# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 19:46:42 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)cc2
#
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
 4YY  4YY  N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  69  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4YY
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
 4YY  CAO  C  CH2   0  -0.517  -8.6290   1.2972   1.0731
 4YY  CAP  C  CH2   0  -0.517  -7.8429   1.2583   2.3489
 4YY  CBJ  C  CT    0   0.283  -7.1407   1.3657   1.0406
 4YY  FAI  F  F     0  -0.342  -6.5820   2.5830   0.7323
 4YY  CAY  C  C     0   0.501  -6.3648   0.1964   0.5221
 4YY  OAF  O  O     0  -0.491  -6.7460  -0.9404   0.7595
 4YY  NAV  N  NH1   0  -0.648  -5.2759   0.5010  -0.1963
 4YY  CBG  C  CH1   0  -0.178  -4.3832  -0.4903  -0.7516
 4YY  CBI  C  CT    0  -0.084  -4.4984  -0.5870  -2.3008
 4YY  CAD  C  CH3   0  -0.653  -4.1177   0.7221  -2.9934
 4YY  CAB  C  CH3   0  -0.670  -3.5931  -1.7090  -2.8120
 4YY  CAC  C  CH3   0  -0.645  -5.9486  -0.9333  -2.6477
 4YY  CAZ  C  C     0   0.596  -2.9749  -0.1321  -0.2857
 4YY  OAG  O  O     0  -0.497  -2.6089   1.0381  -0.2850
 4YY  N    N  NR5   0  -0.478  -2.1551  -1.1116   0.1196
 4YY  CD2  C  CH2   0  -0.305  -2.4475  -2.5232   0.3339
 4YY  CG   C  CR15  0   0.001  -1.3954  -2.9391   1.3569
 4YY  OD1  O  OH1   0  -0.667  -1.7369  -2.5382   2.6625
 4YY  CB   C  CH2   0  -0.500  -0.1938  -2.1199   0.9178
 4YY  CA   C  CR15  0  -0.179  -0.8050  -0.7671   0.5273
 4YY  C    C  C     0   0.561  -0.0188  -0.1358  -0.6132
 4YY  O    O  O     0  -0.480  -0.1523  -0.5091  -1.7671
 4YY  NAU  N  NH1   0  -0.628   0.8737   0.7834  -0.2141
 4YY  CAQ  C  CH2   0  -0.363   1.8579   1.3963  -1.0739
 4YY  CBB  C  CR6   0   0.102   3.2653   1.0239  -0.6805
 4YY  CAJ  C  CR16  0  -0.272   3.6328  -0.3106  -0.5186
 4YY  CAL  C  CR16  0  -0.291   4.9246  -0.6515  -0.1600
 4YY  CAK  C  CR16  0  -0.294   4.2286   2.0044  -0.4808
 4YY  CAM  C  CR16  0  -0.290   5.5287   1.6680  -0.1312
 4YY  CBC  C  CR6   0   0.083   5.8938   0.3346   0.0455
 4YY  CBD  C  CR5   0  -0.310   7.2586  -0.0242   0.4342
 4YY  SAW  S  S2    0   0.222   8.0902  -1.3251  -0.3389
 4YY  CAN  C  CR15  0  -0.223   9.4487  -1.0284   0.6601
 4YY  NAT  N  N     0  -0.372   9.3049  -0.0540   1.4966
 4YY  CBA  C  CR5   0   0.321   8.0713   0.5290   1.3885
 4YY  CAA  C  CH3   0  -0.745   7.7210   1.6551   2.3032
 4YY  H1   H  HCH2  0   0.272  -9.0978   0.3888   0.7190
 4YY  H2   H  HCH2  0   0.284  -9.1615   2.2102   0.8388
 4YY  H3   H  HCH2  0   0.284  -7.8493   2.1456   2.9687
 4YY  H4   H  HCH2  0   0.272  -7.7644   0.3242   2.8886
 4YY  H5   H  HNH1  0   0.401  -5.0082   1.4676  -0.2951
 4YY  H6   H  HCH1  0   0.275  -4.6899  -1.4546  -0.3467
 4YY  H7   H  HCH3  0   0.236  -3.0600   0.9573  -2.8805
 4YY  H8   H  HCH3  0   0.230  -4.3234   0.6372  -4.0620
 4YY  H9   H  HCH3  0   0.223  -4.6968   1.5703  -2.6227
 4YY  H10  H  HCH3  0   0.227  -3.8753  -2.6751  -2.3877
 4YY  H11  H  HCH3  0   0.238  -3.6861  -1.7915  -3.8966
 4YY  H12  H  HCH3  0   0.246  -2.5405  -1.5316  -2.5859
 4YY  H13  H  HCH3  0   0.230  -6.6333  -0.1209  -2.4014
 4YY  H14  H  HCH3  0   0.234  -6.0374  -1.1213  -3.7192
 4YY  H15  H  HCH3  0   0.228  -6.2833  -1.8300  -2.1233
 4YY  H16  H  HCH2  0   0.268  -3.4610  -2.6853   0.7008
 4YY  H17  H  HCH2  0   0.255  -2.3264  -3.1015  -0.5847
 4YY  H18  H  HCR5  0   0.249  -1.2018  -4.0157   1.2986
 4YY  H19  H  HOH1  0   0.455  -2.5280  -3.0141   2.9344
 4YY  H20  H  HCH2  0   0.277   0.5666  -2.0248   1.6919
 4YY  H21  H  HCH2  0   0.265   0.2646  -2.6001   0.0505
 4YY  H22  H  HCR5  0   0.282  -0.8314  -0.0943   1.3897
 4YY  H23  H  HNH1  0   0.405   0.8960   1.0398   0.7605
 4YY  H24  H  HCH2  0   0.273   1.6551   1.0784  -2.0965
 4YY  H25  H  HCH2  0   0.269   1.7424   2.4817  -1.0492
 4YY  H26  H  HCR6  0   0.252   2.9038  -1.0983  -0.6666
 4YY  H27  H  HCR6  0   0.257   5.1784  -1.6957  -0.0230
 4YY  H28  H  HCR6  0   0.259   3.9663   3.0483  -0.6041
 4YY  H29  H  HCR6  0   0.261   6.2651   2.4515  -0.0093
 4YY  H30  H  HCR5  0   0.302  10.3447  -1.6279   0.5751
 4YY  H31  H  HCH3  0   0.255   8.1217   2.6035   1.9402
 4YY  H32  H  HCH3  0   0.249   6.6442   1.7710   2.4090
 4YY  H33  H  HCH3  0   0.257   8.1438   1.4802   3.2920

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
 4YY  NAT  CAN  aromatic  1.292  0.020  1.292
 4YY  NAT  CBA  aromatic  1.369  0.020  1.369
 4YY  CAN  SAW  aromatic  1.712  0.020  1.712
 4YY  CAA  CBA  single    1.492  0.020  1.492
 4YY  CBA  CBD  aromatic  1.370  0.020  1.370
 4YY  SAW  CBD  aromatic  1.727  0.020  1.727
 4YY  CBD  CBC  single    1.464  0.020  1.464
 4YY  CBC  CAL  aromatic  1.398  0.020  1.398
 4YY  CBC  CAM  aromatic  1.394  0.020  1.394
 4YY  CAL  CAJ  aromatic  1.383  0.020  1.383
 4YY  CAM  CAK  aromatic  1.388  0.020  1.388
 4YY  CAJ  CBB  aromatic  1.394  0.020  1.394
 4YY  CAK  CBB  aromatic  1.389  0.020  1.389
 4YY  CBB  CAQ  single    1.508  0.020  1.508
 4YY  CAQ  NAU  single    1.443  0.020  1.443
 4YY  NAU  C    single    1.342  0.020  1.342
 4YY  CB   CA   single    1.535  0.020  1.535
 4YY  CB   CG   single    1.519  0.020  1.519
 4YY  C    O    double    1.220  0.020  1.220
 4YY  C    CA   single    1.522  0.020  1.522
 4YY  CA   N    single    1.452  0.020  1.452
 4YY  CG   OD1  single    1.408  0.020  1.408
 4YY  CG   CD2  single    1.525  0.020  1.525
 4YY  N    CD2  single    1.457  0.020  1.457
 4YY  N    CAZ  single    1.340  0.020  1.340
 4YY  OAG  CAZ  double    1.226  0.020  1.226
 4YY  CAZ  CBG  single    1.526  0.020  1.526
 4YY  CAB  CBI  single    1.530  0.020  1.530
 4YY  CBG  CBI  single    1.556  0.020  1.556
 4YY  CBG  NAV  single    1.445  0.020  1.445
 4YY  CAC  CBI  single    1.531  0.020  1.531
 4YY  CBI  CAD  single    1.529  0.020  1.529
 4YY  NAV  CAY  single    1.340  0.020  1.340
 4YY  CAY  OAF  double    1.222  0.020  1.222
 4YY  CAY  CBJ  single    1.496  0.020  1.496
 4YY  FAI  CBJ  single    1.374  0.020  1.374
 4YY  CBJ  CAP  single    1.489  0.020  1.489
 4YY  CBJ  CAO  single    1.490  0.020  1.490
 4YY  CAP  CAO  single    1.499  0.020  1.499
 4YY  CAO  H1   single    0.970  0.020  1.090
 4YY  CAO  H2   single    0.970  0.020  1.090
 4YY  CAP  H3   single    0.970  0.020  1.090
 4YY  CAP  H4   single    0.970  0.020  1.090
 4YY  NAV  H5   single    0.860  0.020  1.020
 4YY  CBG  H6   single    0.970  0.020  1.090
 4YY  CAD  H7   single    0.970  0.020  1.090
 4YY  CAD  H8   single    0.970  0.020  1.090
 4YY  CAD  H9   single    0.970  0.020  1.090
 4YY  CAB  H10  single    0.970  0.020  1.090
 4YY  CAB  H11  single    0.970  0.020  1.090
 4YY  CAB  H12  single    0.970  0.020  1.090
 4YY  CAC  H13  single    0.970  0.020  1.090
 4YY  CAC  H14  single    0.970  0.020  1.090
 4YY  CAC  H15  single    0.970  0.020  1.090
 4YY  CD2  H16  single    0.970  0.020  1.090
 4YY  CD2  H17  single    0.970  0.020  1.090
 4YY  CG   H18  single    0.970  0.020  1.090
 4YY  OD1  H19  single    0.850  0.020  0.980
 4YY  CB   H20  single    0.970  0.020  1.090
 4YY  CB   H21  single    0.970  0.020  1.090
 4YY  CA   H22  single    0.970  0.020  1.090
 4YY  NAU  H23  single    0.860  0.020  1.020
 4YY  CAQ  H24  single    0.970  0.020  1.090
 4YY  CAQ  H25  single    0.970  0.020  1.090
 4YY  CAJ  H26  single    0.930  0.020  1.080
 4YY  CAL  H27  single    0.930  0.020  1.080
 4YY  CAK  H28  single    0.930  0.020  1.080
 4YY  CAM  H29  single    0.930  0.020  1.080
 4YY  CAN  H30  single    0.930  0.020  1.080
 4YY  CAA  H31  single    0.970  0.020  1.090
 4YY  CAA  H32  single    0.970  0.020  1.090
 4YY  CAA  H33  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
 4YY  H2   CAO  H1   115.10  3.000
 4YY  H2   CAO  CBJ  116.59  3.000
 4YY  H1   CAO  CBJ  117.66  3.000
 4YY  H2   CAO  CAP  117.64  3.000
 4YY  H1   CAO  CAP  118.95  3.000
 4YY  CBJ  CAO  CAP   59.74  3.000
 4YY  H4   CAP  H3   115.00  3.000
 4YY  H4   CAP  CBJ  117.81  3.000
 4YY  H3   CAP  CBJ  116.55  3.000
 4YY  H4   CAP  CAO  119.01  3.000
 4YY  H3   CAP  CAO  117.58  3.000
 4YY  CBJ  CAP  CAO   59.84  3.000
 4YY  CAY  CBJ  FAI  113.81  3.000
 4YY  FAI  CBJ  CAP  116.92  3.000
 4YY  CAY  CBJ  CAP  119.53  3.000
 4YY  CAP  CBJ  CAO   60.42  3.000
 4YY  FAI  CBJ  CAO  116.84  3.000
 4YY  CAY  CBJ  CAO  119.31  3.000
 4YY  NAV  CAY  OAF  124.69  3.000
 4YY  OAF  CAY  CBJ  119.86  3.000
 4YY  NAV  CAY  CBJ  115.45  3.000
 4YY  H5   NAV  CBG  117.14  3.000
 4YY  H5   NAV  CAY  119.12  3.000
 4YY  CBG  NAV  CAY  123.52  3.000
 4YY  H6   CBG  CAZ  110.73  3.000
 4YY  H6   CBG  CBI  107.10  3.000
 4YY  CAZ  CBG  CBI  112.75  3.000
 4YY  H6   CBG  NAV  106.88  3.000
 4YY  CBI  CBG  NAV  112.29  3.000
 4YY  CAZ  CBG  NAV  106.96  3.000
 4YY  CAC  CBI  CAB  108.60  3.000
 4YY  CAC  CBI  CAD  109.08  3.000
 4YY  CAB  CBI  CAD  109.22  3.000
 4YY  CAD  CBI  CBG  112.28  3.000
 4YY  CAC  CBI  CBG  108.04  3.000
 4YY  CAB  CBI  CBG  109.53  3.000
 4YY  H9   CAD  H8   107.03  3.000
 4YY  H9   CAD  H7   108.19  3.000
 4YY  H8   CAD  H7   107.53  3.000
 4YY  H9   CAD  CBI  112.28  3.000
 4YY  H8   CAD  CBI  109.26  3.000
 4YY  H7   CAD  CBI  112.31  3.000
 4YY  H12  CAB  H11  107.48  3.000
 4YY  H12  CAB  H10  108.21  3.000
 4YY  H11  CAB  H10  107.28  3.000
 4YY  H12  CAB  CBI  112.48  3.000
 4YY  H11  CAB  CBI  109.70  3.000
 4YY  H10  CAB  CBI  111.47  3.000
 4YY  H15  CAC  H14  107.77  3.000
 4YY  H15  CAC  H13  108.12  3.000
 4YY  H14  CAC  H13  107.39  3.000
 4YY  H15  CAC  CBI  111.57  3.000
 4YY  H14  CAC  CBI  109.79  3.000
 4YY  H13  CAC  CBI  112.03  3.000
 4YY  N    CAZ  OAG  120.99  3.000
 4YY  OAG  CAZ  CBG  119.98  3.000
 4YY  N    CAZ  CBG  119.03  3.000
 4YY  CA   N    CD2  112.03  3.000
 4YY  CD2  N    CAZ  129.03  3.000
 4YY  CA   N    CAZ  118.71  3.000
 4YY  H17  CD2  H16  107.90  3.000
 4YY  H17  CD2  CG   110.08  3.000
 4YY  H16  CD2  CG   112.03  3.000
 4YY  H17  CD2  N    111.53  3.000
 4YY  H16  CD2  N    112.34  3.000
 4YY  CG   CD2  N    102.96  3.000
 4YY  H18  CG   CB   112.01  3.000
 4YY  H18  CG   OD1  111.85  3.000
 4YY  CB   CG   OD1  107.84  3.000
 4YY  H18  CG   CD2  110.74  3.000
 4YY  OD1  CG   CD2  112.16  3.000
 4YY  CB   CG   CD2  101.81  3.000
 4YY  H19  OD1  CG   108.69  3.000
 4YY  H21  CB   H20  108.05  3.000
 4YY  H21  CB   CA   110.65  3.000
 4YY  H20  CB   CA   112.44  3.000
 4YY  H21  CB   CG   108.93  3.000
 4YY  H20  CB   CG   113.19  3.000
 4YY  CA   CB   CG   103.52  3.000
 4YY  H22  CA   C    110.36  3.000
 4YY  H22  CA   CB   110.55  3.000
 4YY  C    CA   CB   110.51  3.000
 4YY  H22  CA   N    110.17  3.000
 4YY  C    CA   N    111.61  3.000
 4YY  CB   CA   N    103.45  3.000
 4YY  NAU  C    O    124.31  3.000
 4YY  O    C    CA   121.68  3.000
 4YY  NAU  C    CA   113.87  3.000
 4YY  H23  NAU  CAQ  116.93  3.000
 4YY  H23  NAU  C    118.45  3.000
 4YY  CAQ  NAU  C    124.55  3.000
 4YY  H25  CAQ  H24  106.95  3.000
 4YY  H25  CAQ  CBB  109.77  3.000
 4YY  H24  CAQ  CBB  110.27  3.000
 4YY  H25  CAQ  NAU  109.67  3.000
 4YY  H24  CAQ  NAU  107.95  3.000
 4YY  CBB  CAQ  NAU  112.09  3.000
 4YY  CAK  CBB  CAJ  118.45  3.000
 4YY  CAK  CBB  CAQ  120.69  3.000
 4YY  CAJ  CBB  CAQ  120.86  3.000
 4YY  H26  CAJ  CAL  118.98  3.000
 4YY  H26  CAJ  CBB  120.19  3.000
 4YY  CAL  CAJ  CBB  120.83  3.000
 4YY  H27  CAL  CBC  119.92  3.000
 4YY  H27  CAL  CAJ  119.29  3.000
 4YY  CBC  CAL  CAJ  120.78  3.000
 4YY  H28  CAK  CAM  119.28  3.000
 4YY  H28  CAK  CBB  119.73  3.000
 4YY  CAM  CAK  CBB  120.99  3.000
 4YY  H29  CAM  CBC  120.01  3.000
 4YY  H29  CAM  CAK  119.37  3.000
 4YY  CBC  CAM  CAK  120.61  3.000
 4YY  CBD  CBC  CAM  120.82  3.000
 4YY  CAM  CBC  CAL  118.34  3.000
 4YY  CBD  CBC  CAL  120.84  3.000
 4YY  CBA  CBD  SAW  109.29  3.000
 4YY  SAW  CBD  CBC  120.99  3.000
 4YY  CBA  CBD  CBC  129.72  3.000
 4YY  CAN  SAW  CBD   89.45  3.000
 4YY  H30  CAN  NAT  124.13  3.000
 4YY  H30  CAN  SAW  121.03  3.000
 4YY  NAT  CAN  SAW  114.84  3.000
 4YY  CBA  NAT  CAN  111.74  3.000
 4YY  CAA  CBA  NAT  118.98  3.000
 4YY  CAA  CBA  CBD  126.33  3.000
 4YY  NAT  CBA  CBD  114.69  3.000
 4YY  H33  CAA  H32  108.23  3.000
 4YY  H33  CAA  H31  107.38  3.000
 4YY  H32  CAA  H31  107.63  3.000
 4YY  H33  CAA  CBA  110.12  3.000
 4YY  H32  CAA  CBA  111.85  3.000
 4YY  H31  CAA  CBA  111.45  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
 4YY  CONST_01  CBC  CAL  CAJ  CBB     0.00   0.0  0
 4YY  CONST_02  CBC  CAM  CAK  CBB     0.00   0.0  0
 4YY  CONST_03  CBD  CBC  CAL  CAJ   180.00   0.0  0
 4YY  CONST_04  CAM  CBC  CAL  CAJ     0.00   0.0  0
 4YY  CONST_05  CAM  CAK  CBB  CAJ     0.00   0.0  0
 4YY  CONST_08  CAK  CAM  CBC  CAL     0.00   0.0  0
 4YY  CONST_09  CAK  CBB  CAJ  CAL     0.00   0.0  0
 4YY  CONST_10  CBD  CBC  CAM  CAK   180.00   0.0  0
 4YY  CONST_13  NAT  CBA  CBD  CBC   180.00   0.0  0
 4YY  CONST_14  CAN  SAW  CBD  CBC   180.00   0.0  0
 4YY  CONST_15  CAN  NAT  CBA  CBD     0.00   0.0  0
 4YY  CONST_16  NAT  CAN  SAW  CBD     0.00   0.0  0
 4YY  CONST_17  CBA  NAT  CAN  SAW     0.00   0.0  0
 4YY  CONST_18  NAT  CBA  CBD  SAW     0.00   0.0  0
 4YY  CONST_19  CBA  CBD  SAW  CAN     0.00   0.0  0
 4YY  CONST_20  CAL  CAJ  CBB  CAQ   180.00   0.0  0
 4YY  CONST_21  CAM  CAK  CBB  CAQ   180.00   0.0  0
 4YY  CONST_22  CAA  CBA  CBD  CBC     0.00   0.0  0
 4YY  CONST_23  CAA  CBA  CBD  SAW   180.00   0.0  0
 4YY  CONST_24  CAA  CBA  NAT  CAN   180.00   0.0  0
 4YY  CONST_25  H27  CAL  CAJ  CBB   180.00   0.0  0
 4YY  CONST_26  H29  CAM  CAK  CBB   180.00   0.0  0
 4YY  CONST_27  H28  CAK  CBB  CAJ   180.00   0.0  0
 4YY  CONST_28  H26  CAJ  CBB  CAK   180.00   0.0  0
 4YY  CONST_29  H30  CAN  SAW  CBD   180.00   0.0  0
 4YY  CONST_30  CA   N    CAZ  CBG   180.00   0.0  0
 4YY  CONST_31  CD2  N    CAZ  CBG     0.00   0.0  0
 4YY  CONST_32  CA   N    CAZ  OAG     0.00   0.0  0
 4YY  CONST_33  CD2  N    CAZ  OAG   180.00   0.0  0
 4YY  CONST_34  CBG  NAV  CAY  CBJ   180.00   0.0  0
 4YY  CONST_35  CAQ  NAU  C    CA    180.00   0.0  0
 4YY  CONST_36  H5   NAV  CAY  CBJ     0.00   0.0  0
 4YY  CONST_37  H23  NAU  C    CA      0.00   0.0  0
 4YY  CONST_38  CBG  NAV  CAY  OAF     0.00   0.0  0
 4YY  CONST_39  CAQ  NAU  C    O       0.00   0.0  0
 4YY  Var_01    CA   N    CD2  CG     19.93  30.0  1
 4YY  Var_02    CAY  CBJ  CAP  CAO  -108.99  30.0  1
 4YY  Var_03    NAV  CAY  CBJ  CAO   142.37  30.0  1
 4YY  Var_04    CAJ  CBB  CAQ  NAU    52.08  30.0  2
 4YY  Var_05    H31  CAA  CBA  CBD   -99.24  30.0  2
 4YY  Var_06    CBB  CAQ  NAU  C    -114.45  30.0  1
 4YY  Var_07    H10  CAB  CBI  CBG    60.26  30.0  3
 4YY  Var_08    H13  CAC  CBI  CBG    67.26  30.0  3
 4YY  Var_09    H7   CAD  CBI  CBG    67.16  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
 4YY  chir_02  CBG  CAZ  CBI  NAV  positiv
 4YY  chir_03  CG   OD1  CB   CD2  positiv
 4YY  chir_04  CA   N    C    CB   positiv
 4YY  chir_05  CBJ  FAI  CAP  CAO  both

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
 4YY  plan-1  CBC  0.020
 4YY  plan-1  CBD  0.020
 4YY  plan-1  SAW  0.020
 4YY  plan-1  CAN  0.020
 4YY  plan-1  NAT  0.020
 4YY  plan-1  CBA  0.020
 4YY  plan-1  CAA  0.020
 4YY  plan-1  H30  0.020
 4YY  plan-2  CAQ  0.020
 4YY  plan-2  CBB  0.020
 4YY  plan-2  CAJ  0.020
 4YY  plan-2  CAL  0.020
 4YY  plan-2  CAK  0.020
 4YY  plan-2  CAM  0.020
 4YY  plan-2  CBC  0.020
 4YY  plan-2  CBD  0.020
 4YY  plan-2  H26  0.020
 4YY  plan-2  H27  0.020
 4YY  plan-2  H28  0.020
 4YY  plan-2  H29  0.020
 4YY  plan-3  CA   0.020
 4YY  plan-3  C    0.020
 4YY  plan-3  O    0.020
 4YY  plan-3  NAU  0.020
 4YY  plan-3  CAQ  0.020
 4YY  plan-3  H23  0.020
 4YY  plan-4  CBJ  0.020
 4YY  plan-4  CAY  0.020
 4YY  plan-4  OAF  0.020
 4YY  plan-4  NAV  0.020
 4YY  plan-4  CBG  0.020
 4YY  plan-4  H5   0.020
 4YY  plan-5  CBG  0.020
 4YY  plan-5  CAZ  0.020
 4YY  plan-5  OAG  0.020
 4YY  plan-5  N    0.020
 4YY  plan-5  CD2  0.020
 4YY  plan-5  CA   0.020

