# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 23 12:02:24 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O
#
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
 072  072  '4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid'  ligand  89  44  .  2022-07-22  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_072
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
 072  S1B   S  S2     0   0.049   1.6632   0.0630    1.4505
 072  C1A   C  CR5    0   0.621  -0.2338  -1.2378    0.0943
 072  C1B   C  CR15   0  -0.523   0.2011  -1.0017    1.5324
 072  O1A   O  O      0  -0.487  -1.3077  -1.7432   -0.1862
 072  C1C   C  CH2    0  -0.596  -0.9290  -0.3633    2.3215
 072  C1D   C  C      0   0.610  -0.5355  -0.1234    3.7677
 072  O1D   O  O      0  -0.490   0.6199  -0.3061    4.1265
 072  C2A   C  CR15   0  -0.226   1.9305  -0.2776   -0.3274
 072  C2B   C  CH2    0  -0.398   3.1158  -1.2036   -0.5656
 072  C2C   C  CH2    0  -0.423   4.4388  -0.6162   -0.0929
 072  C2D   C  CH2    0  -0.413   5.6380  -1.4283   -0.5669
 072  C2E   C  CH2    0  -0.413   6.9660  -0.9006   -0.0396
 072  C2F   C  CH2    0  -0.407   8.1714  -1.6353   -0.6121
 072  C2G   C  CH2    0  -0.419   9.5023  -1.1264   -0.0726
 072  C2H   C  CH3    0  -0.663  10.7008  -1.8415   -0.6806
 072  N3A   N  NR5    0  -0.457   0.6826  -0.8360   -0.8007
 072  C3B   C  CH2    0  -0.306   0.4319  -0.9312   -2.2280
 072  C3C   C  CH2    0  -0.429  -0.1543   0.3470   -2.8152
 072  C3D   C  CH2    0  -0.419  -0.4362   0.1889   -4.3033
 072  C3E   C  CH2    0  -0.505  -1.0111   1.4586   -4.9346
 072  C3F   C  CR6    0   0.128  -1.2890   1.2736   -6.3995
 072  C3G   C  CR16   0  -0.305  -2.5362   0.8453   -6.8489
 072  C3H   C  CR16   0  -0.301  -0.2864   1.4748   -7.3463
 072  C3I   C  CR16   0  -0.275  -2.7709   0.6219   -8.1983
 072  C3J   C  CR16   0  -0.275  -0.5213   1.2495   -8.6945
 072  C3K   C  CR6    0  -0.116  -1.7669   0.8165   -9.1434
 072  C3L   C  C      0   0.392  -2.0217   0.5626  -10.6223
 072  O3M   O  OC    -1  -0.596  -1.0621   0.7527  -11.3953
 072  O3N   O  O      0  -0.596  -3.1670   0.1839  -10.9371
 072  N4A   N  NT     0  -0.459  -1.4989   0.2969    4.6175
 072  C4B   C  CH2    0  -0.409  -1.1884   0.5460    6.0185
 072  C4C   C  CR6    0   0.127  -1.1513   2.0190    6.3352
 072  C4E   C  CR16   0  -0.306  -2.1308   2.6012    7.1325
 072  C4D   C  CR16   0  -0.293  -0.1409   2.8252    5.8129
 072  C4G   C  CR16   0  -0.241  -2.1045   3.9639    7.4075
 072  C4F   C  CR16   0  -0.241  -0.1121   4.1847    6.0841
 072  C4H   C  CR16   0  -0.266  -1.0956   4.7583    6.8832
 072  C5B   C  CH2    0  -0.394  -2.8660   0.5897    4.2349
 072  C5C   C  CR6    0   0.118  -3.8622  -0.3572    4.8595
 072  C5D   C  CR16   0  -0.313  -5.0072   0.1367    5.4740
 072  C5E   C  CR16   0  -0.290  -3.6607  -1.7346    4.8182
 072  C5F   C  CR16   0  -0.240  -5.9437  -0.7279    6.0278
 072  C5G   C  CR16   0  -0.239  -4.5919  -2.6006    5.3724
 072  C5H   C  CR16   0  -0.267  -5.7384  -2.0993    5.9780
 072  H1B   H  HCR5   0   0.321   0.4617  -1.9673    1.9756
 072  H1C1  H  HCH2   0   0.296  -1.2079   0.5880    1.8591
 072  H1C2  H  HCH2   0   0.289  -1.8044  -1.0143    2.2644
 072  H2A   H  HCR5   0   0.283   2.1143   0.6813   -0.8215
 072  H2B1  H  HCH2   0   0.235   3.1878  -1.4053   -1.6395
 072  H2B2  H  HCH2   0   0.233   2.9258  -2.1631   -0.0756
 072  H2C1  H  HCH2   0   0.221   4.4451  -0.5537    0.9993
 072  H2C2  H  HCH2   0   0.217   4.5377   0.4118   -0.4594
 072  H2D1  H  HCH2   0   0.211   5.6576  -1.4286   -1.6621
 072  H2D2  H  HCH2   0   0.212   5.5160  -2.4745   -0.2666
 072  H2E1  H  HCH2   0   0.209   6.9786  -0.9731    1.0535
 072  H2E2  H  HCH2   0   0.208   7.0513   0.1668   -0.2721
 072  H2F1  H  HCH2   0   0.206   8.1642  -1.5413   -1.7040
 072  H2F2  H  HCH2   0   0.207   8.0808  -2.7069   -0.4022
 072  H2G1  H  HCH2   0   0.210   9.5196  -1.2417    1.0157
 072  H2G2  H  HCH2   0   0.210   9.5817  -0.0515   -0.2630
 072  H2H1  H  HCH3   0   0.226  11.6409  -1.4658   -0.2752
 072  H2H2  H  HCH3   0   0.216  10.6616  -2.9146   -0.4841
 072  H2H3  H  HCH3   0   0.216  10.7311  -1.7085   -1.7638
 072  H3B1  H  HCH2   0   0.253   1.3697  -1.1759   -2.7294
 072  H3B2  H  HCH2   0   0.257  -0.2448  -1.7685   -2.3989
 072  H3C1  H  HCH2   0   0.231  -1.0789   0.5989   -2.2879
 072  H3C2  H  HCH2   0   0.227   0.5392   1.1790   -2.6583
 072  H3D1  H  HCH2   0   0.227   0.4849  -0.0870   -4.8269
 072  H3D2  H  HCH2   0   0.228  -1.1385  -0.6366   -4.4568
 072  H3E1  H  HCH2   0   0.238  -1.9308   1.7354   -4.4124
 072  H3E2  H  HCH2   0   0.237  -0.3053   2.2816   -4.7916
 072  H3G   H  HCR6   0   0.237  -3.3351   0.6870   -6.1326
 072  H3H   H  HCR6   0   0.237   0.6908   1.8142   -7.0207
 072  H3I   H  HCR6   0   0.238  -3.7483   0.2921   -8.5250
 072  H3J   H  HCR6   0   0.238   0.2725   1.4132   -9.4114
 072  H4B1  H  HCH2   0   0.271  -1.9457   0.0518    6.6315
 072  H4B2  H  HCH2   0   0.282  -0.2352   0.0786    6.2544
 072  H4E   H  HCR6   0   0.251  -2.9227   1.9867    7.5458
 072  H4D   H  HCR6   0   0.251   0.6326   2.3836    5.1959
 072  H4G   H  HCR6   0   0.256  -2.8749   4.4032    8.0282
 072  H4F   H  HCR6   0   0.256   0.6795   4.7986    5.6739
 072  H4H   H  HCR6   0   0.257  -1.0721   5.8193    7.0962
 072  H5B1  H  HCH2   0   0.277  -3.1029   1.6166    4.5269
 072  H5B2  H  HCH2   0   0.296  -2.9636   0.5643    3.1518
 072  H5D   H  HCR6   0   0.253  -5.1694   1.2073    5.5250
 072  H5E   H  HCR6   0   0.251  -2.7670  -2.1404    4.3586
 072  H5F   H  HCR6   0   0.258  -6.8292  -0.3275    6.5042
 072  H5G   H  HCR6   0   0.257  -4.4215  -3.6688    5.3329
 072  H5H   H  HCR6   0   0.257  -6.4642  -2.7746    6.4124

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
 072  S1B  C1B   single    1.810  0.020  1.810
 072  S1B  C2A   single    1.830  0.020  1.830
 072  C1A  C1B   single    1.521  0.020  1.521
 072  C1A  O1A   double    1.220  0.020  1.220
 072  C1A  N3A   single    1.342  0.020  1.342
 072  C1B  C1C   single    1.519  0.020  1.519
 072  C1B  H1B   single    0.970  0.020  1.090
 072  C1C  C1D   single    1.518  0.020  1.518
 072  C1C  H1C1  single    0.970  0.020  1.090
 072  C1C  H1C2  single    0.970  0.020  1.090
 072  C1D  O1D   double    1.224  0.020  1.224
 072  C1D  N4A   single    1.352  0.020  1.352
 072  C2A  C2B   single    1.523  0.020  1.523
 072  C2A  N3A   single    1.447  0.020  1.447
 072  C2A  H2A   single    0.970  0.020  1.090
 072  C2B  C2C   single    1.523  0.020  1.523
 072  C2B  H2B1  single    0.970  0.020  1.090
 072  C2B  H2B2  single    0.970  0.020  1.090
 072  C2C  C2D   single    1.524  0.020  1.524
 072  C2C  H2C1  single    0.970  0.020  1.090
 072  C2C  H2C2  single    0.970  0.020  1.090
 072  C2D  C2E   single    1.523  0.020  1.523
 072  C2D  H2D1  single    0.970  0.020  1.090
 072  C2D  H2D2  single    0.970  0.020  1.090
 072  C2E  C2F   single    1.523  0.020  1.523
 072  C2E  H2E1  single    0.970  0.020  1.090
 072  C2E  H2E2  single    0.970  0.020  1.090
 072  C2F  C2G   single    1.524  0.020  1.524
 072  C2F  H2F1  single    0.970  0.020  1.090
 072  C2F  H2F2  single    0.970  0.020  1.090
 072  C2G  C2H   single    1.522  0.020  1.522
 072  C2G  H2G1  single    0.970  0.020  1.090
 072  C2G  H2G2  single    0.970  0.020  1.090
 072  C2H  H2H1  single    0.970  0.020  1.090
 072  C2H  H2H2  single    0.970  0.020  1.090
 072  C2H  H2H3  single    0.970  0.020  1.090
 072  N3A  C3B   single    1.452  0.020  1.452
 072  C3B  C3C   single    1.524  0.020  1.524
 072  C3B  H3B1  single    0.970  0.020  1.090
 072  C3B  H3B2  single    0.970  0.020  1.090
 072  C3C  C3D   single    1.523  0.020  1.523
 072  C3C  H3C1  single    0.970  0.020  1.090
 072  C3C  H3C2  single    0.970  0.020  1.090
 072  C3D  C3E   single    1.530  0.020  1.530
 072  C3D  H3D1  single    0.970  0.020  1.090
 072  C3D  H3D2  single    0.970  0.020  1.090
 072  C3E  C3F   single    1.502  0.020  1.502
 072  C3E  H3E1  single    0.970  0.020  1.090
 072  C3E  H3E2  single    0.970  0.020  1.090
 072  C3F  C3G   aromatic  1.393  0.020  1.393
 072  C3F  C3H   aromatic  1.394  0.020  1.394
 072  C3G  C3I   aromatic  1.388  0.020  1.388
 072  C3G  H3G   single    0.930  0.020  1.080
 072  C3H  C3J   aromatic  1.387  0.020  1.387
 072  C3H  H3H   single    0.930  0.020  1.080
 072  C3I  C3K   aromatic  1.393  0.020  1.393
 072  C3I  H3I   single    0.930  0.020  1.080
 072  C3J  C3K   aromatic  1.393  0.020  1.393
 072  C3J  H3J   single    0.930  0.020  1.080
 072  C3K  C3L   single    1.522  0.020  1.522
 072  C3L  O3M   deloc     1.247  0.020  1.247
 072  C3L  O3N   deloc     1.247  0.020  1.247
 072  N4A  C4B   single    1.456  0.020  1.456
 072  N4A  C5B   single    1.449  0.020  1.449
 072  C4B  C4C   single    1.507  0.020  1.507
 072  C4B  H4B1  single    0.970  0.020  1.090
 072  C4B  H4B2  single    0.970  0.020  1.090
 072  C4C  C4E   aromatic  1.391  0.020  1.391
 072  C4C  C4D   aromatic  1.394  0.020  1.394
 072  C4E  C4G   aromatic  1.390  0.020  1.390
 072  C4E  H4E   single    0.930  0.020  1.080
 072  C4D  C4F   aromatic  1.387  0.020  1.387
 072  C4D  H4D   single    0.930  0.020  1.080
 072  C4G  C4H   aromatic  1.387  0.020  1.387
 072  C4G  H4G   single    0.930  0.020  1.080
 072  C4F  C4H   aromatic  1.391  0.020  1.391
 072  C4F  H4F   single    0.930  0.020  1.080
 072  C4H  H4H   single    0.930  0.020  1.080
 072  C5B  C5C   single    1.510  0.020  1.510
 072  C5B  H5B1  single    0.970  0.020  1.090
 072  C5B  H5B2  single    0.970  0.020  1.090
 072  C5C  C5D   aromatic  1.390  0.020  1.390
 072  C5C  C5E   aromatic  1.393  0.020  1.393
 072  C5D  C5F   aromatic  1.390  0.020  1.390
 072  C5D  H5D   single    0.930  0.020  1.080
 072  C5E  C5G   aromatic  1.387  0.020  1.387
 072  C5E  H5E   single    0.930  0.020  1.080
 072  C5F  C5H   aromatic  1.388  0.020  1.388
 072  C5F  H5F   single    0.930  0.020  1.080
 072  C5G  C5H   aromatic  1.390  0.020  1.390
 072  C5G  H5G   single    0.930  0.020  1.080
 072  C5H  H5H   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
 072  C2A   S1B  C1B    93.01  3.000
 072  N3A   C1A  O1A   124.87  3.000
 072  N3A   C1A  C1B   112.88  3.000
 072  O1A   C1A  C1B   122.25  3.000
 072  H1B   C1B  C1C   109.73  3.000
 072  H1B   C1B  C1A   108.31  3.000
 072  C1C   C1B  C1A   110.10  3.000
 072  H1B   C1B  S1B   110.18  3.000
 072  C1C   C1B  S1B   112.16  3.000
 072  C1A   C1B  S1B   106.23  3.000
 072  H1C2  C1C  H1C1  106.97  3.000
 072  H1C2  C1C  C1D   110.59  3.000
 072  H1C1  C1C  C1D   109.35  3.000
 072  H1C2  C1C  C1B   108.58  3.000
 072  H1C1  C1C  C1B   109.61  3.000
 072  C1D   C1C  C1B   111.63  3.000
 072  N4A   C1D  O1D   122.35  3.000
 072  N4A   C1D  C1C   117.61  3.000
 072  O1D   C1D  C1C   120.04  3.000
 072  H2A   C2A  N3A   109.60  3.000
 072  H2A   C2A  C2B   109.36  3.000
 072  N3A   C2A  C2B   112.68  3.000
 072  H2A   C2A  S1B   107.47  3.000
 072  N3A   C2A  S1B   105.29  3.000
 072  C2B   C2A  S1B   112.26  3.000
 072  H2B2  C2B  H2B1  106.80  3.000
 072  H2B2  C2B  C2C   110.49  3.000
 072  H2B1  C2B  C2C   108.57  3.000
 072  H2B2  C2B  C2A   109.15  3.000
 072  H2B1  C2B  C2A   108.46  3.000
 072  C2C   C2B  C2A   113.15  3.000
 072  H2C2  C2C  H2C1  106.25  3.000
 072  H2C2  C2C  C2D   108.95  3.000
 072  H2C1  C2C  C2D   109.66  3.000
 072  H2C2  C2C  C2B   109.66  3.000
 072  H2C1  C2C  C2B   109.69  3.000
 072  C2D   C2C  C2B   112.43  3.000
 072  H2D2  C2D  H2D1  106.01  3.000
 072  H2D2  C2D  C2E   109.45  3.000
 072  H2D1  C2D  C2E   109.30  3.000
 072  H2D2  C2D  C2C   109.64  3.000
 072  H2D1  C2D  C2C   108.98  3.000
 072  C2E   C2D  C2C   113.19  3.000
 072  H2E2  C2E  H2E1  105.98  3.000
 072  H2E2  C2E  C2F   109.17  3.000
 072  H2E1  C2E  C2F   109.51  3.000
 072  H2E2  C2E  C2D   109.38  3.000
 072  H2E1  C2E  C2D   109.42  3.000
 072  C2F   C2E  C2D   113.13  3.000
 072  H2F2  C2F  H2F1  105.91  3.000
 072  H2F2  C2F  C2G   109.33  3.000
 072  H2F1  C2F  C2G   109.27  3.000
 072  H2F2  C2F  C2E   109.53  3.000
 072  H2F1  C2F  C2E   109.14  3.000
 072  C2G   C2F  C2E   113.39  3.000
 072  H2G2  C2G  H2G1  105.98  3.000
 072  H2G2  C2G  C2H   109.55  3.000
 072  H2G1  C2G  C2H   109.58  3.000
 072  H2G2  C2G  C2F   109.26  3.000
 072  H2G1  C2G  C2F   109.31  3.000
 072  C2H   C2G  C2F   112.92  3.000
 072  H2H3  C2H  H2H2  107.42  3.000
 072  H2H3  C2H  H2H1  107.63  3.000
 072  H2H2  C2H  H2H1  107.62  3.000
 072  H2H3  C2H  C2G   111.15  3.000
 072  H2H2  C2H  C2G   111.19  3.000
 072  H2H1  C2H  C2G   111.62  3.000
 072  C3B   N3A  C2A   119.72  3.000
 072  C3B   N3A  C1A   121.18  3.000
 072  C2A   N3A  C1A   119.09  3.000
 072  H3B2  C3B  H3B1  106.81  3.000
 072  H3B2  C3B  C3C   110.18  3.000
 072  H3B1  C3B  C3C   109.98  3.000
 072  H3B2  C3B  N3A   108.16  3.000
 072  H3B1  C3B  N3A   108.54  3.000
 072  C3C   C3B  N3A   112.96  3.000
 072  H3C2  C3C  H3C1  106.95  3.000
 072  H3C2  C3C  C3D   109.65  3.000
 072  H3C1  C3C  C3D   109.79  3.000
 072  H3C2  C3C  C3B   109.79  3.000
 072  H3C1  C3C  C3B   109.42  3.000
 072  C3D   C3C  C3B   111.14  3.000
 072  H3D2  C3D  H3D1  106.42  3.000
 072  H3D2  C3D  C3E   109.08  3.000
 072  H3D1  C3D  C3E   109.15  3.000
 072  H3D2  C3D  C3C   109.51  3.000
 072  H3D1  C3D  C3C   109.74  3.000
 072  C3E   C3D  C3C   112.74  3.000
 072  H3E2  C3E  H3E1  106.86  3.000
 072  H3E2  C3E  C3F   109.85  3.000
 072  H3E1  C3E  C3F   109.96  3.000
 072  H3E2  C3E  C3D   109.15  3.000
 072  H3E1  C3E  C3D   109.22  3.000
 072  C3F   C3E  C3D   111.69  3.000
 072  C3H   C3F  C3G   117.99  3.000
 072  C3H   C3F  C3E   120.77  3.000
 072  C3G   C3F  C3E   121.20  3.000
 072  H3G   C3G  C3I   119.61  3.000
 072  H3G   C3G  C3F   119.42  3.000
 072  C3I   C3G  C3F   120.97  3.000
 072  H3H   C3H  C3J   119.69  3.000
 072  H3H   C3H  C3F   119.31  3.000
 072  C3J   C3H  C3F   121.01  3.000
 072  H3I   C3I  C3K   119.27  3.000
 072  H3I   C3I  C3G   119.70  3.000
 072  C3K   C3I  C3G   121.04  3.000
 072  H3J   C3J  C3K   119.30  3.000
 072  H3J   C3J  C3H   119.69  3.000
 072  C3K   C3J  C3H   121.01  3.000
 072  C3L   C3K  C3J   120.98  3.000
 072  C3L   C3K  C3I   121.03  3.000
 072  C3J   C3K  C3I   117.99  3.000
 072  O3N   C3L  O3M   126.65  3.000
 072  O3N   C3L  C3K   116.73  3.000
 072  O3M   C3L  C3K   116.63  3.000
 072  C5B   N4A  C4B   114.86  3.000
 072  C5B   N4A  C1D   124.69  3.000
 072  C4B   N4A  C1D   120.40  3.000
 072  H4B2  C4B  H4B1  106.94  3.000
 072  H4B2  C4B  C4C   110.67  3.000
 072  H4B1  C4B  C4C   109.96  3.000
 072  H4B2  C4B  N4A   108.78  3.000
 072  H4B1  C4B  N4A   108.34  3.000
 072  C4C   C4B  N4A   112.00  3.000
 072  C4D   C4C  C4E   118.89  3.000
 072  C4D   C4C  C4B   120.28  3.000
 072  C4E   C4C  C4B   120.82  3.000
 072  H4E   C4E  C4G   119.59  3.000
 072  H4E   C4E  C4C   119.72  3.000
 072  C4G   C4E  C4C   120.69  3.000
 072  H4D   C4D  C4F   119.75  3.000
 072  H4D   C4D  C4C   119.67  3.000
 072  C4F   C4D  C4C   120.58  3.000
 072  H4G   C4G  C4H   120.13  3.000
 072  H4G   C4G  C4E   119.85  3.000
 072  C4H   C4G  C4E   120.02  3.000
 072  H4F   C4F  C4H   120.06  3.000
 072  H4F   C4F  C4D   119.80  3.000
 072  C4H   C4F  C4D   120.14  3.000
 072  H4H   C4H  C4F   120.13  3.000
 072  H4H   C4H  C4G   120.18  3.000
 072  C4F   C4H  C4G   119.69  3.000
 072  H5B2  C5B  H5B1  105.56  3.000
 072  H5B2  C5B  C5C   109.76  3.000
 072  H5B1  C5B  C5C   109.61  3.000
 072  H5B2  C5B  N4A   110.04  3.000
 072  H5B1  C5B  N4A   108.88  3.000
 072  C5C   C5B  N4A   112.74  3.000
 072  C5E   C5C  C5D   118.93  3.000
 072  C5E   C5C  C5B   120.84  3.000
 072  C5D   C5C  C5B   120.23  3.000
 072  H5D   C5D  C5F   119.66  3.000
 072  H5D   C5D  C5C   119.66  3.000
 072  C5F   C5D  C5C   120.67  3.000
 072  H5E   C5E  C5G   119.29  3.000
 072  H5E   C5E  C5C   120.15  3.000
 072  C5G   C5E  C5C   120.56  3.000
 072  H5F   C5F  C5H   120.17  3.000
 072  H5F   C5F  C5D   119.77  3.000
 072  C5H   C5F  C5D   120.06  3.000
 072  H5G   C5G  C5H   120.11  3.000
 072  H5G   C5G  C5E   119.72  3.000
 072  C5H   C5G  C5E   120.17  3.000
 072  H5H   C5H  C5G   120.19  3.000
 072  H5H   C5H  C5F   120.20  3.000
 072  C5G   C5H  C5F   119.61  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
 072  CONST_01  C3K   C3I  C3G  C3F     0.00   0.0  0
 072  CONST_02  C3K   C3J  C3H  C3F     0.00   0.0  0
 072  CONST_03  C3J   C3H  C3F  C3G     0.00   0.0  0
 072  CONST_04  C3J   C3K  C3I  C3G     0.00   0.0  0
 072  CONST_05  C3I   C3G  C3F  C3H     0.00   0.0  0
 072  CONST_06  C3I   C3K  C3J  C3H     0.00   0.0  0
 072  CONST_07  C4H   C4G  C4E  C4C     0.00   0.0  0
 072  CONST_08  C4H   C4F  C4D  C4C     0.00   0.0  0
 072  CONST_09  C4F   C4D  C4C  C4E     0.00   0.0  0
 072  CONST_10  C4F   C4H  C4G  C4E     0.00   0.0  0
 072  CONST_11  C4G   C4E  C4C  C4D     0.00   0.0  0
 072  CONST_12  C4G   C4H  C4F  C4D     0.00   0.0  0
 072  CONST_13  C5H   C5F  C5D  C5C     0.00   0.0  0
 072  CONST_14  C5H   C5G  C5E  C5C     0.00   0.0  0
 072  CONST_15  C5G   C5E  C5C  C5D     0.00   0.0  0
 072  CONST_16  C5G   C5H  C5F  C5D     0.00   0.0  0
 072  CONST_17  C5F   C5D  C5C  C5E     0.00   0.0  0
 072  CONST_18  C5F   C5H  C5G  C5E     0.00   0.0  0
 072  CONST_19  C2A   N3A  C1A  C1B     0.00   0.0  0
 072  CONST_20  C3I   C3G  C3F  C3E   180.00   0.0  0
 072  CONST_21  C3J   C3H  C3F  C3E   180.00   0.0  0
 072  CONST_22  C3L   C3K  C3I  C3G   180.00   0.0  0
 072  CONST_23  C3L   C3K  C3J  C3H   180.00   0.0  0
 072  CONST_24  C4G   C4E  C4C  C4B   180.00   0.0  0
 072  CONST_25  C4F   C4D  C4C  C4B   180.00   0.0  0
 072  CONST_26  C5F   C5D  C5C  C5B   180.00   0.0  0
 072  CONST_27  C5G   C5E  C5C  C5B   180.00   0.0  0
 072  CONST_28  C3B   N3A  C1A  C1B   180.00   0.0  0
 072  CONST_29  C2A   N3A  C1A  O1A   180.00   0.0  0
 072  CONST_30  H3I   C3I  C3G  C3F   180.00   0.0  0
 072  CONST_31  H3J   C3J  C3H  C3F   180.00   0.0  0
 072  CONST_32  H3H   C3H  C3F  C3G   180.00   0.0  0
 072  CONST_33  H3G   C3G  C3F  C3H   180.00   0.0  0
 072  CONST_34  H4G   C4G  C4E  C4C   180.00   0.0  0
 072  CONST_35  H4F   C4F  C4D  C4C   180.00   0.0  0
 072  CONST_36  H4D   C4D  C4C  C4E   180.00   0.0  0
 072  CONST_37  H4H   C4H  C4G  C4E   180.00   0.0  0
 072  CONST_38  H4E   C4E  C4C  C4D   180.00   0.0  0
 072  CONST_39  H5F   C5F  C5D  C5C   180.00   0.0  0
 072  CONST_40  H5G   C5G  C5E  C5C   180.00   0.0  0
 072  CONST_41  H5E   C5E  C5C  C5D   180.00   0.0  0
 072  CONST_42  H5H   C5H  C5F  C5D   180.00   0.0  0
 072  CONST_43  H5D   C5D  C5C  C5E   180.00   0.0  0
 072  CONST_44  C3B   N3A  C1A  O1A     0.00   0.0  0
 072  CONST_45  C4B   N4A  C1D  C1C   180.00   0.0  0
 072  CONST_46  C5B   N4A  C1D  C1C     0.00   0.0  0
 072  CONST_47  C4B   N4A  C1D  O1D     0.00   0.0  0
 072  CONST_48  C5B   N4A  C1D  O1D   180.00   0.0  0
 072  Var_01    C3C   C3B  N3A  C1A    93.16  30.0  3
 072  Var_02    C3G   C3F  C3E  C3D    91.66  30.0  2
 072  Var_03    O3M   C3L  C3K  C3I  -179.45  30.0  2
 072  Var_04    C4E   C4C  C4B  N4A   110.67  30.0  2
 072  Var_05    C5D   C5C  C5B  N4A   132.40  30.0  2
 072  Var_06    O1D   C1D  C1C  C1B     7.72  30.0  3
 072  Var_07    C4C   C4B  N4A  C1D   106.64  30.0  3
 072  Var_08    C5C   C5B  N4A  C1D   114.58  30.0  3
 072  Var_09    C2D   C2C  C2B  C2A  -169.31  30.0  3
 072  Var_10    C3D   C3C  C3B  N3A  -178.44  30.0  3
 072  Var_11    C3F   C3E  C3D  C3C  -179.60  30.0  3
 072  Var_12    C2E   C2D  C2C  C2B  -176.80  30.0  3
 072  Var_13    C2F   C2E  C2D  C2C  -174.87  30.0  3
 072  Var_14    C2G   C2F  C2E  C2D  -179.12  30.0  3
 072  Var_15    C2H   C2G  C2F  C2E  -178.40  30.0  3
 072  Var_16    C3E   C3D  C3C  C3B  -179.32  30.0  3
 072  Var_17    H2H1  C2H  C2G  C2F  -179.62  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
 072  chir_01  C1B  S1B  C1A  C1C  positiv
 072  chir_02  C2A  S1B  N3A  C2B  positiv

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
 072  plan-1  C3E  0.020
 072  plan-1  C3F  0.020
 072  plan-1  C3G  0.020
 072  plan-1  C3H  0.020
 072  plan-1  C3I  0.020
 072  plan-1  C3J  0.020
 072  plan-1  C3K  0.020
 072  plan-1  C3L  0.020
 072  plan-1  H3G  0.020
 072  plan-1  H3H  0.020
 072  plan-1  H3I  0.020
 072  plan-1  H3J  0.020
 072  plan-2  C4B  0.020
 072  plan-2  C4C  0.020
 072  plan-2  C4E  0.020
 072  plan-2  C4D  0.020
 072  plan-2  C4G  0.020
 072  plan-2  C4F  0.020
 072  plan-2  C4H  0.020
 072  plan-2  H4E  0.020
 072  plan-2  H4D  0.020
 072  plan-2  H4G  0.020
 072  plan-2  H4F  0.020
 072  plan-2  H4H  0.020
 072  plan-3  C5B  0.020
 072  plan-3  C5C  0.020
 072  plan-3  C5D  0.020
 072  plan-3  C5E  0.020
 072  plan-3  C5F  0.020
 072  plan-3  C5G  0.020
 072  plan-3  C5H  0.020
 072  plan-3  H5D  0.020
 072  plan-3  H5E  0.020
 072  plan-3  H5F  0.020
 072  plan-3  H5G  0.020
 072  plan-3  H5H  0.020
 072  plan-4  C1C  0.020
 072  plan-4  C1D  0.020
 072  plan-4  O1D  0.020
 072  plan-4  N4A  0.020
 072  plan-4  C4B  0.020
 072  plan-4  C5B  0.020
 072  plan-5  C1A  0.020
 072  plan-5  C1B  0.020
 072  plan-5  O1A  0.020
 072  plan-5  C2A  0.020
 072  plan-5  N3A  0.020
 072  plan-5  C3B  0.020
 072  plan-6  C3K  0.020
 072  plan-6  C3L  0.020
 072  plan-6  O3M  0.020
 072  plan-6  O3N  0.020

