQQ  CBG  CBF  CBC  121.82  3.000
 SQQ  NAF  CBF  CBC  116.23  3.000
 SQQ  H21  CBG  CBH  120.12  3.000
 SQQ  H21  CBG  CBF  121.46  3.000
 SQQ  CBH  CBG  CBF  118.41  3.000
 SQQ  H22  CBH  CBI  120.53  3.000
 SQQ  H22  CBH  CBG  120.19  3.000
 SQQ  CBI  CBH  CBG  119.28  3.000
 SQQ  H23  CBI  CBJ  120.30  3.000
 SQQ  H23  CBI  CBH  120.96  3.000
 SQQ  CBJ  CBI  CBH  118.74  3.000
 SQQ  NAF  CBJ  CBK  117.48  3.000
 SQQ  NAF  CBJ  CBI  121.67  3.000
 SQQ  CBK  CBJ  CBI  120.84  3.000
 SQQ  H26  CBK  H25  107.17  3.000
 SQQ  H26  CBK  H24  108.87  3.000
 SQQ  H25  CBK  H24  107.78  3.000
 SQQ  H26  CBK  CBJ  111.48  3.000
 SQQ  H25  CBK  CBJ  110.51  3.000
 SQQ  H24  CBK  CBJ  110.87  3.000
 SQQ  C6   N1   C2   115.95  3.000
 SQQ  C4   N3   C2   117.58  3.000
 SQQ  H27  NAA  CAM  116.97  3.000
 SQQ  H27  NAA  C2   114.40  3.000
 SQQ  CAM  NAA  C2   128.47  3.000
 SQQ  CAT  NAC  CAS  117.79  3.000
 SQQ  CAT  NAC  C4   119.53  3.000
 SQQ  CAS  NAC  C4   122.64  3.000
 SQQ  H29  NAD  H28  106.28  3.000
 SQQ  H29  NAD  CAW  110.36  3.000
 SQQ  H28  NAD  CAW  110.07  3.000
 SQQ  CBJ  NAF  CBF  119.93  3.000
 SQQ  CAV  OBN  CAU  111.32  3.000
 SQQ  CAX  OBO  CAU  112.03  3.000
 SQQ  H11  CAT  H10  108.29  3.000
 SQQ  H11  CAT  NAC  108.87  3.000
 SQQ  H10  CAT  NAC  108.04  3.000
 SQQ  H11  CAT  CAU  109.45  3.000
 SQQ  H10  CAT  CAU  109.35  3.000
 SQQ  NAC  CAT  CAU  112.73  3.000
 SQQ  CAH  OBL  CAG  118.73  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
 SQQ  CONST_01  C5   C4   N3   C2      0.00   0.0  0
 SQQ  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 SQQ  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 SQQ  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 SQQ  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 SQQ  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 SQQ  CONST_07  CAK  CAL  CAM  CAH     0.00   0.0  0
 SQQ  CONST_08  CAK  CAJ  CAI  CAH     0.00   0.0  0
 SQQ  CONST_09  CAL  CAK  CAJ  CAI     0.00   0.0  0
 SQQ  CONST_10  CAL  CAM  CAH  CAI     0.00   0.0  0
 SQQ  CONST_11  CAM  CAL  CAK  CAJ     0.00   0.0  0
 SQQ  CONST_12  CAM  CAH  CAI  CAJ     0.00   0.0  0
 SQQ  CONST_13  CBC  CBD  CBE  CAZ     0.00   0.0  0
 SQQ  CONST_14  CBC  CBB  CBA  CAZ     0.00   0.0  0
 SQQ  CONST_15  CBF  CBC  CBB  CBA   180.00   0.0  0
 SQQ  CONST_16  CBD  CBC  CBB  CBA     0.00   0.0  0
 SQQ  CONST_17  CBD  CBE  CAZ  CBA     0.00   0.0  0
 SQQ  CONST_20  CBE  CBD  CBC  CBB     0.00   0.0  0
 SQQ  CONST_21  CBE  CAZ  CBA  CBB     0.00   0.0  0
 SQQ  CONST_22  CBJ  NAF  CBF  CBC   180.00   0.0  0
 SQQ  CONST_23  CBH  CBG  CBF  CBC   180.00   0.0  0
 SQQ  CONST_26  CBF  CBC  CBD  CBE   180.00   0.0  0
 SQQ  CONST_27  CBI  CBJ  NAF  CBF     0.00   0.0  0
 SQQ  CONST_28  CBI  CBH  CBG  CBF     0.00   0.0  0
 SQQ  CONST_29  CBJ  CBI  CBH  CBG     0.00   0.0  0
 SQQ  CONST_30  CBJ  NAF  CBF  CBG     0.00   0.0  0
 SQQ  CONST_31  NAF  CBJ  CBI  CBH     0.00   0.0  0
 SQQ  CONST_32  NAF  CBF  CBG  CBH     0.00   0.0  0
 SQQ  CONST_33  CBD  CBE  CAZ  CAR   180.00   0.0  0
 SQQ  CONST_34  CBB  CBA  CAZ  CAR   180.00   0.0  0
 SQQ  CONST_35  CAR  CAS  NAC  C4      0.00   0.0  0
 SQQ  CONST_36  NAA  C2   N3   C4    180.00   0.0  0
 SQQ  CONST_37  NAA  C2   N1   C6    180.00   0.0  0
 SQQ  CONST_38  NAA  CAM  CAH  CAI   180.00   0.0  0
 SQQ  CONST_39  OBL  CAH  CAI  CAJ   180.00   0.0  0
 SQQ  CONST_40  NAA  CAM  CAL  CAK   180.00   0.0  0
 SQQ  CONST_41  OBL  CAH  CAM  CAL   180.00   0.0  0
 SQQ  CONST_42  CL1  CBE  CAZ  CAR     0.00   0.0  0
 SQQ  CONST_43  CL1  CBE  CAZ  CBA   180.00   0.0  0
 SQQ  CONST_44  CL1  CBE  CBD  CBC   180.00   0.0  0
 SQQ  CONST_45  CBK  CBJ  NAF  CBF   180.00   0.0  0
 SQQ  CONST_46  CBK  CBJ  CBI  CBH   180.00   0.0  0
 SQQ  CONST_47  OBM  CAS  NAC  C4    180.00   0.0  0
 SQQ  CONST_48  CAT  NAC  CAS  CAR   180.00   0.0  0
 SQQ  CONST_49  H1   C6   N1   C2    180.00   0.0  0
 SQQ  CONST_50  H8   CAL  CAM  CAH   180.00   0.0  0
 SQQ  CONST_51  H6   CAJ  CAI  CAH   180.00   0.0  0
 SQQ  CONST_52  H7   CAK  CAJ  CAI   180.00   0.0  0
 SQQ  CONST_53  H5   CAI  CAJ  CAK   180.00   0.0  0
 SQQ  CONST_54  H18  CBA  CAZ  CAR     0.00   0.0  0
 SQQ  CONST_55  H20  CBD  CBE  CAZ   180.00   0.0  0
 SQQ  CONST_56  H19  CBB  CBA  CAZ   180.00   0.0  0
 SQQ  CONST_57  H21  CBG  CBF  CBC     0.00   0.0  0
 SQQ  CONST_58  H22  CBH  CBG  CBF   180.00   0.0  0
 SQQ  CONST_59  H23  CBI  CBH  CBG   180.00   0.0  0
 SQQ  CONST_60  OBM  CAS  NAC  CAT     0.00   0.0  0
 SQQ  Var_01    CBE  CAZ  CAR  CAQ   113.37  30.0  3
 SQQ  Var_02    CAW  CAX  OBO  CAU   -56.56  30.0  1
 SQQ  Var_03    CAW  CAV  OBN  CAU    57.00  30.0  1
 SQQ  Var_04    CAL  CAM  NAA  C2    -32.94  30.0  2
 SQQ  Var_05    CAU  CAT  NAC  C4     96.30  30.0  2
 SQQ  Var_06    N3   C2   NAA  CAM    -1.88  30.0  1
 SQQ  Var_07    CAM  CAH  OBL  CAG   177.34  30.0  1
 SQQ  Var_08    H24  CBK  CBJ  CBI   160.56  30.0  2
 SQQ  Var_09    H2   CAG  OBL  CAH  -179.16  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
 SQQ  chir_01  CAU  OBO  CAT  OBN  positiv
 SQQ  chir_02  CAW  NAD  CAV  CAX  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
 SQQ  plan-1  CAH  0.020
 SQQ  plan-1  CAI  0.020
 SQQ  plan-1  CAJ  0.020
 SQQ  plan-1  CAK  0.020
 SQQ  plan-1  CAL  0.020
 SQQ  plan-1  CAM  0.020
 SQQ  plan-1  NAA  0.020
 SQQ  plan-1  H5   0.020
 SQQ  plan-1  H6   0.020
 SQQ  plan-1  H7   0.020
 SQQ  plan-1  H8   0.020
 SQQ  plan-1  OBL  0.020
 SQQ  plan-2  CAR  0.020
 SQQ  plan-2  CAZ  0.020
 SQQ  plan-2  CBA  0.020
 SQQ  plan-2  CBB  0.020
 SQQ  plan-2  CBC  0.020
 SQQ  plan-2  CBD  0.020
 SQQ  plan-2  CBE  0.020
 SQQ  plan-2  CBF  0.020
 SQQ  plan-2  CL1  0.020
 SQQ  plan-2  H18  0.020
 SQQ  plan-2  H19  0.020
 SQQ  plan-2  H20  0.020
 SQQ  plan-3  CBC  0.020
 SQQ  plan-3  CBF  0.020
 SQQ  plan-3  CBG  0.020
 SQQ  plan-3  CBH  0.020
 SQQ  plan-3  CBI  0.020
 SQQ  plan-3  CBJ  0.020
 SQQ  plan-3  CBK  0.020
 SQQ  plan-3  NAF  0.020
 SQQ  plan-3  H21  0.020
 SQQ  plan-3  H22  0.020
 SQQ  plan-3  H23  0.020
 SQQ  plan-4  C2   0.020
 SQQ  plan-4  C4   0.020
 SQQ  plan-4  C5   0.020
 SQQ  plan-4  C6   0.020
 SQQ  plan-4  CAQ  0.020
 SQQ  plan-4  CAR  0.020
 SQQ  plan-4  CAS  0.020
 SQQ  plan-4  CAZ  0.020
 SQQ  plan-4  N1   0.020
 SQQ  plan-4  N3   0.020
 SQQ  plan-4  NAA  0.020
 SQQ  plan-4  NAC  0.020
 SQQ  plan-4  OBM  0.020
 SQQ  plan-4  H1   0.020
 SQQ  plan-4  H9   0.020
 SQQ  plan-4  CAT  0.020

