# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:36:30 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N
#
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
 58Q  58Q  6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  71  42  .  2022-07-23  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_58Q
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
 58Q  C4   C  CR56  0  -0.028  -6.8375  -1.3927  -0.0577
 58Q  C5   C  CR56  0   0.032  -5.6494  -0.7364   0.2422
 58Q  C6   C  CR6   0   0.536  -4.4683  -1.3770  -0.2194
 58Q  N1   N  N     0  -0.476  -4.5693  -2.5203  -0.8991
 58Q  N3   N  N     0  -0.440  -6.9414  -2.5410  -0.7275
 58Q  FAD  F  F     0  -0.307  -9.3835   2.3678   0.2125
 58Q  CBP  C  CT    0   0.988  -8.3682   2.9093   0.9020
 58Q  FAE  F  F     0  -0.301  -7.4852   3.3573   0.0016
 58Q  FAF  F  F     0  -0.306  -8.8579   3.9791   1.5412
 58Q  CBE  C  CR5   0  -0.169  -7.1709   0.7378   1.1729
 58Q  SBA  S  S2    0   0.235  -8.2025  -0.5127   0.5367
 58Q  CAL  C  CR15  0  -0.232  -5.8598   0.4875   0.9453
 58Q  C2   C  CR16  0   0.044  -5.7780  -3.0278  -1.1118
 58Q  NAX  N  NH1   0  -0.673  -3.2589  -0.8534  -0.0051
 58Q  CBM  C  CH1   0  -0.060  -2.0181  -1.4220  -0.4953
 58Q  CAO  C  CH2   0  -0.451  -0.9631  -0.3311  -0.6062
 58Q  CAQ  C  CH2   0  -0.287   0.3499  -0.9162  -1.1005
 58Q  CAN  C  CH2   0  -0.435  -1.4882  -2.5497   0.3849
 58Q  CAP  C  CH2   0  -0.285  -0.1536  -3.0478  -0.1488
 58Q  NBN  N  NT    0  -0.396   0.8184  -1.9741  -0.2278
 58Q  CAR  C  CH2   0  -0.331   2.1199  -2.4853  -0.6276
 58Q  CBH  C  CR6   0  -0.077   3.2130  -1.4533  -0.5229
 58Q  CBC  C  CR6   0   0.019   3.8153  -0.9112  -1.6433
 58Q  CAB  C  CH3   0  -0.766   3.4452  -1.3234  -3.0403
 58Q  CBF  C  CR6   0   0.386   3.6222  -1.0375   0.7810
 58Q  OAZ  O  O2    0  -0.454   3.0004  -1.6591   1.7948
 58Q  CAA  C  CH3   0  -0.439   3.3584  -1.3293   3.1202
 58Q  CAM  C  CR16  0  -0.510   4.6011  -0.0833   0.9800
 58Q  CBL  C  CR56  0   0.432   5.1885   0.4637  -0.1624
 58Q  CBI  C  CR56  0   0.011   4.8252   0.0578  -1.4611
 58Q  CAK  C  CR15  0  -0.388   5.6366   0.7919  -2.3643
 58Q  CBD  C  CR5   0   0.307   6.4378   1.5974  -1.5970
 58Q  CAG  C  CSP   0   0.006   7.4247   2.5058  -2.0290
 58Q  NAC  N  NS    0  -0.248   8.2335   3.2468  -2.3888
 58Q  NBO  N  NR5   0  -0.567   6.1551   1.4143  -0.2591
 58Q  CAS  C  CH2   0  -0.466   6.9099   1.9876   0.8415
 58Q  CBB  C  CR5   0  -0.100   8.1735   1.2437   1.1146
 58Q  CAI  C  CR15  0   0.011   9.4597   1.6206   0.7960
 58Q  NAU  N  NR15  0  -0.424  10.2590   0.6260   1.2079
 58Q  NAY  N  N     0  -0.268   9.5973  -0.3780   1.7707
 58Q  CAJ  C  CR15  0  -0.080   8.3292  -0.0181   1.7215
 58Q  H1   H  HCH2  0   0.314  -6.9598   2.4373   2.4176
 58Q  H2   H  HCH2  0   0.314  -8.5105   1.6327   2.5931
 58Q  H3   H  HCR5  0   0.276  -5.0777   1.1605   1.2706
 58Q  H4   H  HCR6  0   0.255  -5.8065  -3.9590  -1.6677
 58Q  H5   H  HNH1  0   0.405  -3.1918  -0.0338   0.5770
 58Q  H6   H  HCH1  0   0.239  -2.2125  -1.8234  -1.4943
 58Q  H7   H  HCH2  0   0.247  -1.2941   0.4528  -1.2911
 58Q  H8   H  HCH2  0   0.228  -0.8070   0.1310   0.3743
 58Q  H9   H  HCH2  0   0.185   0.2126  -1.2771  -2.1370
 58Q  H10  H  HCH2  0   0.248   1.1003  -0.1247  -1.1402
 58Q  H11  H  HCH2  0   0.221  -1.3610  -2.1831   1.4077
 58Q  H12  H  HCH2  0   0.242  -2.2031  -3.3741   0.4153
 58Q  H13  H  HCH2  0   0.238   0.2360  -3.8275   0.5103
 58Q  H14  H  HCH2  0   0.186  -0.3122  -3.5213  -1.1359
 58Q  H16  H  HCH2  0   0.245   2.3587  -3.3317   0.0215
 58Q  H17  H  HCH2  0   0.220   2.0895  -2.8959  -1.6486
 58Q  H18  H  HCH3  0   0.254   2.3731  -1.2441  -3.2178
 58Q  H19  H  HCH3  0   0.255   3.9431  -0.7041  -3.7833
 58Q  H20  H  HCH3  0   0.256   3.7281  -2.3583  -3.2383
 58Q  H21  H  HCH3  0   0.226   4.4116  -1.5407   3.3243
 58Q  H22  H  HCH3  0   0.229   3.1605  -0.2782   3.3464
 58Q  H23  H  HCH3  0   0.263   2.7445  -1.9487   3.7691
 58Q  H24  H  HCR6  0   0.288   4.9064   0.2304   1.9681
 58Q  H25  H  HCR5  0   0.272   5.6444   0.7551  -3.4419
 58Q  H26  H  HCH2  0   0.299   7.1196   3.0326   0.6106
 58Q  H27  H  HCH2  0   0.297   6.2599   1.9970   1.7161
 58Q  H28  H  HCR5  0   0.292   9.8462   2.5076   0.3208
 58Q  H29  H  HNR5  0   0.423  11.2627   0.5849   1.1317
 58Q  H30  H  HCR5  0   0.254   7.5611  -0.6653   2.1194
 58Q  CAT  C  CH2   0  -0.716  -7.7496   1.9248   1.8653

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
 58Q  CAP  CAN  single    1.521  0.020  1.521
 58Q  CAP  NBN  single    1.450  0.020  1.450
 58Q  CAN  CBM  single    1.526  0.020  1.526
 58Q  CAR  NBN  single    1.454  0.020  1.454
 58Q  CAR  CBH  single    1.507  0.020  1.507
 58Q  OAZ  CAA  single    1.412  0.020  1.412
 58Q  OAZ  CBF  single    1.342  0.020  1.342
 58Q  NBN  CAQ  single    1.449  0.020  1.449
 58Q  FAF  CBP  single    1.339  0.020  1.339
 58Q  CBH  CBF  aromatic  1.428  0.020  1.428
 58Q  CBH  CBC  aromatic  1.383  0.020  1.383
 58Q  CBF  CAM  aromatic  1.381  0.020  1.381
 58Q  CBM  NAX  single    1.450  0.020  1.450
 58Q  CBM  CAO  single    1.522  0.020  1.522
 58Q  NAU  NAY  aromatic  1.328  0.020  1.328
 58Q  NAU  CAI  aromatic  1.341  0.020  1.341
 58Q  NAY  CAJ  aromatic  1.319  0.020  1.319
 58Q  N1   C2   aromatic  1.328  0.020  1.328
 58Q  N1   C6   aromatic  1.334  0.020  1.334
 58Q  CAB  CBC  single    1.503  0.020  1.503
 58Q  C2   N3   aromatic  1.318  0.020  1.318
 58Q  NAX  C6   single    1.335  0.020  1.335
 58Q  CBC  CBI  aromatic  1.411  0.020  1.411
 58Q  FAE  CBP  single    1.338  0.020  1.338
 58Q  CAQ  CAO  single    1.520  0.020  1.520
 58Q  C6   C5   aromatic  1.421  0.020  1.421
 58Q  CAM  CBL  aromatic  1.396  0.020  1.396
 58Q  CAI  CBB  aromatic  1.378  0.020  1.378
 58Q  CBP  FAD  single    1.342  0.020  1.342
 58Q  CBP  CAT  single    1.510  0.020  1.510
 58Q  N3   C4   aromatic  1.333  0.020  1.333
 58Q  CAJ  CBB  aromatic  1.409  0.020  1.409
 58Q  C5   C4   aromatic  1.390  0.020  1.390
 58Q  C5   CAL  aromatic  1.427  0.020  1.427
 58Q  C4   SBA  aromatic  1.729  0.020  1.729
 58Q  CBI  CBL  aromatic  1.408  0.020  1.408
 58Q  CBI  CAK  aromatic  1.419  0.020  1.419
 58Q  CBL  NBO  aromatic  1.359  0.020  1.359
 58Q  CAL  CBE  aromatic  1.354  0.020  1.354
 58Q  CBB  CAS  single    1.492  0.020  1.492
 58Q  SBA  CBE  aromatic  1.741  0.020  1.741
 58Q  CBE  CAT  single    1.491  0.020  1.491
 58Q  CAK  CBD  aromatic  1.371  0.020  1.371
 58Q  NBO  CAS  single    1.453  0.020  1.453
 58Q  NBO  CBD  aromatic  1.380  0.020  1.380
 58Q  CBD  CAG  single    1.409  0.020  1.409
 58Q  CAG  NAC  triple    1.154  0.020  1.154
 58Q  CAT  H1   single    0.970  0.020  1.090
 58Q  CAT  H2   single    0.970  0.020  1.090
 58Q  CAL  H3   single    0.930  0.020  1.080
 58Q  C2   H4   single    0.930  0.020  1.080
 58Q  NAX  H5   single    0.860  0.020  1.020
 58Q  CBM  H6   single    0.970  0.020  1.090
 58Q  CAO  H7   single    0.970  0.020  1.090
 58Q  CAO  H8   single    0.970  0.020  1.090
 58Q  CAQ  H9   single    0.970  0.020  1.090
 58Q  CAQ  H10  single    0.970  0.020  1.090
 58Q  CAN  H11  single    0.970  0.020  1.090
 58Q  CAN  H12  single    0.970  0.020  1.090
 58Q  CAP  H13  single    0.970  0.020  1.090
 58Q  CAP  H14  single    0.970  0.020  1.090
 58Q  CAR  H16  single    0.970  0.020  1.090
 58Q  CAR  H17  single    0.970  0.020  1.090
 58Q  CAB  H18  single    0.970  0.020  1.090
 58Q  CAB  H19  single    0.970  0.020  1.090
 58Q  CAB  H20  single    0.970  0.020  1.090
 58Q  CAA  H21  single    0.970  0.020  1.090
 58Q  CAA  H22  single    0.970  0.020  1.090
 58Q  CAA  H23  single    0.970  0.020  1.090
 58Q  CAM  H24  single    0.930  0.020  1.080
 58Q  CAK  H25  single    0.930  0.020  1.080
 58Q  CAS  H26  single    0.970  0.020  1.090
 58Q  CAS  H27  single    0.970  0.020  1.090
 58Q  CAI  H28  single    0.930  0.020  1.080
 58Q  NAU  H29  single    0.860  0.020  1.020
 58Q  CAJ  H30  single    0.930  0.020  1.080

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
 58Q  SBA  C4   N3   123.32  3.000
 58Q  SBA  C4   C5   111.11  3.000
 58Q  N3   C4   C5   125.56  3.000
 58Q  CAL  C5   C6   132.02  3.000
 58Q  CAL  C5   C4   112.66  3.000
 58Q  C6   C5   C4   115.31  3.000
 58Q  NAX  C6   N1   119.11  3.000
 58Q  NAX  C6   C5   121.60  3.000
 58Q  N1   C6   C5   119.29  3.000
 58Q  C2   N1   C6   118.56  3.000
 58Q  C2   N3   C4   113.31  3.000
 58Q  CAT  CBP  FAF  111.48  3.000
 58Q  CAT  CBP  FAE  112.16  3.000
 58Q  FAF  CBP  FAE  107.16  3.000
 58Q  CAT  CBP  FAD  112.01  3.000
 58Q  FAE  CBP  FAD  106.78  3.000
 58Q  FAF  CBP  FAD  106.92  3.000
 58Q  CAL  CBE  SBA  112.30  3.000
 58Q  SBA  CBE  CAT  120.76  3.000
 58Q  CAL  CBE  CAT  126.94  3.000
 58Q  CBE  SBA  C4    91.34  3.000
 58Q  H3   CAL  CBE  122.31  3.000
 58Q  H3   CAL  C5   125.11  3.000
 58Q  CBE  CAL  C5   112.59  3.000
 58Q  H4   C2   N3   116.30  3.000
 58Q  H4   C2   N1   115.72  3.000
 58Q  N3   C2   N1   127.98  3.000
 58Q  H5   NAX  CBM  117.21  3.000
 58Q  H5   NAX  C6   118.17  3.000
 58Q  CBM  NAX  C6   124.54  3.000
 58Q  H6   CBM  CAN  108.50  3.000
 58Q  H6   CBM  CAO  108.64  3.000
 58Q  CAN  CBM  CAO  109.34  3.000
 58Q  H6   CBM  NAX  107.49  3.000
 58Q  CAO  CBM  NAX  109.68  3.000
 58Q  CAN  CBM  NAX  113.08  3.000
 58Q  H8   CAO  H7   107.56  3.000
 58Q  H8   CAO  CAQ  109.30  3.000
 58Q  H7   CAO  CAQ  109.52  3.000
 58Q  H8   CAO  CBM  109.64  3.000
 58Q  H7   CAO  CBM  110.49  3.000
 58Q  CAQ  CAO  CBM  110.29  3.000
 58Q  H10  CAQ  H9   106.73  3.000
 58Q  H10  CAQ  NBN  109.21  3.000
 58Q  H9   CAQ  NBN  111.48  3.000
 58Q  H10  CAQ  CAO  109.06  3.000
 58Q  H9   CAQ  CAO  108.85  3.000
 58Q  NBN  CAQ  CAO  111.37  3.000
 58Q  H12  CAN  H11  107.65  3.000
 58Q  H12  CAN  CAP  109.70  3.000
 58Q  H11  CAN  CAP  109.62  3.000
 58Q  H12  CAN  CBM  110.29  3.000
 58Q  H11  CAN  CBM  109.39  3.000
 58Q  CAP  CAN  CBM  110.15  3.000
 58Q  H14  CAP  H13  106.49  3.000
 58Q  H14  CAP  NBN  111.37  3.000
 58Q  H13  CAP  NBN  108.79  3.000
 58Q  H14  CAP  CAN  109.11  3.000
 58Q  H13  CAP  CAN  109.56  3.000
 58Q  NBN  CAP  CAN  111.38  3.000
 58Q  CAR  NBN  CAP  110.76  3.000
 58Q  CAR  NBN  CAQ  112.36  3.000
 58Q  CAP  NBN  CAQ  110.89  3.000
 58Q  H17  CAR  H16  105.54  3.000
 58Q  H17  CAR  CBH  109.87  3.000
 58Q  H16  CAR  CBH  109.30  3.000
 58Q  H17  CAR  NBN  111.18  3.000
 58Q  H16  CAR  NBN  107.73  3.000
 58Q  CBH  CAR  NBN  112.91  3.000
 58Q  CBF  CBH  CBC  120.05  3.000
 58Q  CBC  CBH  CAR  121.88  3.000
 58Q  CBF  CBH  CAR  118.07  3.000
 58Q  CBI  CBC  CAB  118.98  3.000
 58Q  CBI  CBC  CBH  118.44  3.000
 58Q  CAB  CBC  CBH  122.58  3.000
 58Q  H20  CAB  H19  107.30  3.000
 58Q  H20  CAB  H18  107.13  3.000
 58Q  H19  CAB  H18  107.31  3.000
 58Q  H20  CAB  CBC  111.41  3.000
 58Q  H19  CAB  CBC  111.47  3.000
 58Q  H18  CAB  CBC  111.95  3.000
 58Q  CAM  CBF  OAZ  122.64  3.000
 58Q  CAM  CBF  CBH  122.38  3.000
 58Q  OAZ  CBF  CBH  114.96  3.000
 58Q  CAA  OAZ  CBF  118.92  3.000
 58Q  H23  CAA  H22  108.80  3.000
 58Q  H23  CAA  H21  108.80  3.000
 58Q  H22  CAA  H21  108.76  3.000
 58Q  H23  CAA  OAZ  106.50  3.000
 58Q  H22  CAA  OAZ  111.90  3.000
 58Q  H21  CAA  OAZ  111.98  3.000
 58Q  H24  CAM  CBL  121.03  3.000
 58Q  H24  CAM  CBF  122.17  3.000
 58Q  CBL  CAM  CBF  116.80  3.000
 58Q  NBO  CBL  CBI  108.63  3.000
 58Q  NBO  CBL  CAM  129.16  3.000
 58Q  CBI  CBL  CAM  122.21  3.000
 58Q  CAK  CBI  CBL  106.88  3.000
 58Q  CAK  CBI  CBC  133.02  3.000
 58Q  CBL  CBI  CBC  120.10  3.000
 58Q  H25  CAK  CBD  125.11  3.000
 58Q  H25  CAK  CBI  128.51  3.000
 58Q  CBD  CAK  CBI  106.38  3.000
 58Q  NBO  CBD  CAG  121.76  3.000
 58Q  CAG  CBD  CAK  128.06  3.000
 58Q  NBO  CBD  CAK  110.18  3.000
 58Q  NAC  CAG  CBD  180.00  3.000
 58Q  CAS  NBO  CBD  125.17  3.000
 58Q  CBD  NBO  CBL  107.91  3.000
 58Q  CAS  NBO  CBL  126.28  3.000
 58Q  H27  CAS  H26  106.04  3.000
 58Q  H27  CAS  CBB  111.26  3.000
 58Q  H26  CAS  CBB  110.72  3.000
 58Q  H27  CAS  NBO  107.55  3.000
 58Q  H26  CAS  NBO  108.52  3.000
 58Q  CBB  CAS  NBO  112.47  3.000
 58Q  CAJ  CBB  CAI  103.98  3.000
 58Q  CAJ  CBB  CAS  128.26  3.000
 58Q  CAI  CBB  CAS  127.74  3.000
 58Q  H28  CAI  NAU  122.15  3.000
 58Q  H28  CAI  CBB  131.44  3.000
 58Q  NAU  CAI  CBB  106.41  3.000
 58Q  H29  NAU  NAY  119.86  3.000
 58Q  H29  NAU  CAI  126.93  3.000
 58Q  NAY  NAU  CAI  113.21  3.000
 58Q  CAJ  NAY  NAU  104.89  3.000
 58Q  H30  CAJ  NAY  120.42  3.000
 58Q  H30  CAJ  CBB  128.07  3.000
 58Q  NAY  CAJ  CBB  111.51  3.000
 58Q  H2   CAT  H1   107.00  3.000
 58Q  H2   CAT  CBE  111.52  3.000
 58Q  H1   CAT  CBE  109.14  3.000
 58Q  H2   CAT  CBP  108.30  3.000
 58Q  H1   CAT  CBP  108.24  3.000
 58Q  CBE  CAT  CBP  112.44  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
 58Q  CONST_01  N1   C2   N3   C4     0.00   0.0  0
 58Q  CONST_02  N1   C6   C5   C4     0.00   0.0  0
 58Q  CONST_03  CBE  CAL  C5   C4     0.00   0.0  0
 58Q  CONST_04  CAL  CBE  SBA  C4     0.00   0.0  0
 58Q  CONST_05  C2   N1   C6   C5     0.00   0.0  0
 58Q  CONST_06  C2   N3   C4   C5     0.00   0.0  0
 58Q  CONST_07  CBE  SBA  C4   C5     0.00   0.0  0
 58Q  CONST_08  SBA  CBE  CAL  C5     0.00   0.0  0
 58Q  CONST_09  N3   C2   N1   C6     0.00   0.0  0
 58Q  CONST_10  N3   C4   C5   C6     0.00   0.0  0
 58Q  CONST_11  SBA  C4   C5   C6   180.00   0.0  0
 58Q  CONST_12  CBE  CAL  C5   C6   180.00   0.0  0
 58Q  CONST_13  CAL  C5   C6   N1   180.00   0.0  0
 58Q  CONST_14  CAL  C5   C4   N3   180.00   0.0  0
 58Q  CONST_15  CBE  SBA  C4   N3   180.00   0.0  0
 58Q  CONST_16  C2   N3   C4   SBA  180.00   0.0  0
 58Q  CONST_17  CAL  C5   C4   SBA    0.00   0.0  0
 58Q  CONST_18  CBL  CAM  CBF  CBH    0.00   0.0  0
 58Q  CONST_19  CBL  CBI  CBC  CBH    0.00   0.0  0
 58Q  CONST_20  CAK  CBI  CBC  CBH  180.00   0.0  0
 58Q  CONST_21  CAM  CBF  CBH  CBC    0.00   0.0  0
 58Q  CONST_22  CAM  CBL  CBI  CBC    0.00   0.0  0
 58Q  CONST_23  NBO  CBL  CBI  CBC  180.00   0.0  0
 58Q  CONST_24  CBD  CAK  CBI  CBC  180.00   0.0  0
 58Q  CONST_25  CBI  CBC  CBH  CBF    0.00   0.0  0
 58Q  CONST_26  CBI  CBL  CAM  CBF    0.00   0.0  0
 58Q  CONST_27  NBO  CBL  CAM  CBF  180.00   0.0  0
 58Q  CONST_28  CAK  CBI  CBL  CAM  180.00   0.0  0
 58Q  CONST_29  CBD  NBO  CBL  CAM  180.00   0.0  0
 58Q  CONST_30  CBD  CAK  CBI  CBL    0.00   0.0  0
 58Q  CONST_31  CAK  CBD  NBO  CBL    0.00   0.0  0
 58Q  CONST_32  CBD  NBO  CBL  CBI    0.00   0.0  0
 58Q  CONST_33  NBO  CBD  CAK  CBI    0.00   0.0  0
 58Q  CONST_34  NBO  CBL  CBI  CAK    0.00   0.0  0
 58Q  CONST_35  NAY  NAU  CAI  CBB    0.00   0.0  0
 58Q  CONST_36  NAU  NAY  CAJ  CBB    0.00   0.0  0
 58Q  CONST_37  CAJ  NAY  NAU  CAI    0.00   0.0  0
 58Q  CONST_38  NAY  CAJ  CBB  CAI    0.00   0.0  0
 58Q  CONST_39  CAJ  CBB  CAI  NAU    0.00   0.0  0
 58Q  CONST_40  NAX  C6   C5   C4   180.00   0.0  0
 58Q  CONST_41  CAT  CBE  SBA  C4   180.00   0.0  0
 58Q  CONST_42  CAT  CBE  CAL  C5   180.00   0.0  0
 58Q  CONST_43  NAX  C6   C5   CAL    0.00   0.0  0
 58Q  CONST_44  NAX  C6   N1   C2   180.00   0.0  0
 58Q  CONST_45  CAM  CBF  CBH  CAR  180.00   0.0  0
 58Q  CONST_46  CBI  CBC  CBH  CAR  180.00   0.0  0
 58Q  CONST_47  OAZ  CBF  CBH  CBC  180.00   0.0  0
 58Q  CONST_48  CBF  CBH  CBC  CAB  180.00   0.0  0
 58Q  CONST_49  CBL  CBI  CBC  CAB  180.00   0.0  0
 58Q  CONST_50  CAK  CBI  CBC  CAB    0.00   0.0  0
 58Q  CONST_51  CBL  CAM  CBF  OAZ  180.00   0.0  0
 58Q  CONST_52  CAS  NBO  CBL  CAM    0.00   0.0  0
 58Q  CONST_53  CAG  CBD  NBO  CBL  180.00   0.0  0
 58Q  CONST_54  CAS  NBO  CBL  CBI  180.00   0.0  0
 58Q  CONST_55  CAG  CBD  CAK  CBI  180.00   0.0  0
 58Q  CONST_56  CAS  NBO  CBD  CAK  180.00   0.0  0
 58Q  CONST_57  NAU  CAI  CBB  CAS  180.00   0.0  0
 58Q  CONST_58  NAY  CAJ  CBB  CAS  180.00   0.0  0
 58Q  CONST_59  CBM  NAX  C6   C5   180.00   0.0  0
 58Q  CONST_60  CBM  NAX  C6   N1     0.00   0.0  0
 58Q  CONST_61  H4   C2   N3   C4   180.00   0.0  0
 58Q  CONST_62  H3   CAL  C5   C4   180.00   0.0  0
 58Q  CONST_63  H24  CAM  CBF  CBH  180.00   0.0  0
 58Q  CONST_64  H25  CAK  CBI  CBC    0.00   0.0  0
 58Q  CONST_65  H29  NAU  CAI  CBB  180.00   0.0  0
 58Q  CONST_66  H30  CAJ  CBB  CAI  180.00   0.0  0
 58Q  CONST_67  H28  CAI  NAU  NAY  180.00   0.0  0
 58Q  CONST_68  H5   NAX  C6   C5     0.00   0.0  0
 58Q  Var_01    NBN  CAP  CAN  CBM   57.36  30.0  1
 58Q  Var_02    NBN  CAQ  CAO  CBM  -57.49  30.0  1
 58Q  Var_03    CAP  NBN  CAQ  CAO   59.50  30.0  1
 58Q  Var_04    CAN  CAP  NBN  CAQ  -59.51  30.0  1
 58Q  Var_05    CBH  CAR  NBN  CAQ   64.13  30.0  2
 58Q  Var_06    CBF  CBH  CAR  NBN   69.84  30.0  2
 58Q  Var_07    CBB  CAS  NBO  CBL   91.12  30.0  2
 58Q  Var_08    CAI  CBB  CAS  NBO  104.58  30.0  2
 58Q  Var_09    CAL  CBE  CAT  CBP  104.14  30.0  2
 58Q  Var_10    CAM  CBF  OAZ  CAA   -0.07  30.0  2
 58Q  Var_11    H18  CAB  CBC  CBH   53.10  30.0  2
 58Q  Var_12    CBE  CAT  CBP  FAD   61.46  30.0  3
 58Q  Var_13    H21  CAA  OAZ  CBF  -60.75  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
 58Q  chir_01  CBM  CAN  NAX  CAO  negativ

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
 58Q  plan-1  CAS  0.020
 58Q  plan-1  CBB  0.020
 58Q  plan-1  CAI  0.020
 58Q  plan-1  NAU  0.020
 58Q  plan-1  NAY  0.020
 58Q  plan-1  CAJ  0.020
 58Q  plan-1  H28  0.020
 58Q  plan-1  H29  0.020
 58Q  plan-1  H30  0.020
 58Q  plan-2  C4   0.020
 58Q  plan-2  C5   0.020
 58Q  plan-2  C6   0.020
 58Q  plan-2  N1   0.020
 58Q  plan-2  N3   0.020
 58Q  plan-2  CBE  0.020
 58Q  plan-2  SBA  0.020
 58Q  plan-2  CAL  0.020
 58Q  plan-2  C2   0.020
 58Q  plan-2  NAX  0.020
 58Q  plan-2  H3   0.020
 58Q  plan-2  H4   0.020
 58Q  plan-2  CAT  0.020
 58Q  plan-3  CAR  0.020
 58Q  plan-3  CBH  0.020
 58Q  plan-3  CBC  0.020
 58Q  plan-3  CAB  0.020
 58Q  plan-3  CBF  0.020
 58Q  plan-3  OAZ  0.020
 58Q  plan-3  CAM  0.020
 58Q  plan-3  CBL  0.020
 58Q  plan-3  CBI  0.020
 58Q  plan-3  CAK  0.020
 58Q  plan-3  CBD  0.020
 58Q  plan-3  CAG  0.020
 58Q  plan-3  NAC  0.020
 58Q  plan-3  NBO  0.020
 58Q  plan-3  CAS  0.020
 58Q  plan-3  H24  0.020
 58Q  plan-3  H25  0.020
 58Q  plan-4  C6   0.020
 58Q  plan-4  NAX  0.020
 58Q  plan-4  CBM  0.020
 58Q  plan-4  H5   0.020

