# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 11:16:35 2021
#   Inital geometry file: a 224 line input string
#   Ligand name: N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
#
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
 3EF  3EF  N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine  ligand  89  51  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3EF
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
 3EF  OAB   O  O     0  -0.500  14.0492   -5.2366  -15.2545
 3EF  CAH   C  CR16  0  -0.261  13.0076    1.5834  -15.0332
 3EF  CAK   C  CR16  0  -0.241  11.9952    0.7654  -14.5520
 3EF  CAL   C  CR16  0  -0.242  14.2286    1.0284  -15.3990
 3EF  CAQ   C  CR16  0  -0.298  12.2024   -0.6041  -14.4408
 3EF  CAR   C  CR16  0  -0.283  14.4332   -0.3383  -15.2828
 3EF  CBB   C  CH2   0  -0.239  13.6440   -2.6443  -14.6952
 3EF  OBJ   O  O2    0  -0.477  13.5695   -3.1758  -16.0239
 3EF  CBM   C  C     0   0.773  13.7953   -4.4825  -16.1663
 3EF  CBP   C  CR6   0   0.076  13.4215   -1.1667  -14.8017
 3EF  OAD   O  O     0  -0.701  14.4917   -5.5798  -20.4747
 3EF  PBY   P  P     0   1.289  14.8769   -6.3836  -19.2770
 3EF  OAG   O  OH1   0  -0.745  16.2859   -5.9744  -18.5958
 3EF  CBX   C  CH1   0  -0.349  13.6655   -6.2049  -17.9078
 3EF  NBI   N  NH1   0  -0.676  13.7290   -4.8295  -17.4757
 3EF  CBE   C  CH2   0  -0.543  12.2451   -6.6128  -18.3215
 3EF  CBQ   C  CR6   0   0.146  11.2923   -6.4557  -17.1708
 3EF  CAS   C  CR16  0  -0.298  11.1253   -7.4840  -16.2467
 3EF  CAM   C  CR16  0  -0.241  10.2910   -7.3243  -15.1496
 3EF  CAI   C  CR16  0  -0.270   9.6151   -6.1258  -14.9564
 3EF  CAN   C  CR16  0  -0.236   9.7729   -5.0946  -15.8720
 3EF  CAT   C  CR16  0  -0.311  10.6041   -5.2614  -16.9721
 3EF  CAJ   C  CR16  0  -0.260  14.5608  -13.1429  -28.3507
 3EF  CAO   C  CR16  0  -0.244  15.5022  -12.1201  -28.3757
 3EF  CAP   C  CR16  0  -0.238  13.9591  -13.4928  -27.1500
 3EF  CAU   C  CR16  0  -0.279  15.8406  -11.4530  -27.2102
 3EF  CAV   C  CR16  0  -0.327  14.2970  -12.8255  -25.9811
 3EF  CBA   C  CR15  0  -0.516  15.0143  -11.2578  -23.4695
 3EF  CBC   C  CH2   0  -0.527  15.5454   -9.9537  -21.2857
 3EF  NBG   N  N     0  -0.171  16.5151  -10.1809  -24.7409
 3EF  OBK   O  O     0  -0.347  16.5696   -9.7159  -23.4651
 3EF  CBN   C  C     0   0.607  13.8901   -8.1356  -21.7762
 3EF  CBS   C  CR5   0   0.448  15.6684  -10.3557  -22.7086
 3EF  CBT   C  CR6   0   0.059  15.2413  -11.8006  -25.9984
 3EF  CBU   C  CR5   0   0.269  15.5865  -11.0965  -24.7607
 3EF  CBV   C  CH1   0  -0.388  15.2148   -8.4617  -21.0979
 3EF  N     N  NH1   0  -0.627  13.9743   -7.5716  -22.9885
 3EF  CA    C  CH1   0  -0.172  12.8098   -7.1586  -23.7183
 3EF  C     C  C     0   0.551  12.0077   -8.3055  -24.3111
 3EF  O     O  O     0  -0.452  10.8802   -8.1543  -24.7159
 3EF  CB    C  CH2   0  -0.558  13.1958   -6.1553  -24.8226
 3EF  CG    C  CR6   0   0.098  14.2308   -6.6744  -25.7817
 3EF  CD1   C  CR16  0  -0.280  13.8875   -7.5195  -26.8365
 3EF  CD2   C  CR16  0  -0.319  15.5749   -6.3514  -25.6225
 3EF  CE1   C  CR16  0  -0.301  14.8461   -8.0403  -27.6862
 3EF  CE2   C  CR16  0  -0.358  16.5502   -6.8668  -26.4641
 3EF  CZ    C  CR6   0   0.357  16.1893   -7.7226  -27.4974
 3EF  OH    O  OH1   0  -0.640  17.0894   -8.2606  -28.3468
 3EF  OXT   O  OH1   0  -0.558  12.6658   -9.4447  -24.3652
 3EF  HAH   H  HCR6  0   0.259  12.8487    2.6505  -15.1199
 3EF  HAK   H  HCR6  0   0.259  11.0436    1.1906  -14.2611
 3EF  HAL   H  HCR6  0   0.259  15.0236    1.6620  -15.7704
 3EF  HAQ   H  HCR6  0   0.254  11.4076   -1.2369  -14.0637
 3EF  HAR   H  HCR6  0   0.256  15.3897   -0.7630  -15.5639
 3EF  HBB   H  HCH2  0   0.249  12.8841   -3.1080  -14.0624
 3EF  HBBA  H  HCH2  0   0.250  14.6234   -2.8602  -14.2634
 3EF  HOAG  H  HOH1  0   0.485  16.3199   -5.0482  -18.3201
 3EF  HBX   H  HCH1  0   0.309  14.0038   -6.8387  -17.0847
 3EF  HNBI  H  HNH1  0   0.404  13.4071   -4.1283  -18.1275
 3EF  HBE   H  HCH2  0   0.265  11.9269   -6.0010  -19.1691
 3EF  HBEA  H  HCH2  0   0.270  12.2533   -7.6465  -18.6716
 3EF  HAS   H  HCR6  0   0.245  11.6511   -8.4218  -16.3877
 3EF  HAM   H  HCR6  0   0.253  10.1673   -8.1365  -14.4445
 3EF  HAI   H  HCR6  0   0.253   8.9649   -5.9997  -14.1003
 3EF  HAN   H  HCR6  0   0.251   9.2451   -4.1595  -15.7337
 3EF  HAT   H  HCR6  0   0.248  10.7119   -4.4559  -17.6888
 3EF  HAO   H  HCR6  0   0.258  15.9739  -11.8404  -29.3089
 3EF  HAP   H  HCR6  0   0.261  13.2247  -14.2866  -27.1202
 3EF  HAU   H  HCR6  0   0.268  16.5691  -10.6553  -27.2408
 3EF  HAV   H  HCR6  0   0.254  13.8200  -13.1136  -25.0529
 3EF  HBAA  H  HCR5  0   0.279  14.2224  -11.9166  -23.1574
 3EF  HBC   H  HCH2  0   0.280  14.7708  -10.5681  -20.8245
 3EF  HBCA  H  HCH2  0   0.290  16.4779  -10.1711  -20.7576
 3EF  HBV   H  HCH1  0   0.285  16.0196   -7.8697  -21.5410
 3EF  HN    H  HNH1  0   0.400  14.8791   -7.4242  -23.4072
 3EF  HA    H  HCH1  0   0.300  12.1282   -6.6400  -23.0386
 3EF  HB    H  HCH2  0   0.278  12.2844   -5.8664  -25.3482
 3EF  HBA   H  HCH2  0   0.277  13.5650   -5.2558  -24.3264
 3EF  HD1   H  HCR6  0   0.246  12.8478   -7.7686  -27.0141
 3EF  HD2   H  HCR6  0   0.259  15.8746   -5.6743  -24.8296
 3EF  HE1   H  HCR6  0   0.258  14.5581   -8.6957  -28.4986
 3EF  HE2   H  HCR6  0   0.267  17.5893   -6.5975  -26.3118
 3EF  HOH   H  HOH1  0   0.472  17.9817   -7.9878  -28.1063
 3EF  HOXT  H  HOH1  0   0.476  12.1140  -10.1271  -24.7757
 3EF  CBF   C  CH2   0  -0.758  15.1369   -8.1542  -19.6031
 3EF  OAC   O  O     0  -0.485  12.8211   -8.4054  -21.2493
 3EF  HAJ   H  HCR6  0   0.260  14.2986  -13.6634  -29.2626
 3EF  HBF   H  HCH2  0   0.298  14.3268   -8.7251  -19.1448
 3EF  HBFA  H  HCH2  0   0.309  16.0574   -8.4685  -19.1078

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
 3EF  O    C     double    1.208  0.020  1.208
 3EF  C    CA    single    1.520  0.020  1.520
 3EF  C    OXT   single    1.317  0.020  1.317
 3EF  CA   N     single    1.435  0.020  1.435
 3EF  N    CBN   single    1.340  0.020  1.340
 3EF  N    HN    single    0.860  0.020  1.020
 3EF  CB   CA    single    1.541  0.020  1.541
 3EF  CA   HA    single    0.970  0.020  1.090
 3EF  CG   CB    single    1.504  0.020  1.504
 3EF  CB   HB    single    0.970  0.020  1.090
 3EF  CB   HBA   single    0.970  0.020  1.090
 3EF  CD1  CG    aromatic  1.394  0.020  1.394
 3EF  CG   CD2   aromatic  1.392  0.020  1.392
 3EF  OH   CZ    single    1.350  0.020  1.350
 3EF  OH   HOH   single    0.850  0.020  0.980
 3EF  CE1  CZ    aromatic  1.393  0.020  1.393
 3EF  CZ   CE2   aromatic  1.389  0.020  1.389
 3EF  CBM  OAB   double    1.210  0.020  1.210
 3EF  CBN  OAC   double    1.222  0.020  1.222
 3EF  OAD  PBY   double    1.493  0.020  1.493
 3EF  PBY  OAG   single    1.618  0.020  1.618
 3EF  OAG  HOAG  single    0.850  0.020  0.980
 3EF  CAL  CAH   aromatic  1.390  0.020  1.390
 3EF  CAH  CAK   aromatic  1.388  0.020  1.388
 3EF  CAH  HAH   single    0.930  0.020  1.080
 3EF  CAN  CAI   aromatic  1.388  0.020  1.388
 3EF  CAM  CAI   aromatic  1.389  0.020  1.389
 3EF  CAI  HAI   single    0.930  0.020  1.080
 3EF  CAO  CAJ   aromatic  1.390  0.020  1.390
 3EF  CAJ  CAP   aromatic  1.388  0.020  1.388
 3EF  CAJ  HAJ   single    0.930  0.020  1.080
 3EF  CAQ  CAK   aromatic  1.390  0.020  1.390
 3EF  CAK  HAK   single    0.930  0.020  1.080
 3EF  CAR  CAL   aromatic  1.387  0.020  1.387
 3EF  CAL  HAL   single    0.930  0.020  1.080
 3EF  CAS  CAM   aromatic  1.388  0.020  1.388
 3EF  CAM  HAM   single    0.930  0.020  1.080
 3EF  CAT  CAN   aromatic  1.389  0.020  1.389
 3EF  CAN  HAN   single    0.930  0.020  1.080
 3EF  CAO  CAU   aromatic  1.385  0.020  1.385
 3EF  CAO  HAO   single    0.930  0.020  1.080
 3EF  CAP  CAV   aromatic  1.388  0.020  1.388
 3EF  CAP  HAP   single    0.930  0.020  1.080
 3EF  CBP  CAQ   aromatic  1.390  0.020  1.390
 3EF  CAQ  HAQ   single    0.930  0.020  1.080
 3EF  CAR  CBP   aromatic  1.393  0.020  1.393
 3EF  CAR  HAR   single    0.930  0.020  1.080
 3EF  CBQ  CAS   aromatic  1.393  0.020  1.393
 3EF  CAS  HAS   single    0.930  0.020  1.080
 3EF  CBQ  CAT   aromatic  1.393  0.020  1.393
 3EF  CAT  HAT   single    0.930  0.020  1.080
 3EF  CAU  CBT   aromatic  1.396  0.020  1.396
 3EF  CAU  HAU   single    0.930  0.020  1.080
 3EF  CAV  CBT   aromatic  1.394  0.020  1.394
 3EF  CAV  HAV   single    0.930  0.020  1.080
 3EF  CBU  CBA   aromatic  1.421  0.020  1.421
 3EF  CBA  CBS   aromatic  1.349  0.020  1.349
 3EF  CBA  HBAA  single    0.930  0.020  1.080
 3EF  OBJ  CBB   single    1.433  0.020  1.433
 3EF  CBB  CBP   single    1.498  0.020  1.498
 3EF  CBB  HBB   single    0.970  0.020  1.090
 3EF  CBB  HBBA  single    0.970  0.020  1.090
 3EF  CBS  CBC   single    1.484  0.020  1.484
 3EF  CBC  CBV   single    1.540  0.020  1.540
 3EF  CBC  HBC   single    0.970  0.020  1.090
 3EF  CBC  HBCA  single    0.970  0.020  1.090
 3EF  CBE  CBX   single    1.535  0.020  1.535
 3EF  CBE  CBQ   single    1.502  0.020  1.502
 3EF  CBE  HBE   single    0.970  0.020  1.090
 3EF  CBE  HBEA  single    0.970  0.020  1.090
 3EF  CBV  CBF   single    1.528  0.020  1.528
 3EF  CBF  PBY   single    1.819  0.020  1.819
 3EF  CBF  HBF   single    0.970  0.020  1.090
 3EF  CBF  HBFA  single    0.970  0.020  1.090
 3EF  CBU  NBG   aromatic  1.304  0.020  1.304
 3EF  NBG  OBK   aromatic  1.359  0.020  1.359
 3EF  CBX  NBI   single    1.443  0.020  1.443
 3EF  NBI  CBM   single    1.356  0.020  1.356
 3EF  NBI  HNBI  single    0.890  0.020  1.040
 3EF  CBM  OBJ   single    1.334  0.020  1.334
 3EF  OBK  CBS   aromatic  1.339  0.020  1.339
 3EF  CBN  CBV   single    1.524  0.020  1.524
 3EF  CBT  CBU   single    1.465  0.020  1.465
 3EF  CBV  HBV   single    0.970  0.020  1.090
 3EF  PBY  CBX   single    1.837  0.020  1.837
 3EF  CBX  HBX   single    0.970  0.020  1.090
 3EF  CE1  CD1   aromatic  1.383  0.020  1.383
 3EF  CD1  HD1   single    0.930  0.020  1.080
 3EF  CE2  CD2   aromatic  1.388  0.020  1.388
 3EF  CD2  HD2   single    0.930  0.020  1.080
 3EF  CE1  HE1   single    0.930  0.020  1.080
 3EF  CE2  HE2   single    0.930  0.020  1.080
 3EF  OXT  HOXT  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
 3EF  HAH   CAH  CAL  120.10  3.000
 3EF  HAH   CAH  CAK  120.13  3.000
 3EF  CAL   CAH  CAK  119.78  3.000
 3EF  HAK   CAK  CAQ  119.79  3.000
 3EF  HAK   CAK  CAH  120.21  3.000
 3EF  CAQ   CAK  CAH  120.00  3.000
 3EF  HAL   CAL  CAR  119.82  3.000
 3EF  HAL   CAL  CAH  120.11  3.000
 3EF  CAR   CAL  CAH  120.06  3.000
 3EF  HAQ   CAQ  CBP  119.81  3.000
 3EF  HAQ   CAQ  CAK  119.61  3.000
 3EF  CBP   CAQ  CAK  120.58  3.000
 3EF  HAR   CAR  CBP  119.83  3.000
 3EF  HAR   CAR  CAL  119.65  3.000
 3EF  CBP   CAR  CAL  120.52  3.000
 3EF  HBBA  CBB  HBB  108.12  3.000
 3EF  HBBA  CBB  CBP  110.87  3.000
 3EF  HBB   CBB  CBP  110.89  3.000
 3EF  HBBA  CBB  OBJ  109.87  3.000
 3EF  HBB   CBB  OBJ  110.10  3.000
 3EF  CBP   CBB  OBJ  106.99  3.000
 3EF  CBM   OBJ  CBB  116.97  3.000
 3EF  NBI   CBM  OBJ  110.21  3.000
 3EF  OBJ   CBM  OAB  124.45  3.000
 3EF  NBI   CBM  OAB  125.33  3.000
 3EF  CBB   CBP  CAR  120.21  3.000
 3EF  CBB   CBP  CAQ  120.72  3.000
 3EF  CAR   CBP  CAQ  119.06  3.000
 3EF  CBF   PBY  CBX  108.82  3.000
 3EF  CBX   PBY  OAG  103.65  3.000
 3EF  CBF   PBY  OAG  101.37  3.000
 3EF  CBX   PBY  OAD  112.05  3.000
 3EF  CBF   PBY  OAD  114.65  3.000
 3EF  OAG   PBY  OAD  115.24  3.000
 3EF  HOAG  OAG  PBY  113.14  3.000
 3EF  HBX   CBX  CBE  109.61  3.000
 3EF  HBX   CBX  NBI  108.28  3.000
 3EF  CBE   CBX  NBI  112.01  3.000
 3EF  HBX   CBX  PBY  107.51  3.000
 3EF  NBI   CBX  PBY  106.67  3.000
 3EF  CBE   CBX  PBY  112.56  3.000
 3EF  HNBI  NBI  CBX  117.02  3.000
 3EF  HNBI  NBI  CBM  117.46  3.000
 3EF  CBX   NBI  CBM  122.35  3.000
 3EF  HBEA  CBE  HBE  106.48  3.000
 3EF  HBEA  CBE  CBQ  110.46  3.000
 3EF  HBE   CBE  CBQ  110.55  3.000
 3EF  HBEA  CBE  CBX  109.34  3.000
 3EF  HBE   CBE  CBX  109.26  3.000
 3EF  CBQ   CBE  CBX  110.65  3.000
 3EF  CAT   CBQ  CAS  118.64  3.000
 3EF  CAT   CBQ  CBE  120.82  3.000
 3EF  CAS   CBQ  CBE  120.47  3.000
 3EF  HAS   CAS  CAM  119.60  3.000
 3EF  HAS   CAS  CBQ  119.61  3.000
 3EF  CAM   CAS  CBQ  120.78  3.000
 3EF  HAM   CAM  CAI  120.07  3.000
 3EF  HAM   CAM  CAS  119.82  3.000
 3EF  CAI   CAM  CAS  120.11  3.000
 3EF  HAI   CAI  CAN  120.23  3.000
 3EF  HAI   CAI  CAM  120.17  3.000
 3EF  CAN   CAI  CAM  119.60  3.000
 3EF  HAN   CAN  CAT  119.78  3.000
 3EF  HAN   CAN  CAI  120.13  3.000
 3EF  CAT   CAN  CAI  120.09  3.000
 3EF  HAT   CAT  CAN  119.62  3.000
 3EF  HAT   CAT  CBQ  119.60  3.000
 3EF  CAN   CAT  CBQ  120.78  3.000
 3EF  HAJ   CAJ  CAP  120.18  3.000
 3EF  HAJ   CAJ  CAO  120.18  3.000
 3EF  CAP   CAJ  CAO  119.64  3.000
 3EF  HAO   CAO  CAU  119.65  3.000
 3EF  HAO   CAO  CAJ  120.05  3.000
 3EF  CAU   CAO  CAJ  120.31  3.000
 3EF  HAP   CAP  CAV  119.66  3.000
 3EF  HAP   CAP  CAJ  120.21  3.000
 3EF  CAV   CAP  CAJ  120.13  3.000
 3EF  HAU   CAU  CBT  119.86  3.000
 3EF  HAU   CAU  CAO  119.76  3.000
 3EF  CBT   CAU  CAO  120.38  3.000
 3EF  HAV   CAV  CBT  120.32  3.000
 3EF  HAV   CAV  CAP  119.14  3.000
 3EF  CBT   CAV  CAP  120.54  3.000
 3EF  HBAA  CBA  CBU  128.98  3.000
 3EF  HBAA  CBA  CBS  127.03  3.000
 3EF  CBU   CBA  CBS  103.96  3.000
 3EF  HBCA  CBC  HBC  106.82  3.000
 3EF  HBCA  CBC  CBV  108.47  3.000
 3EF  HBC   CBC  CBV  109.98  3.000
 3EF  HBCA  CBC  CBS  109.79  3.000
 3EF  HBC   CBC  CBS  108.16  3.000
 3EF  CBV   CBC  CBS  113.42  3.000
 3EF  CBU   NBG  OBK  106.44  3.000
 3EF  CBS   OBK  NBG  109.87  3.000
 3EF  N     CBN  CBV  116.00  3.000
 3EF  CBV   CBN  OAC  121.43  3.000
 3EF  N     CBN  OAC  122.55  3.000
 3EF  OBK   CBS  CBC  117.91  3.000
 3EF  OBK   CBS  CBA  109.09  3.000
 3EF  CBC   CBS  CBA  132.99  3.000
 3EF  CBU   CBT  CAV  120.17  3.000
 3EF  CBU   CBT  CAU  120.83  3.000
 3EF  CAV   CBT  CAU  119.00  3.000
 3EF  CBT   CBU  NBG  121.19  3.000
 3EF  CBT   CBU  CBA  128.17  3.000
 3EF  NBG   CBU  CBA  110.64  3.000
 3EF  HBV   CBV  CBN  110.11  3.000
 3EF  HBV   CBV  CBF  108.97  3.000
 3EF  CBN   CBV  CBF  110.38  3.000
 3EF  HBV   CBV  CBC  108.50  3.000
 3EF  CBN   CBV  CBC  109.86  3.000
 3EF  CBF   CBV  CBC  108.98  3.000
 3EF  HN    N    CA   118.37  3.000
 3EF  HN    N    CBN  119.60  3.000
 3EF  CA    N    CBN  122.03  3.000
 3EF  HA    CA   CB   107.02  3.000
 3EF  HA    CA   C    105.75  3.000
 3EF  CB    CA   C    110.12  3.000
 3EF  HA    CA   N    109.04  3.000
 3EF  CB    CA   N    110.40  3.000
 3EF  C     CA   N    114.17  3.000
 3EF  OXT   C    O    124.14  3.000
 3EF  OXT   C    CA   113.90  3.000
 3EF  O     C    CA   121.94  3.000
 3EF  HBA   CB   HB   106.46  3.000
 3EF  HBA   CB   CG   109.98  3.000
 3EF  HB    CB   CG   111.05  3.000
 3EF  HBA   CB   CA   107.18  3.000
 3EF  HB    CB   CA   107.96  3.000
 3EF  CG    CB   CA   113.87  3.000
 3EF  CD2   CG   CD1  117.71  3.000
 3EF  CD2   CG   CB   120.79  3.000
 3EF  CD1   CG   CB   121.49  3.000
 3EF  HD1   CD1  CE1  118.54  3.000
 3EF  HD1   CD1  CG   119.96  3.000
 3EF  CE1   CD1  CG   121.49  3.000
 3EF  HD2   CD2  CE2  118.75  3.000
 3EF  HD2   CD2  CG   119.69  3.000
 3EF  CE2   CD2  CG   121.56  3.000
 3EF  HE1   CE1  CZ   119.75  3.000
 3EF  HE1   CE1  CD1  120.30  3.000
 3EF  CZ    CE1  CD1  119.95  3.000
 3EF  HE2   CE2  CZ   120.43  3.000
 3EF  HE2   CE2  CD2  119.75  3.000
 3EF  CZ    CE2  CD2  119.82  3.000
 3EF  OH    CZ   CE2  122.71  3.000
 3EF  CE2   CZ   CE1  119.45  3.000
 3EF  OH    CZ   CE1  117.83  3.000
 3EF  HOH   OH   CZ   110.35  3.000
 3EF  HOXT  OXT  C    110.01  3.000
 3EF  HBFA  CBF  HBF  106.54  3.000
 3EF  HBFA  CBF  CBV  110.06  3.000
 3EF  HBF   CBF  CBV  110.07  3.000
 3EF  HBFA  CBF  PBY  108.63  3.000
 3EF  HBF   CBF  PBY  109.13  3.000
 3EF  CBV   CBF  PBY  112.24  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
 3EF  CONST_01  CBP   CAR  CAL  CAH     0.00   0.0  0
 3EF  CONST_02  CBP   CAQ  CAK  CAH     0.00   0.0  0
 3EF  CONST_03  CAR   CAL  CAH  CAK     0.00   0.0  0
 3EF  CONST_04  CAR   CBP  CAQ  CAK     0.00   0.0  0
 3EF  CONST_05  CAQ   CAK  CAH  CAL     0.00   0.0  0
 3EF  CONST_06  CAQ   CBP  CAR  CAL     0.00   0.0  0
 3EF  CONST_07  CAI   CAM  CAS  CBQ     0.00   0.0  0
 3EF  CONST_08  CAI   CAN  CAT  CBQ     0.00   0.0  0
 3EF  CONST_09  CAN   CAI  CAM  CAS     0.00   0.0  0
 3EF  CONST_10  CAN   CAT  CBQ  CAS     0.00   0.0  0
 3EF  CONST_11  CAT   CAN  CAI  CAM     0.00   0.0  0
 3EF  CONST_12  CAT   CBQ  CAS  CAM     0.00   0.0  0
 3EF  CONST_13  CBT   CAU  CAO  CAJ     0.00   0.0  0
 3EF  CONST_14  CBT   CAV  CAP  CAJ     0.00   0.0  0
 3EF  CONST_15  CAV   CAP  CAJ  CAO     0.00   0.0  0
 3EF  CONST_16  CAV   CBT  CAU  CAO     0.00   0.0  0
 3EF  CONST_17  CBU   CBT  CAU  CAO   180.00   0.0  0
 3EF  CONST_18  CAU   CAO  CAJ  CAP     0.00   0.0  0
 3EF  CONST_19  CAU   CBT  CAV  CAP     0.00   0.0  0
 3EF  CONST_20  CBU   CBT  CAV  CAP   180.00   0.0  0
 3EF  CONST_21  CBA   CBU  CBT  CAU   180.00   0.0  0
 3EF  CONST_22  NBG   CBU  CBT  CAU     0.00   0.0  0
 3EF  CONST_23  CBA   CBU  CBT  CAV     0.00   0.0  0
 3EF  CONST_24  NBG   CBU  CBT  CAV   180.00   0.0  0
 3EF  CONST_25  OBK   NBG  CBU  CBA     0.00   0.0  0
 3EF  CONST_26  NBG   OBK  CBS  CBA     0.00   0.0  0
 3EF  CONST_27  CBS   CBA  CBU  NBG     0.00   0.0  0
 3EF  CONST_28  CBT   CBU  NBG  OBK   180.00   0.0  0
 3EF  CONST_29  CBU   CBA  CBS  OBK     0.00   0.0  0
 3EF  CONST_30  CBT   CBU  CBA  CBS   180.00   0.0  0
 3EF  CONST_31  CBU   NBG  OBK  CBS     0.00   0.0  0
 3EF  CONST_32  CZ    CE1  CD1  CG      0.00   0.0  0
 3EF  CONST_33  CZ    CE2  CD2  CG      0.00   0.0  0
 3EF  CONST_34  CE2   CD2  CG   CD1     0.00   0.0  0
 3EF  CONST_35  CE2   CZ   CE1  CD1     0.00   0.0  0
 3EF  CONST_36  CE1   CD1  CG   CD2     0.00   0.0  0
 3EF  CONST_37  CE1   CZ   CE2  CD2     0.00   0.0  0
 3EF  CONST_38  CBB   CBP  CAQ  CAK   180.00   0.0  0
 3EF  CONST_39  CBB   CBP  CAR  CAL   180.00   0.0  0
 3EF  CONST_40  CAM   CAS  CBQ  CBE   180.00   0.0  0
 3EF  CONST_41  CAN   CAT  CBQ  CBE   180.00   0.0  0
 3EF  CONST_42  CBU   CBA  CBS  CBC   180.00   0.0  0
 3EF  CONST_43  NBG   OBK  CBS  CBC   180.00   0.0  0
 3EF  CONST_44  CE1   CD1  CG   CB    180.00   0.0  0
 3EF  CONST_45  CE2   CD2  CG   CB    180.00   0.0  0
 3EF  CONST_46  OH    CZ   CE1  CD1   180.00   0.0  0
 3EF  CONST_47  OH    CZ   CE2  CD2   180.00   0.0  0
 3EF  CONST_48  HAR   CAR  CAL  CAH   180.00   0.0  0
 3EF  CONST_49  HAQ   CAQ  CAK  CAH   180.00   0.0  0
 3EF  CONST_50  HAL   CAL  CAH  CAK   180.00   0.0  0
 3EF  CONST_51  HAK   CAK  CAH  CAL   180.00   0.0  0
 3EF  CONST_52  HAH   CAH  CAK  CAQ   180.00   0.0  0
 3EF  CONST_53  HAM   CAM  CAS  CBQ   180.00   0.0  0
 3EF  CONST_54  HAN   CAN  CAT  CBQ   180.00   0.0  0
 3EF  CONST_55  HAI   CAI  CAM  CAS   180.00   0.0  0
 3EF  CONST_56  HAT   CAT  CBQ  CAS   180.00   0.0  0
 3EF  CONST_57  HAS   CAS  CAM  CAI   180.00   0.0  0
 3EF  CONST_58  HAU   CAU  CAO  CAJ   180.00   0.0  0
 3EF  CONST_59  HAV   CAV  CAP  CAJ   180.00   0.0  0
 3EF  CONST_60  HAP   CAP  CAJ  CAO   180.00   0.0  0
 3EF  CONST_61  HAO   CAO  CAJ  CAP   180.00   0.0  0
 3EF  CONST_62  HAJ   CAJ  CAO  CAU   180.00   0.0  0
 3EF  CONST_63  HBAA  CBA  CBU  NBG   180.00   0.0  0
 3EF  CONST_64  HE1   CE1  CD1  CG    180.00   0.0  0
 3EF  CONST_65  HE2   CE2  CD2  CG    180.00   0.0  0
 3EF  CONST_66  HD2   CD2  CG   CD1   180.00   0.0  0
 3EF  CONST_67  HD1   CD1  CG   CD2   180.00   0.0  0
 3EF  CONST_68  CA    N    CBN  OAC     0.00   0.0  0
 3EF  CONST_69  CA    N    CBN  CBV   180.00   0.0  0
 3EF  CONST_70  HN    N    CBN  OAC   180.00   0.0  0
 3EF  CONST_71  HOXT  OXT  C    CA    180.00   0.0  0
 3EF  Var_01    OBJ   CBB  CBP  CAQ   103.79  30.0  3
 3EF  Var_02    CAS   CBQ  CBE  CBX   -86.41  30.0  2
 3EF  Var_03    CBV   CBC  CBS  CBA  -120.59  30.0  2
 3EF  Var_04    CD1   CG   CB   CA     80.73  30.0  2
 3EF  Var_05    CBP   CBB  OBJ  CBM   177.36  30.0  3
 3EF  Var_06    CBX   NBI  CBM  OAB    14.08  30.0  1
 3EF  Var_07    NBI   CBM  OBJ  CBB  -178.24  30.0  2
 3EF  Var_08    CBV   CBF  PBY  OAD    12.55  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
 3EF  chir_02  CBX  CBE  NBI  PBY  positiv
 3EF  chir_03  CBV  CBC  CBF  CBN  positiv
 3EF  chir_04  CA   N    CB   C    negativ
 3EF  chir_05  PBY  OAG  CBF  CBX  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
 3EF  plan-1  CBA   0.020
 3EF  plan-1  CBC   0.020
 3EF  plan-1  NBG   0.020
 3EF  plan-1  OBK   0.020
 3EF  plan-1  CBS   0.020
 3EF  plan-1  CBT   0.020
 3EF  plan-1  CBU   0.020
 3EF  plan-1  HBAA  0.020
 3EF  plan-2  OAB   0.020
 3EF  plan-2  OBJ   0.020
 3EF  plan-2  CBM   0.020
 3EF  plan-2  NBI   0.020
 3EF  plan-3  CAH   0.020
 3EF  plan-3  CAK   0.020
 3EF  plan-3  CAL   0.020
 3EF  plan-3  CAQ   0.020
 3EF  plan-3  CAR   0.020
 3EF  plan-3  CBB   0.020
 3EF  plan-3  CBP   0.020
 3EF  plan-3  HAH   0.020
 3EF  plan-3  HAK   0.020
 3EF  plan-3  HAL   0.020
 3EF  plan-3  HAQ   0.020
 3EF  plan-3  HAR   0.020
 3EF  plan-4  CBE   0.020
 3EF  plan-4  CBQ   0.020
 3EF  plan-4  CAS   0.020
 3EF  plan-4  CAM   0.020
 3EF  plan-4  CAI   0.020
 3EF  plan-4  CAN   0.020
 3EF  plan-4  CAT   0.020
 3EF  plan-4  HAS   0.020
 3EF  plan-4  HAM   0.020
 3EF  plan-4  HAI   0.020
 3EF  plan-4  HAN   0.020
 3EF  plan-4  HAT   0.020
 3EF  plan-5  CAJ   0.020
 3EF  plan-5  CAO   0.020
 3EF  plan-5  CAP   0.020
 3EF  plan-5  CAU   0.020
 3EF  plan-5  CAV   0.020
 3EF  plan-5  CBT   0.020
 3EF  plan-5  CBU   0.020
 3EF  plan-5  HAO   0.020
 3EF  plan-5  HAP   0.020
 3EF  plan-5  HAU   0.020
 3EF  plan-5  HAV   0.020
 3EF  plan-5  HAJ   0.020
 3EF  plan-6  CB    0.020
 3EF  plan-6  CG    0.020
 3EF  plan-6  CD1   0.020
 3EF  plan-6  CD2   0.020
 3EF  plan-6  CE1   0.020
 3EF  plan-6  CE2   0.020
 3EF  plan-6  CZ    0.020
 3EF  plan-6  OH    0.020
 3EF  plan-6  HD1   0.020
 3EF  plan-6  HD2   0.020
 3EF  plan-6  HE1   0.020
 3EF  plan-6  HE2   0.020
 3EF  plan-7  CBN   0.020
 3EF  plan-7  CBV   0.020
 3EF  plan-7  N     0.020
 3EF  plan-7  CA    0.020
 3EF  plan-7  HN    0.020
 3EF  plan-7  OAC   0.020
 3EF  plan-8  CA    0.020
 3EF  plan-8  C     0.020
 3EF  plan-8  O     0.020
 3EF  plan-8  OXT   0.020
 3EF  plan-8  HOXT  0.020

