# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 15:48:20 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5
#
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
 3EM  3EM  N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide  ligand  108  57  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3EM
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
 3EM  C4   C  CR15  0  -0.210   -8.3806  -0.2598  -5.4790
 3EM  C6   C  CH2   0  -0.218   -7.7019   1.6214  -2.1530
 3EM  C15  C  CH1   0  -0.081   -1.5503   0.6952   1.5856
 3EM  C21  C  C     0   0.793    2.7362  -1.7651  -0.1650
 3EM  C1   C  CR15  0  -0.031   -9.4180   0.7027  -3.8131
 3EM  C2   C  CR5   0  -0.251   -8.1466   0.9164  -3.3814
 3EM  N11  N  NH1   0  -0.663   -5.8171   0.1569   0.4431
 3EM  C12  C  CH1   0  -0.101   -5.4290   0.2574   1.8336
 3EM  C19  C  CH1   0  -0.197    0.4934  -2.3751   0.6377
 3EM  CF5  C  CH3   0  -0.664   10.3022   2.2268  -4.6712
 3EM  CF4  C  CH2   0  -0.337   10.8498   0.9103  -4.1357
 3EM  CF2  C  CH2   0  -0.333   11.9919   1.2775  -1.9613
 3EM  CF3  C  CH3   0  -0.666   11.8404   2.6813  -1.3875
 3EM  CE2  C  CR6   0   0.428    9.7056   0.4114  -2.0269
 3EM  CE1  C  CR16  0  -0.460    9.6872   0.2829  -0.6259
 3EM  CE3  C  CR16  0  -0.341    8.5041   0.1029  -2.7186
 3EM  CE4  C  CR16  0  -0.326    7.3863  -0.3218  -2.0481
 3EM  CD7  C  CR66  0  -0.059    7.3656  -0.4677  -0.6534
 3EM  CD6  C  CR66  0   0.412    8.5477  -0.1509   0.0201
 3EM  OD5  O  O     0  -0.472    8.6220  -0.2590   1.3681
 3EM  CD4  C  CR6   0   0.556    7.5820  -0.6736   2.1391
 3EM  OD4  O  O     0  -0.446    7.7742  -0.7281   3.3309
 3EM  CD3  C  CR16  0  -0.584    6.3515  -0.9998   1.4646
 3EM  CD2  C  CR6   0   0.200    6.2376  -0.9002   0.1200
 3EM  CD1  C  CH2   0  -0.198    4.9710  -1.2119  -0.6127
 3EM  OD1  O  O2    0  -0.489    3.9878  -1.6340   0.3038
 3EM  O76  O  O     0  -0.510    2.4362  -1.5967  -1.3275
 3EM  N20  N  NH1   0  -0.658    1.9051  -2.1268   0.8247
 3EM  C62  C  CH1   0  -0.231    0.1192  -3.8302   0.9527
 3EM  C68  C  CH3   0  -0.681   -1.3804  -4.0429   0.7767
 3EM  C64  C  CH3   0  -0.659    0.9073  -4.7954   0.0755
 3EM  O61  O  O     0  -0.493   -0.1292  -1.4833   2.7638
 3EM  N58  N  NH1   0  -0.631   -0.9768  -0.4624   0.9263
 3EM  C44  C  CH2   0  -0.520   -0.7903   1.9616   1.1605
 3EM  C45  C  CR6   0   0.141    0.7012   1.8119   1.2673
 3EM  C48  C  CR16  0  -0.287    1.3132   1.6355   2.5073
 3EM  C49  C  CR16  0  -0.242    2.6859   1.4660   2.6047
 3EM  C50  C  CR16  0  -0.256    3.4743   1.4808   1.4606
 3EM  C51  C  CR16  0  -0.251    2.8774   1.6614   0.2221
 3EM  C52  C  CR16  0  -0.314    1.5001   1.8165   0.1284
 3EM  C13  C  CH1   0   0.051   -3.9541  -0.1211   2.0220
 3EM  O41  O  OH1   0  -0.663   -3.7274  -1.4711   1.6754
 3EM  C26  C  CH2   0  -0.520   -6.3617  -0.5881   2.7136
 3EM  C28  C  CR6   0   0.140   -7.7940  -0.1671   2.5500
 3EM  C31  C  CR16  0  -0.314   -8.6346  -0.8177   1.6505
 3EM  C32  C  CR16  0  -0.236   -9.9375  -0.3808   1.4484
 3EM  C33  C  CR16  0  -0.273  -10.4220   0.7135   2.1512
 3EM  C34  C  CR16  0  -0.242   -9.5953   1.3664   3.0575
 3EM  C35  C  CR16  0  -0.296   -8.2928   0.9293   3.2504
 3EM  C10  C  C     0   0.772   -6.4845   1.1352  -0.1981
 3EM  O24  O  O     0  -0.507   -6.6324   2.2728   0.1932
 3EM  O7   O  O2    0  -0.482   -6.9579   0.6895  -1.3721
 3EM  S3   S  S2    0   0.232   -7.0471   0.2482  -4.5240
 3EM  N5   N  N     0  -0.355   -9.5433   0.0413  -4.9994
 3EM  H1   H  HCR5  0   0.306   -8.2258  -0.7963  -6.4049
 3EM  H2   H  HCH2  0   0.262   -7.0875   2.4901  -2.4003
 3EM  H3   H  HCH2  0   0.258   -8.5806   1.9766  -1.6098
 3EM  H4   H  HCH1  0   0.262   -1.4135   0.5467   2.6580
 3EM  H5   H  HCR5  0   0.280  -10.3023   1.0227  -3.2790
 3EM  H6   H  HNH1  0   0.392   -5.8566  -0.7687   0.0424
 3EM  H7   H  HCH1  0   0.267   -5.5348   1.3028   2.1282
 3EM  H8   H  HCH2  0   0.253   -3.3365   1.8635   1.5773
 3EM  H9   H  HCH2  0   0.244   -3.2041   0.7881   0.2056
 3EM  H10  H  HCH1  0   0.266    0.2576  -2.1779  -0.4104
 3EM  H11  H  HCH3  0   0.234   10.8793   3.0743  -4.3019
 3EM  H12  H  HCH3  0   0.236   10.3533   2.2365  -5.7603
 3EM  H13  H  HCH3  0   0.230    9.2611   2.3781  -4.3847
 3EM  H14  H  HCH2  0   0.251   10.3110   0.0695  -4.5751
 3EM  H15  H  HCH2  0   0.259   11.8859   0.7899  -4.4526
 3EM  H16  H  HCH2  0   0.249   12.2519   0.5735  -1.1670
 3EM  H17  H  HCH2  0   0.260   12.8330   1.2584  -2.6533
 3EM  H18  H  HCH3  0   0.233   11.0031   2.7517  -0.6931
 3EM  H19  H  HCH3  0   0.236   12.7447   2.9554  -0.8433
 3EM  H20  H  HCH3  0   0.234   11.6885   3.4181  -2.1759
 3EM  H21  H  HCR6  0   0.283   10.5547   0.5084  -0.0226
 3EM  H22  H  HCR6  0   0.273    8.4394   0.2070  -3.7912
 3EM  H23  H  HCR6  0   0.266    6.4997  -0.5419  -2.6287
 3EM  H24  H  HCR6  0   0.280    5.5329  -1.3191   2.0920
 3EM  H25  H  HCH2  0   0.258    4.6445  -0.3188  -1.1539
 3EM  H26  H  HCH2  0   0.275    5.1633  -1.9878  -1.3613
 3EM  H27  H  HNH1  0   0.400    2.2697  -2.1961   1.7630
 3EM  H28  H  HCH1  0   0.230    0.3774  -4.0234   1.9993
 3EM  H29  H  HCH3  0   0.219   -1.6916  -3.8176  -0.2467
 3EM  H30  H  HCH3  0   0.238   -1.6447  -5.0812   0.9787
 3EM  H31  H  HCH3  0   0.241   -1.9705  -3.4222   1.4511
 3EM  H32  H  HCH3  0   0.233    1.9825  -4.7021   0.2264
 3EM  H33  H  HCH3  0   0.235    0.6342  -5.8257   0.3065
 3EM  H34  H  HCH3  0   0.218    0.6999  -4.6284  -0.9842
 3EM  H35  H  HNH1  0   0.395   -0.9535  -0.4433  -0.0819
 3EM  H36  H  HCH2  0   0.247   -1.0599   2.2137   0.1305
 3EM  H37  H  HCH2  0   0.259   -1.1401   2.7906   1.7818
 3EM  H38  H  HCR6  0   0.242    0.7077   1.6298   3.4065
 3EM  H39  H  HCR6  0   0.248    3.1441   1.3265   3.5758
 3EM  H40  H  HCR6  0   0.247    4.5466   1.3571   1.5377
 3EM  H41  H  HCR6  0   0.251    3.4830   1.6888  -0.6753
 3EM  H42  H  HCR6  0   0.242    1.0430   1.9536  -0.8447
 3EM  H43  H  HCH1  0   0.236   -3.7438  -0.0419   3.0953
 3EM  H44  H  HOH1  0   0.446   -3.4810  -1.5207   0.7469
 3EM  H45  H  HCH2  0   0.253   -6.2450  -1.6439   2.4570
 3EM  H46  H  HCH2  0   0.253   -6.0496  -0.4750   3.7551
 3EM  H47  H  HCR6  0   0.244   -8.2703  -1.6797   1.1037
 3EM  H48  H  HCR6  0   0.250  -10.5744  -0.8975   0.7419
 3EM  H49  H  HCR6  0   0.251  -11.4382   1.0534   1.9976
 3EM  H50  H  HCR6  0   0.251   -9.9663   2.2179   3.6139
 3EM  H51  H  HCR6  0   0.243   -7.6512   1.4469   3.9545
 3EM  C14  C  CH2   0  -0.482   -3.0404   0.8516   1.2876
 3EM  C18  C  C     0   0.592   -0.2471  -1.3969   1.5506
 3EM  NF1  N  NT    0  -0.504   10.8280   0.7954  -2.6868

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
 3EM  NF1  CF4  single    1.454  0.020  1.454
 3EM  NF1  CE2  single    1.357  0.020  1.357
 3EM  NF1  CF2  single    1.454  0.020  1.454
 3EM  CF4  CF5  single    1.523  0.020  1.523
 3EM  CF3  CF2  single    1.524  0.020  1.524
 3EM  CE2  CE3  aromatic  1.420  0.020  1.420
 3EM  CE2  CE1  aromatic  1.407  0.020  1.407
 3EM  CE3  CE4  aromatic  1.371  0.020  1.371
 3EM  CE1  CD6  aromatic  1.380  0.020  1.380
 3EM  CE4  CD7  aromatic  1.402  0.020  1.402
 3EM  CD6  CD7  aromatic  1.397  0.020  1.397
 3EM  CD6  OD5  single    1.354  0.020  1.354
 3EM  CD7  CD2  single    1.435  0.020  1.435
 3EM  OD5  CD4  single    1.359  0.020  1.359
 3EM  CD4  OD4  double    1.208  0.020  1.208
 3EM  CD4  CD3  single    1.441  0.020  1.441
 3EM  CD2  CD3  double    1.353  0.020  1.353
 3EM  CD2  CD1  single    1.496  0.020  1.496
 3EM  CD1  OD1  single    1.409  0.020  1.409
 3EM  C68  C62  single    1.525  0.020  1.525
 3EM  OD1  C21  single    1.343  0.020  1.343
 3EM  C21  O76  double    1.212  0.020  1.212
 3EM  C21  N20  single    1.342  0.020  1.342
 3EM  N20  C19  single    1.446  0.020  1.446
 3EM  C62  C19  single    1.535  0.020  1.535
 3EM  C62  C64  single    1.524  0.020  1.524
 3EM  C19  C18  single    1.529  0.020  1.529
 3EM  C18  O61  double    1.222  0.020  1.222
 3EM  C18  N58  single    1.340  0.020  1.340
 3EM  N58  C15  single    1.450  0.020  1.450
 3EM  C48  C49  aromatic  1.387  0.020  1.387
 3EM  C48  C45  aromatic  1.394  0.020  1.394
 3EM  C15  C44  single    1.537  0.020  1.537
 3EM  C15  C14  single    1.528  0.020  1.528
 3EM  C44  C45  single    1.503  0.020  1.503
 3EM  C26  C12  single    1.536  0.020  1.536
 3EM  C26  C28  single    1.502  0.020  1.502
 3EM  C49  C50  aromatic  1.389  0.020  1.389
 3EM  C13  C14  single    1.523  0.020  1.523
 3EM  C13  C12  single    1.534  0.020  1.534
 3EM  C13  O41  single    1.412  0.020  1.412
 3EM  C45  C52  aromatic  1.391  0.020  1.391
 3EM  C35  C28  aromatic  1.393  0.020  1.393
 3EM  C35  C34  aromatic  1.387  0.020  1.387
 3EM  C12  N11  single    1.447  0.020  1.447
 3EM  C28  C31  aromatic  1.392  0.020  1.392
 3EM  C34  C33  aromatic  1.390  0.020  1.390
 3EM  C50  C51  aromatic  1.387  0.020  1.387
 3EM  C52  C51  aromatic  1.389  0.020  1.389
 3EM  C31  C32  aromatic  1.389  0.020  1.389
 3EM  N11  C10  single    1.347  0.020  1.347
 3EM  C33  C32  aromatic  1.388  0.020  1.388
 3EM  O24  C10  double    1.212  0.020  1.212
 3EM  C10  O7   single    1.342  0.020  1.342
 3EM  O7   C6   single    1.425  0.020  1.425
 3EM  C6   C2   single    1.485  0.020  1.485
 3EM  C2   C1   aromatic  1.360  0.020  1.360
 3EM  C2   S3   aromatic  1.721  0.020  1.721
 3EM  C1   N5   aromatic  1.364  0.020  1.364
 3EM  S3   C4   aromatic  1.717  0.020  1.717
 3EM  N5   C4   aromatic  1.293  0.020  1.293
 3EM  C4   H1   single    0.930  0.020  1.080
 3EM  C6   H2   single    0.970  0.020  1.090
 3EM  C6   H3   single    0.970  0.020  1.090
 3EM  C15  H4   single    0.970  0.020  1.090
 3EM  C1   H5   single    0.930  0.020  1.080
 3EM  N11  H6   single    0.890  0.020  1.040
 3EM  C12  H7   single    0.970  0.020  1.090
 3EM  C14  H8   single    0.970  0.020  1.090
 3EM  C14  H9   single    0.970  0.020  1.090
 3EM  C19  H10  single    0.970  0.020  1.090
 3EM  CF5  H11  single    0.970  0.020  1.090
 3EM  CF5  H12  single    0.970  0.020  1.090
 3EM  CF5  H13  single    0.970  0.020  1.090
 3EM  CF4  H14  single    0.970  0.020  1.090
 3EM  CF4  H15  single    0.970  0.020  1.090
 3EM  CF2  H16  single    0.970  0.020  1.090
 3EM  CF2  H17  single    0.970  0.020  1.090
 3EM  CF3  H18  single    0.970  0.020  1.090
 3EM  CF3  H19  single    0.970  0.020  1.090
 3EM  CF3  H20  single    0.970  0.020  1.090
 3EM  CE1  H21  single    0.930  0.020  1.080
 3EM  CE3  H22  single    0.930  0.020  1.080
 3EM  CE4  H23  single    0.930  0.020  1.080
 3EM  CD3  H24  single    0.930  0.020  1.080
 3EM  CD1  H25  single    0.970  0.020  1.090
 3EM  CD1  H26  single    0.970  0.020  1.090
 3EM  N20  H27  single    0.860  0.020  1.020
 3EM  C62  H28  single    0.970  0.020  1.090
 3EM  C68  H29  single    0.970  0.020  1.090
 3EM  C68  H30  single    0.970  0.020  1.090
 3EM  C68  H31  single    0.970  0.020  1.090
 3EM  C64  H32  single    0.970  0.020  1.090
 3EM  C64  H33  single    0.970  0.020  1.090
 3EM  C64  H34  single    0.970  0.020  1.090
 3EM  N58  H35  single    0.860  0.020  1.020
 3EM  C44  H36  single    0.970  0.020  1.090
 3EM  C44  H37  single    0.970  0.020  1.090
 3EM  C48  H38  single    0.930  0.020  1.080
 3EM  C49  H39  single    0.930  0.020  1.080
 3EM  C50  H40  single    0.930  0.020  1.080
 3EM  C51  H41  single    0.930  0.020  1.080
 3EM  C52  H42  single    0.930  0.020  1.080
 3EM  C13  H43  single    0.970  0.020  1.090
 3EM  O41  H44  single    0.850  0.020  0.980
 3EM  C26  H45  single    0.970  0.020  1.090
 3EM  C26  H46  single    0.970  0.020  1.090
 3EM  C31  H47  single    0.930  0.020  1.080
 3EM  C32  H48  single    0.930  0.020  1.080
 3EM  C33  H49  single    0.930  0.020  1.080
 3EM  C34  H50  single    0.930  0.020  1.080
 3EM  C35  H51  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
 3EM  H1   C4   N5   124.18  3.000
 3EM  H1   C4   S3   120.79  3.000
 3EM  N5   C4   S3   115.03  3.000
 3EM  H3   C6   H2   107.84  3.000
 3EM  H3   C6   O7   111.10  3.000
 3EM  H2   C6   O7   110.51  3.000
 3EM  H3   C6   C2   108.96  3.000
 3EM  H2   C6   C2   111.03  3.000
 3EM  O7   C6   C2   107.41  3.000
 3EM  H4   C15  C44  108.79  3.000
 3EM  H4   C15  N58  106.77  3.000
 3EM  C44  C15  N58  109.66  3.000
 3EM  H4   C15  C14  109.14  3.000
 3EM  C44  C15  C14  110.12  3.000
 3EM  N58  C15  C14  112.25  3.000
 3EM  N20  C21  O76  126.25  3.000
 3EM  N20  C21  OD1  110.24  3.000
 3EM  O76  C21  OD1  123.50  3.000
 3EM  H5   C1   N5   119.85  3.000
 3EM  H5   C1   C2   124.15  3.000
 3EM  N5   C1   C2   116.00  3.000
 3EM  S3   C2   C1   109.00  3.000
 3EM  S3   C2   C6   122.85  3.000
 3EM  C1   C2   C6   128.14  3.000
 3EM  H6   N11  C10  117.23  3.000
 3EM  H6   N11  C12  117.11  3.000
 3EM  C10  N11  C12  122.68  3.000
 3EM  H7   C12  C26  108.28  3.000
 3EM  H7   C12  C13  107.24  3.000
 3EM  C26  C12  C13  112.18  3.000
 3EM  H7   C12  N11  107.46  3.000
 3EM  C13  C12  N11  111.02  3.000
 3EM  C26  C12  N11  110.45  3.000
 3EM  H10  C19  C62  108.39  3.000
 3EM  H10  C19  N20  107.70  3.000
 3EM  C62  C19  N20  111.98  3.000
 3EM  H10  C19  C18  110.66  3.000
 3EM  C62  C19  C18  111.46  3.000
 3EM  N20  C19  C18  106.60  3.000
 3EM  H13  CF5  H12  107.82  3.000
 3EM  H13  CF5  H11  107.98  3.000
 3EM  H12  CF5  H11  107.86  3.000
 3EM  H13  CF5  CF4  111.77  3.000
 3EM  H12  CF5  CF4  109.99  3.000
 3EM  H11  CF5  CF4  111.26  3.000
 3EM  H15  CF4  H14  105.50  3.000
 3EM  H15  CF4  NF1  107.17  3.000
 3EM  H14  CF4  NF1  109.46  3.000
 3EM  H15  CF4  CF5  109.57  3.000
 3EM  H14  CF4  CF5  110.31  3.000
 3EM  NF1  CF4  CF5  114.41  3.000
 3EM  H17  CF2  H16  105.47  3.000
 3EM  H17  CF2  CF3  109.39  3.000
 3EM  H16  CF2  CF3  110.08  3.000
 3EM  H17  CF2  NF1  107.17  3.000
 3EM  H16  CF2  NF1  109.86  3.000
 3EM  CF3  CF2  NF1  114.44  3.000
 3EM  H20  CF3  H19  107.86  3.000
 3EM  H20  CF3  H18  108.06  3.000
 3EM  H19  CF3  H18  107.63  3.000
 3EM  H20  CF3  CF2  111.36  3.000
 3EM  H19  CF3  CF2  109.69  3.000
 3EM  H18  CF3  CF2  112.06  3.000
 3EM  CE3  CE2  CE1  117.00  3.000
 3EM  CE1  CE2  NF1  121.38  3.000
 3EM  CE3  CE2  NF1  121.61  3.000
 3EM  H21  CE1  CD6  117.86  3.000
 3EM  H21  CE1  CE2  121.76  3.000
 3EM  CD6  CE1  CE2  120.37  3.000
 3EM  H22  CE3  CE4  117.83  3.000
 3EM  H22  CE3  CE2  120.90  3.000
 3EM  CE4  CE3  CE2  121.26  3.000
 3EM  H23  CE4  CD7  120.02  3.000
 3EM  H23  CE4  CE3  117.94  3.000
 3EM  CD7  CE4  CE3  122.04  3.000
 3EM  CD2  CD7  CD6  118.29  3.000
 3EM  CD2  CD7  CE4  125.39  3.000
 3EM  CD6  CD7  CE4  116.32  3.000
 3EM  OD5  CD6  CD7  120.54  3.000
 3EM  OD5  CD6  CE1  116.47  3.000
 3EM  CD7  CD6  CE1  122.99  3.000
 3EM  CD4  OD5  CD6  123.15  3.000
 3EM  CD3  CD4  OD4  125.97  3.000
 3EM  CD3  CD4  OD5  117.19  3.000
 3EM  OD4  CD4  OD5  116.84  3.000
 3EM  H24  CD3  CD2  122.37  3.000
 3EM  H24  CD3  CD4  116.26  3.000
 3EM  CD2  CD3  CD4  121.36  3.000
 3EM  CD1  CD2  CD3  122.86  3.000
 3EM  CD1  CD2  CD7  117.68  3.000
 3EM  CD3  CD2  CD7  119.46  3.000
 3EM  H26  CD1  H25  107.01  3.000
 3EM  H26  CD1  OD1  110.79  3.000
 3EM  H25  CD1  OD1  110.99  3.000
 3EM  H26  CD1  CD2  109.50  3.000
 3EM  H25  CD1  CD2  108.95  3.000
 3EM  OD1  CD1  CD2  109.55  3.000
 3EM  CD1  OD1  C21  116.90  3.000
 3EM  H27  N20  C19  117.48  3.000
 3EM  H27  N20  C21  118.72  3.000
 3EM  C19  N20  C21  123.76  3.000
 3EM  H28  C62  C64  108.45  3.000
 3EM  H28  C62  C68  108.51  3.000
 3EM  C64  C62  C68  110.72  3.000
 3EM  H28  C62  C19  107.81  3.000
 3EM  C64  C62  C19  110.87  3.000
 3EM  C68  C62  C19  110.38  3.000
 3EM  H31  C68  H30  107.25  3.000
 3EM  H31  C68  H29  107.92  3.000
 3EM  H30  C68  H29  107.50  3.000
 3EM  H31  C68  C62  112.43  3.000
 3EM  H30  C68  C62  110.48  3.000
 3EM  H29  C68  C62  111.05  3.000
 3EM  H34  C64  H33  107.60  3.000
 3EM  H34  C64  H32  107.97  3.000
 3EM  H33  C64  H32  107.38  3.000
 3EM  H34  C64  C62  111.30  3.000
 3EM  H33  C64  C62  110.30  3.000
 3EM  H32  C64  C62  112.10  3.000
 3EM  H35  N58  C18  117.79  3.000
 3EM  H35  N58  C15  116.65  3.000
 3EM  C18  N58  C15  124.07  3.000
 3EM  H37  C44  H36  106.35  3.000
 3EM  H37  C44  C45  110.65  3.000
 3EM  H36  C44  C45  109.54  3.000
 3EM  H37  C44  C15  108.02  3.000
 3EM  H36  C44  C15  109.17  3.000
 3EM  C45  C44  C15  112.89  3.000
 3EM  C52  C45  C48  118.46  3.000
 3EM  C52  C45  C44  120.76  3.000
 3EM  C48  C45  C44  120.77  3.000
 3EM  H38  C48  C49  119.60  3.000
 3EM  H38  C48  C45  119.56  3.000
 3EM  C49  C48  C45  120.84  3.000
 3EM  H39  C49  C50  119.98  3.000
 3EM  H39  C49  C48  119.85  3.000
 3EM  C50  C49  C48  120.17  3.000
 3EM  H40  C50  C51  120.33  3.000
 3EM  H40  C50  C49  120.16  3.000
 3EM  C51  C50  C49  119.51  3.000
 3EM  H41  C51  C52  119.72  3.000
 3EM  H41  C51  C50  120.18  3.000
 3EM  C52  C51  C50  120.10  3.000
 3EM  H42  C52  C51  119.52  3.000
 3EM  H42  C52  C45  119.56  3.000
 3EM  C51  C52  C45  120.92  3.000
 3EM  H43  C13  O41  106.17  3.000
 3EM  H43  C13  C14  108.10  3.000
 3EM  O41  C13  C14  113.31  3.000
 3EM  H43  C13  C12  106.66  3.000
 3EM  O41  C13  C12  111.10  3.000
 3EM  C14  C13  C12  111.09  3.000
 3EM  H44  O41  C13  109.11  3.000
 3EM  H46  C26  H45  107.05  3.000
 3EM  H46  C26  C28  110.31  3.000
 3EM  H45  C26  C28  110.31  3.000
 3EM  H46  C26  C12  108.39  3.000
 3EM  H45  C26  C12  109.42  3.000
 3EM  C28  C26  C12  111.25  3.000
 3EM  C35  C28  C31  118.44  3.000
 3EM  C31  C28  C26  121.00  3.000
 3EM  C35  C28  C26  120.48  3.000
 3EM  H47  C31  C32  119.47  3.000
 3EM  H47  C31  C28  119.64  3.000
 3EM  C32  C31  C28  120.89  3.000
 3EM  H48  C32  C33  120.10  3.000
 3EM  H48  C32  C31  119.79  3.000
 3EM  C33  C32  C31  120.11  3.000
 3EM  H49  C33  C34  120.23  3.000
 3EM  H49  C33  C32  120.23  3.000
 3EM  C34  C33  C32  119.54  3.000
 3EM  H50  C34  C35  119.87  3.000
 3EM  H50  C34  C33  120.05  3.000
 3EM  C35  C34  C33  120.08  3.000
 3EM  H51  C35  C34  119.70  3.000
 3EM  H51  C35  C28  119.36  3.000
 3EM  C34  C35  C28  120.94  3.000
 3EM  O7   C10  O24  123.44  3.000
 3EM  O7   C10  N11  110.50  3.000
 3EM  O24  C10  N11  126.05  3.000
 3EM  C10  O7   C6   116.51  3.000
 3EM  C2   S3   C4    89.31  3.000
 3EM  C1   N5   C4   110.66  3.000
 3EM  H9   C14  H8   105.94  3.000
 3EM  H9   C14  C13  110.44  3.000
 3EM  H8   C14  C13  107.50  3.000
 3EM  H9   C14  C15  109.41  3.000
 3EM  H8   C14  C15  107.89  3.000
 3EM  C13  C14  C15  115.20  3.000
 3EM  N58  C18  O61  124.36  3.000
 3EM  N58  C18  C19  115.57  3.000
 3EM  O61  C18  C19  120.05  3.000
 3EM  CE2  NF1  CF2  120.87  3.000
 3EM  CF2  NF1  CF4  117.34  3.000
 3EM  CE2  NF1  CF4  121.29  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
 3EM  CONST_01  C1   C2   S3   C4      0.00   0.0  0
 3EM  CONST_02  C2   C1   N5   C4      0.00   0.0  0
 3EM  CONST_03  S3   C4   N5   C1      0.00   0.0  0
 3EM  CONST_04  N5   C4   S3   C2      0.00   0.0  0
 3EM  CONST_05  CD7  CE4  CE3  CE2     0.00   0.0  0
 3EM  CONST_06  CD7  CD6  CE1  CE2     0.00   0.0  0
 3EM  CONST_07  CE4  CE3  CE2  CE1     0.00   0.0  0
 3EM  CONST_08  CE4  CD7  CD6  CE1     0.00   0.0  0
 3EM  CONST_09  CD6  CE1  CE2  CE3     0.00   0.0  0
 3EM  CONST_10  CD6  CD7  CE4  CE3     0.00   0.0  0
 3EM  CONST_11  C50  C49  C48  C45     0.00   0.0  0
 3EM  CONST_12  C50  C51  C52  C45     0.00   0.0  0
 3EM  CONST_13  C51  C50  C49  C48     0.00   0.0  0
 3EM  CONST_14  C51  C52  C45  C48     0.00   0.0  0
 3EM  CONST_15  C52  C45  C48  C49     0.00   0.0  0
 3EM  CONST_16  C52  C51  C50  C49     0.00   0.0  0
 3EM  CONST_17  C33  C34  C35  C28     0.00   0.0  0
 3EM  CONST_18  C33  C32  C31  C28     0.00   0.0  0
 3EM  CONST_19  C34  C35  C28  C31     0.00   0.0  0
 3EM  CONST_20  C34  C33  C32  C31     0.00   0.0  0
 3EM  CONST_21  C35  C28  C31  C32     0.00   0.0  0
 3EM  CONST_22  C35  C34  C33  C32     0.00   0.0  0
 3EM  CONST_23  N5   C1   C2   S3      0.00   0.0  0
 3EM  CONST_24  C6   C2   S3   C4    180.00   0.0  0
 3EM  CONST_25  N5   C1   C2   C6    180.00   0.0  0
 3EM  CONST_26  CE4  CE3  CE2  NF1   180.00   0.0  0
 3EM  CONST_27  CD6  CE1  CE2  NF1   180.00   0.0  0
 3EM  CONST_28  C49  C48  C45  C44   180.00   0.0  0
 3EM  CONST_29  C51  C52  C45  C44   180.00   0.0  0
 3EM  CONST_30  C34  C35  C28  C26   180.00   0.0  0
 3EM  CONST_31  C32  C31  C28  C26   180.00   0.0  0
 3EM  CONST_32  H5   C1   N5   C4    180.00   0.0  0
 3EM  CONST_33  H1   C4   N5   C1    180.00   0.0  0
 3EM  CONST_34  H23  CE4  CE3  CE2   180.00   0.0  0
 3EM  CONST_35  H22  CE3  CE2  CE1   180.00   0.0  0
 3EM  CONST_36  H21  CE1  CE2  CE3   180.00   0.0  0
 3EM  CONST_37  H39  C49  C48  C45   180.00   0.0  0
 3EM  CONST_38  H41  C51  C52  C45   180.00   0.0  0
 3EM  CONST_39  H40  C50  C49  C48   180.00   0.0  0
 3EM  CONST_40  H42  C52  C45  C48   180.00   0.0  0
 3EM  CONST_41  H38  C48  C49  C50   180.00   0.0  0
 3EM  CONST_42  H50  C34  C35  C28   180.00   0.0  0
 3EM  CONST_43  H48  C32  C31  C28   180.00   0.0  0
 3EM  CONST_44  H51  C35  C28  C31   180.00   0.0  0
 3EM  CONST_45  H49  C33  C32  C31   180.00   0.0  0
 3EM  CONST_46  H47  C31  C32  C33   180.00   0.0  0
 3EM  CONST_47  CE3  CE2  NF1  CF4     0.00   0.0  0
 3EM  CONST_48  CE1  CE2  NF1  CF4   180.00   0.0  0
 3EM  CONST_49  CE3  CE2  NF1  CF2   180.00   0.0  0
 3EM  CONST_50  CE1  CE2  NF1  CF2     0.00   0.0  0
 3EM  CONST_51  C19  C18  N58  C15   180.00   0.0  0
 3EM  CONST_52  O61  C18  N58  C15     0.00   0.0  0
 3EM  CONST_53  H35  N58  C18  C19     0.00   0.0  0
 3EM  Var_01    CD3  CD2  CD7  CE4   179.95  30.0  1
 3EM  Var_02    CD4  CD3  CD2  CD7     0.32  30.0  1
 3EM  Var_03    CD3  CD4  OD5  CD6    -0.37  30.0  1
 3EM  Var_04    CD2  CD3  CD4  OD5     0.14  30.0  1
 3EM  Var_05    C48  C45  C44  C15   -65.18  30.0  2
 3EM  Var_06    O7   C6   C2   C1    119.94  30.0  1
 3EM  Var_07    C35  C28  C26  C12   -82.01  30.0  2
 3EM  Var_08    OD1  CD1  CD2  CD7   179.23  30.0  3
 3EM  Var_09    CD2  CD1  OD1  C21   170.54  30.0  2
 3EM  Var_10    CE2  NF1  CF4  CF5    82.88  30.0  2
 3EM  Var_11    N11  C10  O7   C6    179.31  30.0  1
 3EM  Var_12    OD1  C21  N20  C19  -178.70  30.0  1
 3EM  Var_13    H29  C68  C62  C19    59.56  30.0  3
 3EM  Var_14    H32  C64  C62  C19    60.43  30.0  3
 3EM  Var_15    H11  CF5  CF4  NF1    60.47  30.0  3
 3EM  Var_16    H18  CF3  CF2  NF1    59.28  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
 3EM  chir_01  C15  N58  C44  C14  negativ
 3EM  chir_02  C12  N11  C13  C26  positiv
 3EM  chir_03  C19  N20  C62  C18  negativ
 3EM  chir_04  C13  O41  C14  C12  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
 3EM  plan-1  C4   0.020
 3EM  plan-1  C6   0.020
 3EM  plan-1  C1   0.020
 3EM  plan-1  C2   0.020
 3EM  plan-1  S3   0.020
 3EM  plan-1  N5   0.020
 3EM  plan-1  H1   0.020
 3EM  plan-1  H5   0.020
 3EM  plan-2  N11  0.020
 3EM  plan-2  C10  0.020
 3EM  plan-2  O24  0.020
 3EM  plan-2  O7   0.020
 3EM  plan-3  C44  0.020
 3EM  plan-3  C45  0.020
 3EM  plan-3  C48  0.020
 3EM  plan-3  C49  0.020
 3EM  plan-3  C50  0.020
 3EM  plan-3  C51  0.020
 3EM  plan-3  C52  0.020
 3EM  plan-3  H38  0.020
 3EM  plan-3  H39  0.020
 3EM  plan-3  H40  0.020
 3EM  plan-3  H41  0.020
 3EM  plan-3  H42  0.020
 3EM  plan-4  CE2  0.020
 3EM  plan-4  CE1  0.020
 3EM  plan-4  CE3  0.020
 3EM  plan-4  CE4  0.020
 3EM  plan-4  CD7  0.020
 3EM  plan-4  CD6  0.020
 3EM  plan-4  OD5  0.020
 3EM  plan-4  CD2  0.020
 3EM  plan-4  H21  0.020
 3EM  plan-4  H22  0.020
 3EM  plan-4  H23  0.020
 3EM  plan-4  NF1  0.020
 3EM  plan-5  C26  0.020
 3EM  plan-5  C28  0.020
 3EM  plan-5  C31  0.020
 3EM  plan-5  C32  0.020
 3EM  plan-5  C33  0.020
 3EM  plan-5  C34  0.020
 3EM  plan-5  C35  0.020
 3EM  plan-5  H47  0.020
 3EM  plan-5  H48  0.020
 3EM  plan-5  H49  0.020
 3EM  plan-5  H50  0.020
 3EM  plan-5  H51  0.020
 3EM  plan-6  C15  0.020
 3EM  plan-6  C19  0.020
 3EM  plan-6  O61  0.020
 3EM  plan-6  N58  0.020
 3EM  plan-6  H35  0.020
 3EM  plan-6  C18  0.020
 3EM  plan-7  CF4  0.020
 3EM  plan-7  CF2  0.020
 3EM  plan-7  CE2  0.020
 3EM  plan-7  NF1  0.020
 3EM  plan-8  OD5  0.020
 3EM  plan-8  CD4  0.020
 3EM  plan-8  OD4  0.020
 3EM  plan-8  CD3  0.020
 3EM  plan-9  C21  0.020
 3EM  plan-9  OD1  0.020
 3EM  plan-9  O76  0.020
 3EM  plan-9  N20  0.020

