# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:01:28 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 1-[(2S)-2,3-dihydroxypropyl]-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: OC[C@@H](O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)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
 58P  58P  1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  65  38  .  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_58P
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
 58P  C4   C  CR56  0  -0.028   6.4796   1.1834   0.1107
 58P  C5   C  CR56  0   0.030   5.2456   0.5493   0.1942
 58P  C6   C  CR6   0   0.539   4.1153   1.4070   0.1244
 58P  N1   N  N     0  -0.476   4.3006   2.7205  -0.0118
 58P  N3   N  N     0  -0.440   6.6683   2.4959  -0.0273
 58P  FAE  F  F     0  -0.307   8.6992  -2.5931  -1.2319
 58P  CBM  C  CT    0   0.988   7.6474  -3.2721  -0.7500
 58P  FAF  F  F     0  -0.301   6.7149  -3.2719  -1.7100
 58P  FAG  F  F     0  -0.305   8.0434  -4.5405  -0.5846
 58P  CBB  C  CR5   0  -0.168   6.6516  -1.2793   0.3779
 58P  SAZ  S  S2    0   0.235   7.7746   0.0415   0.2154
 58P  CAN  C  CR15  0  -0.233   5.3630  -0.8646   0.3475
 58P  C2   C  CR16  0   0.044   5.5439   3.1825  -0.0763
 58P  NAY  N  NH1   0  -0.672   2.8708   0.9286   0.2069
 58P  CBI  C  CH1   0  -0.066   1.6686   1.7332   0.1072
 58P  CAQ  C  CH2   0  -0.434   1.2747   2.0199  -1.3391
 58P  CAS  C  CH2   0  -0.287  -0.0348   2.7914  -1.3901
 58P  CAP  C  CH2   0  -0.453   0.5220   1.0326   0.8212
 58P  CAR  C  CH2   0  -0.278  -0.7633   1.8312   0.6803
 58P  NBJ  N  NT    0  -0.414  -1.0933   2.0660  -0.7129
 58P  CAT  C  CH2   0  -0.330  -2.3760   2.7249  -0.8561
 58P  CBA  C  CR6   0   0.083  -3.5204   1.8365  -0.4450
 58P  CAL  C  CR16  0  -0.401  -4.4522   2.2576   0.4761
 58P  CAJ  C  CR16  0  -0.289  -3.6407   0.5558  -1.0324
 58P  CAK  C  CR16  0  -0.295  -4.6724  -0.2996  -0.7246
 58P  CBH  C  CR56  0   0.363  -5.6155   0.1398   0.2103
 58P  CBE  C  CR56  0   0.084  -5.5212   1.4115   0.8124
 58P  CAM  C  CR15  0  -0.386  -6.6240   1.5326   1.6957
 58P  CBC  C  CR5   0   0.326  -7.3273   0.3596   1.5921
 58P  CAH  C  CSP   0   0.010  -8.5077   0.0007   2.2787
 58P  NAA  N  NS    0  -0.242  -9.4678  -0.2796   2.8533
 58P  NBK  N  NR5   0  -0.566  -6.7142  -0.4961   0.7068
 58P  CAV  C  CH2   0  -0.368  -7.2249  -1.7679   0.2537
 58P  CBL  C  CH1   0  -0.010  -8.1483  -1.6133  -0.9560
 58P  OAD  O  OH1   0  -0.650  -9.2188  -0.7463  -0.6731
 58P  CAO  C  CH2   0  -0.167  -8.5980  -2.9811  -1.4385
 58P  OAB  O  OH1   0  -0.666  -9.3555  -2.8204  -2.6116
 58P  H1   H  HCH2  0   0.315   6.3127  -3.3016   0.8982
 58P  H2   H  HCH2  0   0.315   7.9317  -2.7437   1.2862
 58P  H3   H  HCR5  0   0.277   4.5330  -1.5519   0.4391
 58P  H4   H  HCR6  0   0.256   5.6417   4.2574  -0.1853
 58P  H5   H  HNH1  0   0.404   2.7502  -0.0716   0.2320
 58P  H6   H  HCH1  0   0.243   1.8644   2.6847   0.6091
 58P  H7   H  HCH2  0   0.243   2.0573   2.5959  -1.8367
 58P  H8   H  HCH2  0   0.222   1.1669   1.0753  -1.8804
 58P  H9   H  HCH2  0   0.191   0.1173   3.7942  -0.9516
 58P  H10  H  HCH2  0   0.241  -0.3273   2.9478  -2.4311
 58P  H11  H  HCH2  0   0.228   0.3736   0.0354   0.3936
 58P  H12  H  HCH2  0   0.248   0.7558   0.9036   1.8801
 58P  H13  H  HCH2  0   0.248  -1.5790   1.2798   1.1513
 58P  H14  H  HCH2  0   0.191  -0.6669   2.7834   1.2327
 58P  H16  H  HCH2  0   0.213  -2.4246   3.6686  -0.2875
 58P  H17  H  HCH2  0   0.248  -2.4971   2.9940  -1.9099
 58P  H18  H  HCR6  0   0.251  -4.3614   3.2332   0.9393
 58P  H19  H  HCR6  0   0.249  -2.8883   0.2399  -1.7438
 58P  H20  H  HCR6  0   0.266  -4.7424  -1.2736  -1.1916
 58P  H21  H  HCR5  0   0.273  -6.8765   2.3651   2.3326
 58P  H22  H  HCH2  0   0.283  -6.3782  -2.4103   0.0085
 58P  H23  H  HCH2  0   0.283  -7.7491  -2.2528   1.0803
 58P  H24  H  HCH1  0   0.245  -7.5809  -1.1320  -1.7594
 58P  H25  H  HOH1  0   0.448  -9.8500  -1.1993  -0.1030
 58P  H26  H  HCH2  0   0.209  -7.7074  -3.5996  -1.6089
 58P  H27  H  HCH2  0   0.201  -9.1767  -3.4750  -0.6433
 58P  H28  H  HOH1  0   0.458  -9.6157  -3.6928  -2.9204
 58P  CAU  C  CH2   0  -0.718   7.1357  -2.6804   0.5406

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
 58P  NAA  CAH  triple    1.154  0.020  1.154
 58P  CAH  CBC  single    1.412  0.020  1.412
 58P  CAV  NBK  single    1.444  0.020  1.444
 58P  CAV  CBL  single    1.530  0.020  1.530
 58P  CBC  NBK  aromatic  1.375  0.020  1.375
 58P  CBC  CAM  aromatic  1.372  0.020  1.372
 58P  NBK  CBH  aromatic  1.363  0.020  1.363
 58P  CAU  CBB  single    1.491  0.020  1.491
 58P  CAU  CBM  single    1.509  0.020  1.509
 58P  CAM  CBE  aromatic  1.418  0.020  1.418
 58P  SAZ  CBB  aromatic  1.741  0.020  1.741
 58P  SAZ  C4   aromatic  1.730  0.020  1.730
 58P  CBB  CAN  aromatic  1.354  0.020  1.354
 58P  CAO  CBL  single    1.519  0.020  1.519
 58P  CAO  OAB  single    1.406  0.020  1.406
 58P  CBH  CBE  aromatic  1.410  0.020  1.410
 58P  CBH  CAK  aromatic  1.399  0.020  1.399
 58P  CAN  C5   aromatic  1.427  0.020  1.427
 58P  CBE  CAL  aromatic  1.404  0.020  1.404
 58P  CBL  OAD  single    1.406  0.020  1.406
 58P  CAQ  CAS  single    1.521  0.020  1.521
 58P  CAQ  CBI  single    1.526  0.020  1.526
 58P  C4   C5   aromatic  1.390  0.020  1.390
 58P  C4   N3   aromatic  1.333  0.020  1.333
 58P  FAG  CBM  single    1.339  0.020  1.339
 58P  C5   C6   aromatic  1.421  0.020  1.421
 58P  CAS  NBJ  single    1.451  0.020  1.451
 58P  N3   C2   aromatic  1.318  0.020  1.318
 58P  CAK  CAJ  aromatic  1.375  0.020  1.375
 58P  CBM  FAE  single    1.341  0.020  1.341
 58P  CBM  FAF  single    1.338  0.020  1.338
 58P  CAL  CBA  aromatic  1.376  0.020  1.376
 58P  C6   NAY  single    1.336  0.020  1.336
 58P  C6   N1   aromatic  1.334  0.020  1.334
 58P  NAY  CBI  single    1.450  0.020  1.450
 58P  C2   N1   aromatic  1.328  0.020  1.328
 58P  CBI  CAP  single    1.522  0.020  1.522
 58P  CAJ  CBA  aromatic  1.414  0.020  1.414
 58P  CBA  CAT  single    1.506  0.020  1.506
 58P  NBJ  CAT  single    1.449  0.020  1.449
 58P  NBJ  CAR  single    1.451  0.020  1.451
 58P  CAP  CAR  single    1.520  0.020  1.520
 58P  CAU  H1   single    0.970  0.020  1.090
 58P  CAU  H2   single    0.970  0.020  1.090
 58P  CAN  H3   single    0.930  0.020  1.080
 58P  C2   H4   single    0.930  0.020  1.080
 58P  NAY  H5   single    0.860  0.020  1.020
 58P  CBI  H6   single    0.970  0.020  1.090
 58P  CAQ  H7   single    0.970  0.020  1.090
 58P  CAQ  H8   single    0.970  0.020  1.090
 58P  CAS  H9   single    0.970  0.020  1.090
 58P  CAS  H10  single    0.970  0.020  1.090
 58P  CAP  H11  single    0.970  0.020  1.090
 58P  CAP  H12  single    0.970  0.020  1.090
 58P  CAR  H13  single    0.970  0.020  1.090
 58P  CAR  H14  single    0.970  0.020  1.090
 58P  CAT  H16  single    0.970  0.020  1.090
 58P  CAT  H17  single    0.970  0.020  1.090
 58P  CAL  H18  single    0.930  0.020  1.080
 58P  CAJ  H19  single    0.930  0.020  1.080
 58P  CAK  H20  single    0.930  0.020  1.080
 58P  CAM  H21  single    0.930  0.020  1.080
 58P  CAV  H22  single    0.970  0.020  1.090
 58P  CAV  H23  single    0.970  0.020  1.090
 58P  CBL  H24  single    0.970  0.020  1.090
 58P  OAD  H25  single    0.850  0.020  0.980
 58P  CAO  H26  single    0.970  0.020  1.090
 58P  CAO  H27  single    0.970  0.020  1.090
 58P  OAB  H28  single    0.850  0.020  0.980

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
 58P  SAZ  C4   N3   123.38  3.000
 58P  N3   C4   C5   125.52  3.000
 58P  SAZ  C4   C5   111.10  3.000
 58P  CAN  C5   C6   131.99  3.000
 58P  C6   C5   C4   115.35  3.000
 58P  CAN  C5   C4   112.67  3.000
 58P  NAY  C6   N1   119.24  3.000
 58P  N1   C6   C5   119.28  3.000
 58P  NAY  C6   C5   121.47  3.000
 58P  C2   N1   C6   118.54  3.000
 58P  C2   N3   C4   113.32  3.000
 58P  CAU  CBM  FAG  111.47  3.000
 58P  FAG  CBM  FAF  107.14  3.000
 58P  CAU  CBM  FAF  112.15  3.000
 58P  FAF  CBM  FAE  106.77  3.000
 58P  FAG  CBM  FAE  106.98  3.000
 58P  CAU  CBM  FAE  112.00  3.000
 58P  CAN  CBB  SAZ  112.29  3.000
 58P  CAN  CBB  CAU  126.81  3.000
 58P  SAZ  CBB  CAU  120.89  3.000
 58P  CBB  SAZ  C4    91.35  3.000
 58P  H3   CAN  CBB  122.26  3.000
 58P  H3   CAN  C5   125.14  3.000
 58P  CBB  CAN  C5   112.60  3.000
 58P  H4   C2   N3   116.29  3.000
 58P  H4   C2   N1   115.72  3.000
 58P  N3   C2   N1   127.99  3.000
 58P  H5   NAY  CBI  116.95  3.000
 58P  H5   NAY  C6   117.94  3.000
 58P  CBI  NAY  C6   124.71  3.000
 58P  H6   CBI  CAP  108.68  3.000
 58P  H6   CBI  CAQ  108.52  3.000
 58P  CAP  CBI  CAQ  109.67  3.000
 58P  H6   CBI  NAY  107.63  3.000
 58P  CAP  CBI  NAY  109.70  3.000
 58P  CAQ  CBI  NAY  112.54  3.000
 58P  H8   CAQ  H7   107.50  3.000
 58P  H8   CAQ  CAS  109.67  3.000
 58P  H7   CAQ  CAS  109.53  3.000
 58P  H8   CAQ  CBI  109.40  3.000
 58P  H7   CAQ  CBI  110.25  3.000
 58P  CAS  CAQ  CBI  110.45  3.000
 58P  H10  CAS  H9   106.56  3.000
 58P  H10  CAS  NBJ  108.72  3.000
 58P  H9   CAS  NBJ  111.65  3.000
 58P  H10  CAS  CAQ  109.58  3.000
 58P  H9   CAS  CAQ  109.17  3.000
 58P  NBJ  CAS  CAQ  111.04  3.000
 58P  H12  CAP  H11  107.46  3.000
 58P  H12  CAP  CAR  109.46  3.000
 58P  H11  CAP  CAR  109.13  3.000
 58P  H12  CAP  CBI  110.36  3.000
 58P  H11  CAP  CBI  109.76  3.000
 58P  CAR  CAP  CBI  110.60  3.000
 58P  H14  CAR  H13  106.55  3.000
 58P  H14  CAR  NBJ  111.13  3.000
 58P  H13  CAR  NBJ  109.04  3.000
 58P  H14  CAR  CAP  109.43  3.000
 58P  H13  CAR  CAP  109.06  3.000
 58P  NBJ  CAR  CAP  111.50  3.000
 58P  CAT  NBJ  CAR  111.70  3.000
 58P  CAR  NBJ  CAS  111.30  3.000
 58P  CAT  NBJ  CAS  111.86  3.000
 58P  H17  CAT  H16  106.34  3.000
 58P  H17  CAT  CBA  108.90  3.000
 58P  H16  CAT  CBA  109.30  3.000
 58P  H17  CAT  NBJ  107.75  3.000
 58P  H16  CAT  NBJ  112.15  3.000
 58P  CBA  CAT  NBJ  112.17  3.000
 58P  CAJ  CBA  CAL  119.84  3.000
 58P  CAJ  CBA  CAT  119.05  3.000
 58P  CAL  CBA  CAT  121.11  3.000
 58P  H18  CAL  CBE  120.26  3.000
 58P  H18  CAL  CBA  120.31  3.000
 58P  CBE  CAL  CBA  119.43  3.000
 58P  H19  CAJ  CAK  119.14  3.000
 58P  H19  CAJ  CBA  118.57  3.000
 58P  CAK  CAJ  CBA  122.29  3.000
 58P  H20  CAK  CBH  121.83  3.000
 58P  H20  CAK  CAJ  120.78  3.000
 58P  CBH  CAK  CAJ  117.39  3.000
 58P  NBK  CBH  CBE  108.60  3.000
 58P  CBE  CBH  CAK  121.57  3.000
 58P  NBK  CBH  CAK  129.82  3.000
 58P  CAM  CBE  CBH  106.91  3.000
 58P  CBH  CBE  CAL  119.48  3.000
 58P  CAM  CBE  CAL  133.61  3.000
 58P  H21  CAM  CBC  125.80  3.000
 58P  H21  CAM  CBE  128.02  3.000
 58P  CBC  CAM  CBE  106.18  3.000
 58P  NBK  CBC  CAH  121.84  3.000
 58P  NBK  CBC  CAM  110.62  3.000
 58P  CAH  CBC  CAM  127.54  3.000
 58P  NAA  CAH  CBC  180.00  3.000
 58P  CAV  NBK  CBC  126.33  3.000
 58P  CBC  NBK  CBH  107.67  3.000
 58P  CAV  NBK  CBH  125.58  3.000
 58P  H23  CAV  H22  106.34  3.000
 58P  H23  CAV  CBL  110.71  3.000
 58P  H22  CAV  CBL  110.51  3.000
 58P  H23  CAV  NBK  108.87  3.000
 58P  H22  CAV  NBK  108.35  3.000
 58P  CBL  CAV  NBK  111.88  3.000
 58P  H24  CBL  CAO  108.43  3.000
 58P  H24  CBL  OAD  105.73  3.000
 58P  CAO  CBL  OAD  113.19  3.000
 58P  H24  CBL  CAV  108.17  3.000
 58P  OAD  CBL  CAV  111.27  3.000
 58P  CAO  CBL  CAV  109.82  3.000
 58P  H25  OAD  CBL  109.13  3.000
 58P  H27  CAO  H26  106.62  3.000
 58P  H27  CAO  OAB  111.77  3.000
 58P  H26  CAO  OAB  111.84  3.000
 58P  H27  CAO  CBL  109.29  3.000
 58P  H26  CAO  CBL  108.46  3.000
 58P  OAB  CAO  CBL  108.77  3.000
 58P  H28  OAB  CAO  108.07  3.000
 58P  H2   CAU  H1   107.03  3.000
 58P  H2   CAU  CBB  111.44  3.000
 58P  H1   CAU  CBB  109.01  3.000
 58P  H2   CAU  CBM  108.29  3.000
 58P  H1   CAU  CBM  108.22  3.000
 58P  CBB  CAU  CBM  112.65  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
 58P  CONST_01  CAN  CBB  SAZ  C4     0.00   0.0  0
 58P  CONST_02  CBB  CAN  C5   C4     0.00   0.0  0
 58P  CONST_03  N1   C6   C5   C4     0.00   0.0  0
 58P  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 58P  CONST_05  SAZ  CBB  CAN  C5     0.00   0.0  0
 58P  CONST_06  CBB  SAZ  C4   C5     0.00   0.0  0
 58P  CONST_07  C2   N3   C4   C5     0.00   0.0  0
 58P  CONST_08  C2   N1   C6   C5     0.00   0.0  0
 58P  CONST_09  CBB  CAN  C5   C6   180.00   0.0  0
 58P  CONST_10  SAZ  C4   C5   C6   180.00   0.0  0
 58P  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 58P  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 58P  CONST_13  CAN  C5   C6   N1   180.00   0.0  0
 58P  CONST_14  CBB  SAZ  C4   N3   180.00   0.0  0
 58P  CONST_15  CAN  C5   C4   N3   180.00   0.0  0
 58P  CONST_16  CAN  C5   C4   SAZ    0.00   0.0  0
 58P  CONST_17  C2   N3   C4   SAZ  180.00   0.0  0
 58P  CONST_18  CAM  CBE  CAL  CBA  180.00   0.0  0
 58P  CONST_19  CBH  CBE  CAL  CBA    0.00   0.0  0
 58P  CONST_20  CBH  CAK  CAJ  CBA    0.00   0.0  0
 58P  CONST_21  CBC  CAM  CBE  CAL  180.00   0.0  0
 58P  CONST_22  NBK  CBH  CBE  CAL  180.00   0.0  0
 58P  CONST_23  CAK  CBH  CBE  CAL    0.00   0.0  0
 58P  CONST_24  CAK  CAJ  CBA  CAL    0.00   0.0  0
 58P  CONST_25  NBK  CBH  CAK  CAJ  180.00   0.0  0
 58P  CONST_26  CBE  CBH  CAK  CAJ    0.00   0.0  0
 58P  CONST_27  CBE  CAL  CBA  CAJ    0.00   0.0  0
 58P  CONST_28  CBC  NBK  CBH  CAK  180.00   0.0  0
 58P  CONST_29  CAM  CBE  CBH  CAK  180.00   0.0  0
 58P  CONST_30  CAM  CBC  NBK  CBH    0.00   0.0  0
 58P  CONST_31  CBC  CAM  CBE  CBH    0.00   0.0  0
 58P  CONST_32  NBK  CBC  CAM  CBE    0.00   0.0  0
 58P  CONST_33  CBC  NBK  CBH  CBE    0.00   0.0  0
 58P  CONST_34  NBK  CBH  CBE  CAM    0.00   0.0  0
 58P  CONST_35  CAU  CBB  SAZ  C4   180.00   0.0  0
 58P  CONST_36  NAY  C6   C5   C4   180.00   0.0  0
 58P  CONST_37  CAU  CBB  CAN  C5   180.00   0.0  0
 58P  CONST_38  NAY  C6   C5   CAN    0.00   0.0  0
 58P  CONST_39  NAY  C6   N1   C2   180.00   0.0  0
 58P  CONST_40  CBE  CAL  CBA  CAT  180.00   0.0  0
 58P  CONST_41  CAK  CAJ  CBA  CAT  180.00   0.0  0
 58P  CONST_42  CAV  NBK  CBH  CAK    0.00   0.0  0
 58P  CONST_43  CAH  CBC  NBK  CBH  180.00   0.0  0
 58P  CONST_44  CAH  CBC  CAM  CBE  180.00   0.0  0
 58P  CONST_45  CAV  NBK  CBH  CBE  180.00   0.0  0
 58P  CONST_46  CAV  NBK  CBC  CAM  180.00   0.0  0
 58P  CONST_47  CBI  NAY  C6   C5   180.00   0.0  0
 58P  CONST_48  CBI  NAY  C6   N1     0.00   0.0  0
 58P  CONST_49  H3   CAN  C5   C4   180.00   0.0  0
 58P  CONST_50  H4   C2   N3   C4   180.00   0.0  0
 58P  CONST_51  H20  CAK  CAJ  CBA  180.00   0.0  0
 58P  CONST_52  H21  CAM  CBE  CAL    0.00   0.0  0
 58P  CONST_53  H19  CAJ  CBA  CAL  180.00   0.0  0
 58P  CONST_54  H18  CAL  CBA  CAJ  180.00   0.0  0
 58P  CONST_55  H5   NAY  C6   C5     0.00   0.0  0
 58P  Var_01    NBJ  CAS  CAQ  CBI  -57.23  30.0  1
 58P  Var_02    NBJ  CAR  CAP  CBI   56.35  30.0  1
 58P  Var_03    CAR  NBJ  CAS  CAQ   59.56  30.0  1
 58P  Var_04    CAP  CAR  NBJ  CAS  -59.18  30.0  1
 58P  Var_05    CBA  CAT  NBJ  CAS  166.64  30.0  3
 58P  Var_06    CAL  CBA  CAT  NBJ  127.01  30.0  3
 58P  Var_07    SAZ  CBB  CAU  CBM  -75.46  30.0  2
 58P  Var_08    CBL  CAV  NBK  CBH  -85.02  30.0  2
 58P  Var_09    CBB  CAU  CBM  FAE   61.79  30.0  1

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
 58P  chir_01  CBI  CAQ  NAY  CAP  positiv
 58P  chir_02  CBL  CAV  CAO  OAD  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
 58P  plan-1  C4   0.020
 58P  plan-1  C5   0.020
 58P  plan-1  C6   0.020
 58P  plan-1  N1   0.020
 58P  plan-1  N3   0.020
 58P  plan-1  CBB  0.020
 58P  plan-1  SAZ  0.020
 58P  plan-1  CAN  0.020
 58P  plan-1  C2   0.020
 58P  plan-1  NAY  0.020
 58P  plan-1  H3   0.020
 58P  plan-1  H4   0.020
 58P  plan-1  CAU  0.020
 58P  plan-2  CAT  0.020
 58P  plan-2  CBA  0.020
 58P  plan-2  CAL  0.020
 58P  plan-2  CAJ  0.020
 58P  plan-2  CAK  0.020
 58P  plan-2  CBH  0.020
 58P  plan-2  CBE  0.020
 58P  plan-2  CAM  0.020
 58P  plan-2  CBC  0.020
 58P  plan-2  CAH  0.020
 58P  plan-2  NAA  0.020
 58P  plan-2  NBK  0.020
 58P  plan-2  CAV  0.020
 58P  plan-2  H18  0.020
 58P  plan-2  H19  0.020
 58P  plan-2  H20  0.020
 58P  plan-2  H21  0.020
 58P  plan-3  C6   0.020
 58P  plan-3  NAY  0.020
 58P  plan-3  CBI  0.020
 58P  plan-3  H5   0.020

