# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 16:32:02 2020
#   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  87  51  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.516   5.5677  -0.2954  -2.0721
 3EF  CAH   C  CR16   0  -0.263   9.6389   2.8838   2.4933
 3EF  CAK   C  CR16   0  -0.243   8.7245   3.6148   1.7436
 3EF  CAL   C  CR16   0  -0.241   9.8457   1.5410   2.2099
 3EF  CAQ   C  CR16   0  -0.284   8.0218   3.0034   0.7158
 3EF  CAR   C  CR16   0  -0.299   9.1368   0.9314   1.1823
 3EF  CBB   C  CH2    0  -0.233   7.4425   0.9926  -0.6697
 3EF  OBJ   O  O2     0  -0.485   6.1357   0.7368  -0.1518
 3EF  CBM   C  C      0   0.767   5.2878   0.0687  -0.9489
 3EF  CBP   C  CR6    0   0.077   8.2223   1.6559   0.4252
 3EF  OAD   O  O      0  -0.812   1.2991   0.2494   0.8431
 3EF  PBY   P  P      0   1.196   1.4682  -0.0131  -0.6410
 3EF  OAG   O  OP    -1  -0.797   1.5077   1.1621  -1.5972
 3EF  CBX   C  CH1    0  -0.321   3.0575  -0.9617  -0.8438
 3EF  NBI   N  NH1    0  -0.657   4.1046  -0.1052  -0.3357
 3EF  CBE   C  CH2    0  -0.536   3.0709  -2.3208  -0.1253
 3EF  CBQ   C  CR6    0   0.153   4.4082  -2.9947  -0.2349
 3EF  CAS   C  CR16   0  -0.308   5.3956  -2.7910   0.7261
 3EF  CAM   C  CR16   0  -0.237   6.6557  -3.3575   0.5844
 3EF  CAI   C  CR16   0  -0.274   6.9448  -4.1470  -0.5202
 3EF  CAN   C  CR16   0  -0.242   5.9650  -4.3649  -1.4811
 3EF  CAT   C  CR16   0  -0.298   4.7108  -3.7896  -1.3381
 3EF  CAJ   C  CR16   0  -0.259  -6.8469   4.9756   1.1568
 3EF  CAO   C  CR16   0  -0.236  -7.2509   4.5758  -0.1116
 3EF  CAP   C  CR16   0  -0.235  -5.6057   4.5839   1.6384
 3EF  CAU   C  CR16   0  -0.288  -6.4216   3.7885  -0.8934
 3EF  CAV   C  CR16   0  -0.319  -4.7723   3.7981   0.8562
 3EF  CBA   C  CR15   0  -0.584  -3.1003   1.8855  -0.8201
 3EF  CBC   C  CH2    0  -0.560  -1.5473   0.3222  -2.2039
 3EF  NBG   N  N      0  -0.187  -4.5582   2.2793  -2.4755
 3EF  OBK   O  O      0  -0.327  -3.5732   1.4498  -2.9100
 3EF  CBN   C  C      0   0.599  -2.2770  -1.7570  -1.0360
 3EF  CBS   C  CR5    0   0.484  -2.7086   1.2045  -1.9273
 3EF  CBT   C  CR6    0   0.054  -5.1709   3.3920  -0.4166
 3EF  CBU   C  CR5    0   0.264  -4.2906   2.5431  -1.2247
 3EF  CBV   C  CH1    0  -0.419  -1.2292  -0.6487  -1.0474
 3EF  N     N  NH1    0  -0.635  -3.4364  -1.4336  -0.4465
 3EF  CA    C  CH1    0  -0.149  -4.6230  -2.2368  -0.6052
 3EF  C     C  C      0   0.406  -4.9986  -2.4642  -2.0933
 3EF  O     O  O      0  -0.581  -4.6116  -1.6172  -2.9131
 3EF  CB    C  CH2    0  -0.559  -5.8035  -1.5373   0.0815
 3EF  CG    C  CR6    0   0.116  -5.5305  -1.1324   1.5041
 3EF  CD1   C  CR16   0  -0.292  -5.3641  -2.0842   2.5102
 3EF  CD2   C  CR16   0  -0.309  -5.4083   0.2058   1.8602
 3EF  CE1   C  CR16   0  -0.322  -5.0844  -1.7181   3.8153
 3EF  CE2   C  CR16   0  -0.371  -5.1255   0.5940   3.1638
 3EF  CZ    C  CR6    0   0.338  -4.9593  -0.3699   4.1512
 3EF  OH    O  OH1    0  -0.635  -4.6807  -0.0637   5.4357
 3EF  OXT   O  OC    -1  -0.620  -5.7157  -3.4631  -2.3064
 3EF  HAH   H  HCR6   0   0.258  10.1891   3.3621   3.2933
 3EF  HAK   H  HCR6   0   0.258   8.5615   4.6628   1.9590
 3EF  HAL   H  HCR6   0   0.258  10.5580   0.9657   2.7868
 3EF  HAQ   H  HCR6   0   0.255   7.3149   3.5810   0.1318
 3EF  HAR   H  HCR6   0   0.252   9.3023  -0.1172   0.9643
 3EF  HBB   H  HCH2   0   0.242   7.9223   0.0593  -0.9714
 3EF  HBBA  H  HCH2   0   0.242   7.3801   1.6401  -1.5478
 3EF  HBX   H  HCH1   0   0.263   3.2373  -1.1176  -1.9088
 3EF  HNBI  H  HNH1   0   0.386   4.0033   0.2238   0.6128
 3EF  HBE   H  HCH2   0   0.244   2.8036  -2.1688   0.9240
 3EF  HBEA  H  HCH2   0   0.253   2.2995  -2.9596  -0.5597
 3EF  HAS   H  HCR6   0   0.241   5.1755  -2.1836   1.5961
 3EF  HAM   H  HCR6   0   0.247   7.4118  -3.1849   1.3400
 3EF  HAI   H  HCR6   0   0.249   7.9248  -4.5939  -0.6296
 3EF  HAN   H  HCR6   0   0.248   6.1788  -4.9843  -2.3432
 3EF  HAT   H  HCR6   0   0.240   3.9540  -3.9576  -2.0965
 3EF  HAP   H  HCR6   0   0.264  -5.2830   4.8907   2.6245
 3EF  HAU   H  HCR6   0   0.259  -6.7494   3.4739  -1.8754
 3EF  HAV   H  HCR6   0   0.259  -3.8048   3.5065   1.2456
 3EF  HBAA  H  HCR5   0   0.290  -2.6176   1.9077   0.1425
 3EF  HBC   H  HCH2   0   0.271  -1.7198  -0.2406  -3.1235
 3EF  HBCA  H  HCH2   0   0.300  -0.6665   0.9469  -2.3713
 3EF  HBV   H  HCH1   0   0.263  -1.2922  -0.0999  -0.1006
 3EF  HN    H  HNH1   0   0.393  -3.5465  -0.4893  -0.1145
 3EF  HA    H  HCH1   0   0.228  -4.4659  -3.2085  -0.1269
 3EF  HB    H  HCH2   0   0.246  -6.0759  -0.6502  -0.4991
 3EF  HBA   H  HCH2   0   0.261  -6.6584  -2.2146   0.0367
 3EF  HD1   H  HCR6   0   0.249  -5.4560  -3.1379   2.2722
 3EF  HD2   H  HCR6   0   0.249  -5.5382   0.9761   1.1077
 3EF  HE1   H  HCR6   0   0.261  -4.9628  -2.4746   4.5808
 3EF  HE2   H  HCR6   0   0.262  -5.0341   1.6482   3.4028
 3EF  HOH   H  HOH1   0   0.473  -4.6193   0.8916   5.5461
 3EF  HAJ   H  HCR6   0   0.263  -7.4977   5.5890   1.7659
 3EF  CBF   C  CH2    0  -0.717   0.1827  -1.2189  -1.1711
 3EF  OAC   O  O      0  -0.500  -2.0744  -2.8546  -1.5356
 3EF  HAO   H  HCR6   0   0.262  -8.2188   4.8758  -0.4913
 3EF  HBF   H  HCH2   0   0.246   0.3769  -1.5528  -2.1940
 3EF  HBFA  H  HCH2   0   0.258   0.2649  -2.1004  -0.5323

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     deloc     1.241  0.020  1.241
 3EF  C    CA    single    1.552  0.020  1.552
 3EF  C    OXT   deloc     1.248  0.020  1.248
 3EF  CA   N     single    1.442  0.020  1.442
 3EF  N    CBN   single    1.340  0.020  1.340
 3EF  N    HN    single    0.860  0.020  1.020
 3EF  CB   CA    single    1.534  0.020  1.534
 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  1.395  0.020  1.395
 3EF  CG   CD2   aromatic  1.390  0.020  1.390
 3EF  OH   CZ    single    1.350  0.020  1.350
 3EF  OH   HOH   single    0.850  0.020  0.980
 3EF  CE1  CZ    aromatic  1.395  0.020  1.395
 3EF  CZ   CE2   aromatic  1.390  0.020  1.390
 3EF  CBM  OAB   double    1.214  0.020  1.214
 3EF  CBN  OAC   double    1.223  0.020  1.223
 3EF  OAD  PBY   deloc     1.517  0.020  1.517
 3EF  PBY  OAG   deloc     1.516  0.020  1.516
 3EF  CAL  CAH   aromatic  1.388  0.020  1.388
 3EF  CAH  CAK   aromatic  1.390  0.020  1.390
 3EF  CAH  HAH   single    0.930  0.020  1.080
 3EF  CAN  CAI   aromatic  1.389  0.020  1.389
 3EF  CAM  CAI   aromatic  1.388  0.020  1.388
 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  1.387  0.020  1.387
 3EF  CAK  HAK   single    0.930  0.020  1.080
 3EF  CAR  CAL   aromatic  1.389  0.020  1.389
 3EF  CAL  HAL   single    0.930  0.020  1.080
 3EF  CAS  CAM   aromatic  1.389  0.020  1.389
 3EF  CAM  HAM   single    0.930  0.020  1.080
 3EF  CAT  CAN   aromatic  1.387  0.020  1.387
 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  1.387  0.020  1.387
 3EF  CAP  HAP   single    0.930  0.020  1.080
 3EF  CBP  CAQ   aromatic  1.393  0.020  1.393
 3EF  CAQ  HAQ   single    0.930  0.020  1.080
 3EF  CAR  CBP   aromatic  1.391  0.020  1.391
 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  1.419  0.020  1.419
 3EF  CBA  CBS   aromatic  1.358  0.020  1.358
 3EF  CBA  HBAA  single    0.930  0.020  1.080
 3EF  OBJ  CBB   single    1.429  0.020  1.429
 3EF  CBB  CBP   single    1.499  0.020  1.499
 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    1.543  0.020  1.543
 3EF  CBC  HBC   single    0.970  0.020  1.090
 3EF  CBC  HBCA  single    0.970  0.020  1.090
 3EF  CBE  CBX   single    1.537  0.020  1.537
 3EF  CBE  CBQ   single    1.501  0.020  1.501
 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    1.840  0.020  1.840
 3EF  CBF  HBF   single    0.970  0.020  1.090
 3EF  CBF  HBFA  single    0.970  0.020  1.090
 3EF  CBU  NBG   aromatic  1.306  0.020  1.306
 3EF  NBG  OBK   aromatic  1.359  0.020  1.359
 3EF  CBX  NBI   single    1.445  0.020  1.445
 3EF  NBI  CBM   single    1.344  0.020  1.344
 3EF  NBI  HNBI  single    0.860  0.020  1.020
 3EF  CBM  OBJ   single    1.342  0.020  1.342
 3EF  OBK  CBS   aromatic  1.332  0.020  1.332
 3EF  CBN  CBV   single    1.525  0.020  1.525
 3EF  CBT  CBU   single    1.466  0.020  1.466
 3EF  CBV  HBV   single    0.970  0.020  1.090
 3EF  PBY  CBX   single    1.862  0.020  1.862
 3EF  CBX  HBX   single    0.970  0.020  1.090
 3EF  CE1  CD1   aromatic  1.384  0.020  1.384
 3EF  CD1  HD1   single    0.930  0.020  1.080
 3EF  CE2  CD2   aromatic  1.389  0.020  1.389
 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

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  120.18  3.000
 3EF  HAH   CAH  CAK  120.04  3.000
 3EF  CAL   CAH  CAK  119.78  3.000
 3EF  HAK   CAK  CAQ  119.87  3.000
 3EF  HAK   CAK  CAH  120.06  3.000
 3EF  CAQ   CAK  CAH  120.07  3.000
 3EF  HAL   CAL  CAR  119.80  3.000
 3EF  HAL   CAL  CAH  120.23  3.000
 3EF  CAR   CAL  CAH  119.97  3.000
 3EF  HAQ   CAQ  CBP  119.80  3.000
 3EF  HAQ   CAQ  CAK  119.66  3.000
 3EF  CBP   CAQ  CAK  120.53  3.000
 3EF  HAR   CAR  CBP  119.67  3.000
 3EF  HAR   CAR  CAL  119.69  3.000
 3EF  CBP   CAR  CAL  120.64  3.000
 3EF  HBBA  CBB  HBB  108.03  3.000
 3EF  HBBA  CBB  CBP  110.76  3.000
 3EF  HBB   CBB  CBP  110.57  3.000
 3EF  HBBA  CBB  OBJ  110.19  3.000
 3EF  HBB   CBB  OBJ  110.43  3.000
 3EF  CBP   CBB  OBJ  106.87  3.000
 3EF  CBM   OBJ  CBB  116.85  3.000
 3EF  NBI   CBM  OBJ  110.47  3.000
 3EF  OBJ   CBM  OAB  123.61  3.000
 3EF  NBI   CBM  OAB  125.92  3.000
 3EF  CBB   CBP  CAR  120.61  3.000
 3EF  CBB   CBP  CAQ  120.37  3.000
 3EF  CAR   CBP  CAQ  119.01  3.000
 3EF  CBF   PBY  CBX  103.36  3.000
 3EF  CBX   PBY  OAG  107.70  3.000
 3EF  CBF   PBY  OAG  110.15  3.000
 3EF  CBX   PBY  OAD  106.85  3.000
 3EF  CBF   PBY  OAD  108.50  3.000
 3EF  OAG   PBY  OAD  119.09  3.000
 3EF  HBX   CBX  CBE  109.17  3.000
 3EF  HBX   CBX  NBI  107.97  3.000
 3EF  CBE   CBX  NBI  110.69  3.000
 3EF  HBX   CBX  PBY  108.64  3.000
 3EF  NBI   CBX  PBY  106.15  3.000
 3EF  CBE   CBX  PBY  114.01  3.000
 3EF  HNBI  NBI  CBX  116.81  3.000
 3EF  HNBI  NBI  CBM  118.37  3.000
 3EF  CBX   NBI  CBM  123.65  3.000
 3EF  HBEA  CBE  HBE  106.88  3.000
 3EF  HBEA  CBE  CBQ  109.74  3.000
 3EF  HBE   CBE  CBQ  110.50  3.000
 3EF  HBEA  CBE  CBX  108.98  3.000
 3EF  HBE   CBE  CBX  108.87  3.000
 3EF  CBQ   CBE  CBX  111.74  3.000
 3EF  CAT   CBQ  CAS  118.42  3.000
 3EF  CAT   CBQ  CBE  120.49  3.000
 3EF  CAS   CBQ  CBE  121.03  3.000
 3EF  HAS   CAS  CAM  119.66  3.000
 3EF  HAS   CAS  CBQ  119.47  3.000
 3EF  CAM   CAS  CBQ  120.88  3.000
 3EF  HAM   CAM  CAI  120.04  3.000
 3EF  HAM   CAM  CAS  119.83  3.000
 3EF  CAI   CAM  CAS  120.13  3.000
 3EF  HAI   CAI  CAN  120.24  3.000
 3EF  HAI   CAI  CAM  120.24  3.000
 3EF  CAN   CAI  CAM  119.52  3.000
 3EF  HAN   CAN  CAT  119.85  3.000
 3EF  HAN   CAN  CAI  120.07  3.000
 3EF  CAT   CAN  CAI  120.08  3.000
 3EF  HAT   CAT  CAN  119.65  3.000
 3EF  HAT   CAT  CBQ  119.38  3.000
 3EF  CAN   CAT  CBQ  120.97  3.000
 3EF  HAJ   CAJ  CAP  120.17  3.000
 3EF  HAJ   CAJ  CAO  120.13  3.000
 3EF  CAP   CAJ  CAO  119.70  3.000
 3EF  HAO   CAO  CAU  119.68  3.000
 3EF  HAO   CAO  CAJ  120.03  3.000
 3EF  CAU   CAO  CAJ  120.30  3.000
 3EF  HAP   CAP  CAV  119.69  3.000
 3EF  HAP   CAP  CAJ  120.20  3.000
 3EF  CAV   CAP  CAJ  120.11  3.000
 3EF  HAU   CAU  CBT  119.92  3.000
 3EF  HAU   CAU  CAO  119.74  3.000
 3EF  CBT   CAU  CAO  120.34  3.000
 3EF  HAV   CAV  CBT  120.35  3.000
 3EF  HAV   CAV  CAP  119.11  3.000
 3EF  CBT   CAV  CAP  120.53  3.000
 3EF  HBAA  CBA  CBU  128.41  3.000
 3EF  HBAA  CBA  CBS  127.58  3.000
 3EF  CBU   CBA  CBS  104.00  3.000
 3EF  HBCA  CBC  HBC  107.03  3.000
 3EF  HBCA  CBC  CBV  107.96  3.000
 3EF  HBC   CBC  CBV  109.85  3.000
 3EF  HBCA  CBC  CBS  108.62  3.000
 3EF  HBC   CBC  CBS  109.86  3.000
 3EF  CBV   CBC  CBS  113.30  3.000
 3EF  CBU   NBG  OBK  106.32  3.000
 3EF  CBS   OBK  NBG  110.30  3.000
 3EF  N     CBN  CBV  114.98  3.000
 3EF  CBV   CBN  OAC  122.36  3.000
 3EF  N     CBN  OAC  122.66  3.000
 3EF  OBK   CBS  CBC  118.68  3.000
 3EF  OBK   CBS  CBA  108.79  3.000
 3EF  CBC   CBS  CBA  132.52  3.000
 3EF  CBU   CBT  CAV  120.02  3.000
 3EF  CBU   CBT  CAU  120.95  3.000
 3EF  CAV   CBT  CAU  119.03  3.000
 3EF  CBT   CBU  NBG  121.46  3.000
 3EF  CBT   CBU  CBA  127.95  3.000
 3EF  NBG   CBU  CBA  110.57  3.000
 3EF  HBV   CBV  CBN  108.53  3.000
 3EF  HBV   CBV  CBF  108.06  3.000
 3EF  CBN   CBV  CBF  111.37  3.000
 3EF  HBV   CBV  CBC  108.69  3.000
 3EF  CBN   CBV  CBC  108.73  3.000
 3EF  CBF   CBV  CBC  111.39  3.000
 3EF  HN    N    CA   117.95  3.000
 3EF  HN    N    CBN  117.76  3.000
 3EF  CA    N    CBN  121.95  3.000
 3EF  HA    CA   CB   108.64  3.000
 3EF  HA    CA   C    108.89  3.000
 3EF  CB    CA   C    108.05  3.000
 3EF  HA    CA   N    109.17  3.000
 3EF  CB    CA   N    109.27  3.000
 3EF  C     CA   N    112.73  3.000
 3EF  OXT   C    O    127.79  3.000
 3EF  OXT   C    CA   114.85  3.000
 3EF  O     C    CA   117.27  3.000
 3EF  HBA   CB   HB   106.63  3.000
 3EF  HBA   CB   CG   110.37  3.000
 3EF  HB    CB   CG   109.19  3.000
 3EF  HBA   CB   CA   107.53  3.000
 3EF  HB    CB   CA   108.88  3.000
 3EF  CG    CB   CA   113.98  3.000
 3EF  CD2   CG   CD1  117.49  3.000
 3EF  CD2   CG   CB   121.16  3.000
 3EF  CD1   CG   CB   121.34  3.000
 3EF  HD1   CD1  CE1  118.76  3.000
 3EF  HD1   CD1  CG   119.65  3.000
 3EF  CE1   CD1  CG   121.59  3.000
 3EF  HD2   CD2  CE2  118.48  3.000
 3EF  HD2   CD2  CG   119.70  3.000
 3EF  CE2   CD2  CG   121.82  3.000
 3EF  HE1   CE1  CZ   119.65  3.000
 3EF  HE1   CE1  CD1  120.29  3.000
 3EF  CZ    CE1  CD1  120.05  3.000
 3EF  HE2   CE2  CZ   120.49  3.000
 3EF  HE2   CE2  CD2  119.70  3.000
 3EF  CZ    CE2  CD2  119.81  3.000
 3EF  OH    CZ   CE2  122.92  3.000
 3EF  CE2   CZ   CE1  119.24  3.000
 3EF  OH    CZ   CE1  117.84  3.000
 3EF  HOH   OH   CZ   110.32  3.000
 3EF  HBFA  CBF  HBF  106.70  3.000
 3EF  HBFA  CBF  CBV  108.88  3.000
 3EF  HBF   CBF  CBV  110.72  3.000
 3EF  HBFA  CBF  PBY  107.93  3.000
 3EF  HBF   CBF  PBY  110.21  3.000
 3EF  CBV   CBF  PBY  112.19  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  Var_01    OBJ   CBB  CBP  CAQ   -77.35  30.0  2
 3EF  Var_02    CAS   CBQ  CBE  CBX    90.61  30.0  2
 3EF  Var_03    CBV   CBC  CBS  CBA    41.95  30.0  2
 3EF  Var_04    CD1   CG   CB   CA    -68.07  30.0  3
 3EF  Var_05    CBP   CBB  OBJ  CBM  -176.14  30.0  3
 3EF  Var_06    CBX   NBI  CBM  OAB    11.23  30.0  1
 3EF  Var_07    NBI   CBM  OBJ  CBB   179.76  30.0  1
 3EF  Var_08    CBV   CBF  PBY  OAD    65.32  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

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  HAP   0.020
 3EF  plan-5  HAU   0.020
 3EF  plan-5  HAV   0.020
 3EF  plan-5  HAJ   0.020
 3EF  plan-5  HAO   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

