# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 04:38:11 2022
#   Inital geometry file: a 276 line input string
#   Ligand name: (3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)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
 ITL  ITL  '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid'  ligand  118  58  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ITL
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
 ITL  C8    C  CH1    0  -0.221   8.4849   1.1462   2.2679
 ITL  C5    C  CH1    0  -0.215  10.3010   3.1335   3.5259
 ITL  C6    C  CH2    0  -0.430   9.3197   2.3021   4.3536
 ITL  O6    O  O      0  -0.599  13.4601   5.1579  10.2525
 ITL  C2    C  CH2    0  -0.437  11.0382   4.7138   1.1412
 ITL  C4    C  CH2    0  -0.464   9.7277   4.5316   3.2597
 ITL  O1    O  OC    -1  -0.607   1.7259  -2.1369  -2.2044
 ITL  C24   C  C      0   0.407   2.5195  -2.6250  -3.0351
 ITL  O2    O  O      0  -0.623   2.2148  -3.2809  -4.0538
 ITL  C22   C  CH2    0  -0.400   4.4197  -1.2784  -1.8833
 ITL  C20   C  CH1    0  -0.228   5.9119  -1.2160  -1.5235
 ITL  C21   C  CH3    0  -0.670   6.7498  -0.9444  -2.7707
 ITL  C17   C  CR15   0  -0.160   6.1425  -0.1794  -0.4143
 ITL  C16   C  CH2    0  -0.445   5.3210  -0.4979   0.8649
 ITL  C15   C  CH2    0  -0.444   6.1406   0.0054   2.0691
 ITL  C14   C  CR15   0  -0.170   7.2648   0.8074   1.4280
 ITL  C13   C  CR5    0  -0.051   7.5780   0.0411   0.1291
 ITL  C18   C  CH3    0  -0.688   8.2510  -1.3102   0.3942
 ITL  C12   C  CH2    0  -0.409   8.4970   0.9391  -0.7005
 ITL  C11   C  CH2    0  -0.439   9.7556   1.3394   0.0756
 ITL  C9    C  CH1    0  -0.191   9.4552   1.9999   1.4265
 ITL  C7    C  CH2    0  -0.426   8.0972   1.8752   3.5526
 ITL  C10   C  CT     0  -0.057  10.7240   2.4030   2.2273
 ITL  C19   C  CH3    0  -0.668  11.5695   1.1735   2.5848
 ITL  C1    C  CH2    0  -0.420  11.6406   3.3490   1.4304
 ITL  C3    C  CH1    0  -0.069  10.6348   5.4331   2.4278
 ITL  N4    N  NH1    0  -0.633  11.7834   5.8397   3.2246
 ITL  C41   C  C      0   0.538  12.5305   6.9258   2.9577
 ITL  O     O  O      0  -0.508  12.3827   7.5977   1.9430
 ITL  C40   C  CH2    0  -0.564  13.5187   7.3131   4.0358
 ITL  C39   C  CH2    0  -0.440  12.9522   8.4933   4.8324
 ITL  C35   C  CH1    0  -0.227  13.8785   9.0368   5.9230
 ITL  C36   C  C      0   0.448  13.2780  10.3161   6.5854
 ITL  O9    O  O      0  -0.602  12.0601  10.5419   6.4279
 ITL  O8    O  OC    -1  -0.608  14.0844  11.0343   7.2111
 ITL  N2    N  NT     0  -0.422  14.3304   8.0713   6.9259
 ITL  C29   C  CH2    0  -0.304  15.5462   7.3351   6.6081
 ITL  C30   C  CH2    0  -0.255  16.4954   7.2243   7.7982
 ITL  C37   C  CH2    0  -0.391  18.3696   8.6241   7.2503
 ITL  C38   C  C      0   0.384  18.0922   9.2435   5.8621
 ITL  O11   O  O      0  -0.620  18.6693   8.7058   4.8941
 ITL  O10   O  OC    -1  -0.607  17.3731  10.2623   5.8291
 ITL  C31   C  CH2    0  -0.419  17.6621   8.4046   9.5144
 ITL  C32   C  C      0   0.378  18.1521   9.7452  10.1048
 ITL  O13   O  OC    -1  -0.624  18.8450   9.6370  11.1393
 ITL  O4    O  O      0  -0.604  17.7861  10.8026   9.5587
 ITL  C28   C  CH2    0  -0.286  13.3128   7.2163   7.5115
 ITL  C27   C  CH2    0  -0.278  12.4681   7.7964   8.6419
 ITL  C33   C  CH2    0  -0.415  12.4947   7.2355  10.9765
 ITL  C34   C  C      0   0.382  12.5197   5.6962  10.8694
 ITL  O7    O  OC    -1  -0.622  11.5973   5.1101  11.4755
 ITL  C26   C  CH2    0  -0.438  13.3466   9.3554  10.2608
 ITL  C25   C  C      0   0.392  14.2850   9.6802  11.4425
 ITL  O12   O  OC    -1  -0.619  14.1982  10.8543  11.8589
 ITL  O3    O  O      0  -0.597  15.0646   8.8018  11.8638
 ITL  HN4   H  HNH1   0   0.397  11.9407   5.3724   4.1028
 ITL  H8    H  HCH1   0   0.204   8.9827   0.2113   2.5541
 ITL  H5    H  HCH1   0   0.216  11.2110   3.2508   4.1300
 ITL  H6    H  HCH2   0   0.222   9.8275   1.4101   4.7312
 ITL  H6A   H  HCH2   0   0.222   9.0138   2.8710   5.2371
 ITL  H2    H  HCH2   0   0.236  11.7421   5.3269   0.5760
 ITL  H2A   H  HCH2   0   0.222  10.1469   4.6162   0.5133
 ITL  H4    H  HCH2   0   0.240   8.7736   4.4584   2.7327
 ITL  H4A   H  HCH2   0   0.238   9.5034   5.0164   4.2153
 ITL  H23   H  HCH2   0   0.211   4.3926  -3.3771  -2.3150
 ITL  H23A  H  HCH2   0   0.206   4.5396  -2.3927  -3.7423
 ITL  H22   H  HCH2   0   0.191   4.1356  -0.3318  -2.3601
 ITL  H22A  H  HCH2   0   0.223   3.8258  -1.3402  -0.9711
 ITL  H20   H  HCH1   0   0.196   6.1926  -2.2015  -1.1274
 ITL  H21   H  HCH3   0   0.206   6.5795   0.0708  -3.1386
 ITL  H21A  H  HCH3   0   0.227   7.8173  -1.0539  -2.5859
 ITL  H21B  H  HCH3   0   0.230   6.4981  -1.6307  -3.5796
 ITL  H17   H  HCR5   0   0.198   5.8063   0.7908  -0.8091
 ITL  H16   H  HCH2   0   0.226   4.3401  -0.0229   0.8279
 ITL  H16A  H  HCH2   0   0.215   5.1364  -1.5729   0.9416
 ITL  H15   H  HCH2   0   0.225   5.5406   0.6024   2.7575
 ITL  H15A  H  HCH2   0   0.212   6.5436  -0.8293   2.6497
 ITL  H14   H  HCR5   0   0.199   6.8273   1.7678   1.1108
 ITL  H18   H  HCH3   0   0.228   8.5158  -1.7966  -0.5464
 ITL  H18A  H  HCH3   0   0.232   9.1717  -1.2173   0.9701
 ITL  H18B  H  HCH3   0   0.229   7.6029  -2.0006   0.9368
 ITL  H12   H  HCH2   0   0.222   8.7993   0.4571  -1.6321
 ITL  H12A  H  HCH2   0   0.204   7.9434   1.8419  -0.9860
 ITL  H11   H  HCH2   0   0.215  10.3908   0.4598   0.2138
 ITL  H11A  H  HCH2   0   0.227  10.3340   2.0251  -0.5483
 ITL  H9    H  HCH1   0   0.207   8.9046   2.9215   1.1891
 ITL  H7    H  HCH2   0   0.205   7.4839   2.7466   3.2967
 ITL  H7A   H  HCH2   0   0.229   7.4642   1.2329   4.1705
 ITL  H19   H  HCH3   0   0.225  12.0152   0.7280   1.6938
 ITL  H19A  H  HCH3   0   0.223  12.3906   1.4591   3.2465
 ITL  H19B  H  HCH3   0   0.229  11.0038   0.3910   3.0892
 ITL  H1    H  HCH2   0   0.228  11.9488   2.8734   0.4965
 ITL  H1A   H  HCH2   0   0.217  12.5637   3.4887   2.0049
 ITL  H3    H  HCH1   0   0.242  10.0782   6.3374   2.1646
 ITL  H40   H  HCH2   0   0.246  13.7285   6.4682   4.6941
 ITL  H40A  H  HCH2   0   0.246  14.4631   7.5954   3.5647
 ITL  H39   H  HCH2   0   0.224  12.7487   9.3091   4.1348
 ITL  H39A  H  HCH2   0   0.217  11.9816   8.2142   5.2493
 ITL  H35   H  HCH1   0   0.215  14.7914   9.3804   5.4271
 ITL  H29   H  HCH2   0   0.189  15.3245   6.3094   6.2764
 ITL  H29A  H  HCH2   0   0.234  16.0490   7.8039   5.7634
 ITL  H30   H  HCH2   0   0.166  17.1881   6.3825   7.6131
 ITL  H30A  H  HCH2   0   0.207  15.8974   6.9295   8.6656
 ITL  H37   H  HCH2   0   0.222  19.0608   9.3175   7.7385
 ITL  H37A  H  HCH2   0   0.160  18.9237   7.6783   7.1262
 ITL  H31   H  HCH2   0   0.232  16.8088   8.1107  10.1344
 ITL  H31A  H  HCH2   0   0.162  18.4380   7.6377   9.6880
 ITL  H28   H  HCH2   0   0.183  12.6188   6.8304   6.7472
 ITL  H28A  H  HCH2   0   0.228  13.8029   6.3357   7.9262
 ITL  H27   H  HCH2   0   0.203  11.6327   7.1004   8.7730
 ITL  H27A  H  HCH2   0   0.213  12.0010   8.7350   8.3262
 ITL  H33   H  HCH2   0   0.229  12.9825   7.4822  11.9234
 ITL  H33A  H  HCH2   0   0.160  11.4438   7.5569  11.0889
 ITL  H26   H  HCH2   0   0.247  13.7658   9.8678   9.3899
 ITL  H26A  H  HCH2   0   0.161  12.3810   9.8570  10.4581
 ITL  C23   C  CH2    0  -0.581   4.0313  -2.4480  -2.7769
 ITL  N1    N  NT     0  -0.397  13.1652   7.9598   9.9172
 ITL  N3    N  NT     0  -0.402  17.2280   8.4360   8.1313

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
 ITL  C9   C8    single  1.542  0.020  1.542
 ITL  C14  C8    single  1.519  0.020  1.519
 ITL  C8   C7    single  1.527  0.020  1.527
 ITL  C8   H8    single  0.970  0.020  1.090
 ITL  C10  C5    single  1.549  0.020  1.549
 ITL  C5   C4    single  1.534  0.020  1.534
 ITL  C5   C6    single  1.529  0.020  1.529
 ITL  C5   H5    single  0.970  0.020  1.090
 ITL  C7   C6    single  1.523  0.020  1.523
 ITL  C6   H6    single  0.970  0.020  1.090
 ITL  C6   H6A   single  0.970  0.020  1.090
 ITL  O6   C34   deloc   1.247  0.020  1.247
 ITL  C27  N1    single  1.463  0.020  1.463
 ITL  N1   C26   single  1.449  0.020  1.449
 ITL  N1   C33   single  1.448  0.020  1.448
 ITL  C1   C2    single  1.520  0.020  1.520
 ITL  C2   C3    single  1.528  0.020  1.528
 ITL  C2   H2    single  0.970  0.020  1.090
 ITL  C2   H2A   single  0.970  0.020  1.090
 ITL  C37  N3    single  1.454  0.020  1.454
 ITL  C30  N3    single  1.455  0.020  1.455
 ITL  N3   C31   single  1.450  0.020  1.450
 ITL  C3   C4    single  1.526  0.020  1.526
 ITL  C4   H4    single  0.970  0.020  1.090
 ITL  C4   H4A   single  0.970  0.020  1.090
 ITL  C24  O1    deloc   1.248  0.020  1.248
 ITL  O2   C24   deloc   1.249  0.020  1.249
 ITL  C24  C23   single  1.544  0.020  1.544
 ITL  C23  C22   single  1.522  0.020  1.522
 ITL  C23  H23   single  0.970  0.020  1.090
 ITL  C23  H23A  single  0.970  0.020  1.090
 ITL  C22  C20   single  1.536  0.020  1.536
 ITL  C22  H22   single  0.970  0.020  1.090
 ITL  C22  H22A  single  0.970  0.020  1.090
 ITL  C21  C20   single  1.527  0.020  1.527
 ITL  C20  C17   single  1.536  0.020  1.536
 ITL  C20  H20   single  0.970  0.020  1.090
 ITL  C21  H21   single  0.970  0.020  1.090
 ITL  C21  H21A  single  0.970  0.020  1.090
 ITL  C21  H21B  single  0.970  0.020  1.090
 ITL  C17  C13   single  1.551  0.020  1.551
 ITL  C17  C16   single  1.553  0.020  1.553
 ITL  C17  H17   single  0.970  0.020  1.090
 ITL  C16  C15   single  1.541  0.020  1.541
 ITL  C16  H16   single  0.970  0.020  1.090
 ITL  C16  H16A  single  0.970  0.020  1.090
 ITL  C14  C15   single  1.523  0.020  1.523
 ITL  C15  H15   single  0.970  0.020  1.090
 ITL  C15  H15A  single  0.970  0.020  1.090
 ITL  C13  C14   single  1.540  0.020  1.540
 ITL  C14  H14   single  0.970  0.020  1.090
 ITL  C12  C13   single  1.529  0.020  1.529
 ITL  C18  C13   single  1.533  0.020  1.533
 ITL  C18  H18   single  0.970  0.020  1.090
 ITL  C18  H18A  single  0.970  0.020  1.090
 ITL  C18  H18B  single  0.970  0.020  1.090
 ITL  C12  C11   single  1.532  0.020  1.532
 ITL  C12  H12   single  0.970  0.020  1.090
 ITL  C12  H12A  single  0.970  0.020  1.090
 ITL  C11  C9    single  1.533  0.020  1.533
 ITL  C11  H11   single  0.970  0.020  1.090
 ITL  C11  H11A  single  0.970  0.020  1.090
 ITL  C9   C10   single  1.554  0.020  1.554
 ITL  C9   H9    single  0.970  0.020  1.090
 ITL  C7   H7    single  0.970  0.020  1.090
 ITL  C7   H7A   single  0.970  0.020  1.090
 ITL  C1   C10   single  1.540  0.020  1.540
 ITL  C19  C10   single  1.534  0.020  1.534
 ITL  C19  H19   single  0.970  0.020  1.090
 ITL  C19  H19A  single  0.970  0.020  1.090
 ITL  C19  H19B  single  0.970  0.020  1.090
 ITL  C1   H1    single  0.970  0.020  1.090
 ITL  C1   H1A   single  0.970  0.020  1.090
 ITL  C3   N4    single  1.456  0.020  1.456
 ITL  C3   H3    single  0.970  0.020  1.090
 ITL  C41  N4    single  1.345  0.020  1.345
 ITL  N4   HN4   single  0.860  0.020  1.020
 ITL  O    C41   double  1.226  0.020  1.226
 ITL  C41  C40   single  1.513  0.020  1.513
 ITL  C40  C39   single  1.532  0.020  1.532
 ITL  C40  H40   single  0.970  0.020  1.090
 ITL  C40  H40A  single  0.970  0.020  1.090
 ITL  C39  C35   single  1.531  0.020  1.531
 ITL  C39  H39   single  0.970  0.020  1.090
 ITL  C39  H39A  single  0.970  0.020  1.090
 ITL  C35  C36   single  1.561  0.020  1.561
 ITL  C35  N2    single  1.464  0.020  1.464
 ITL  C35  H35   single  0.970  0.020  1.090
 ITL  O9   C36   deloc   1.249  0.020  1.249
 ITL  C36  O8    deloc   1.248  0.020  1.248
 ITL  C29  N2    single  1.456  0.020  1.456
 ITL  N2   C28   single  1.452  0.020  1.452
 ITL  C29  C30   single  1.526  0.020  1.526
 ITL  C29  H29   single  0.970  0.020  1.090
 ITL  C29  H29A  single  0.970  0.020  1.090
 ITL  C30  H30   single  0.970  0.020  1.090
 ITL  C30  H30A  single  0.970  0.020  1.090
 ITL  C38  C37   single  1.545  0.020  1.545
 ITL  C37  H37   single  0.970  0.020  1.090
 ITL  C37  H37A  single  0.970  0.020  1.090
 ITL  O11  C38   deloc   1.249  0.020  1.249
 ITL  C38  O10   deloc   1.247  0.020  1.247
 ITL  C31  C32   single  1.545  0.020  1.545
 ITL  C31  H31   single  0.970  0.020  1.090
 ITL  C31  H31A  single  0.970  0.020  1.090
 ITL  O4   C32   deloc   1.245  0.020  1.245
 ITL  C32  O13   deloc   1.250  0.020  1.250
 ITL  C28  C27   single  1.526  0.020  1.526
 ITL  C28  H28   single  0.970  0.020  1.090
 ITL  C28  H28A  single  0.970  0.020  1.090
 ITL  C27  H27   single  0.970  0.020  1.090
 ITL  C27  H27A  single  0.970  0.020  1.090
 ITL  C33  C34   single  1.543  0.020  1.543
 ITL  C33  H33   single  0.970  0.020  1.090
 ITL  C33  H33A  single  0.970  0.020  1.090
 ITL  C34  O7    deloc   1.250  0.020  1.250
 ITL  C26  C25   single  1.544  0.020  1.544
 ITL  C26  H26   single  0.970  0.020  1.090
 ITL  C26  H26A  single  0.970  0.020  1.090
 ITL  C25  O3    deloc   1.248  0.020  1.248
 ITL  C25  O12   deloc   1.249  0.020  1.249

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
 ITL  H8    C8   C7    107.61  3.000
 ITL  H8    C8   C9    109.19  3.000
 ITL  C7    C8   C9    110.75  3.000
 ITL  H8    C8   C14   108.57  3.000
 ITL  C7    C8   C14   111.56  3.000
 ITL  C9    C8   C14   109.09  3.000
 ITL  H5    C5   C10   106.57  3.000
 ITL  H5    C5   C4    107.92  3.000
 ITL  C10   C5   C4    112.73  3.000
 ITL  H5    C5   C6    106.97  3.000
 ITL  C4    C5   C6    110.46  3.000
 ITL  C10   C5   C6    111.87  3.000
 ITL  H6A   C6   H6    105.97  3.000
 ITL  H6A   C6   C7    110.24  3.000
 ITL  H6    C6   C7    109.01  3.000
 ITL  H6A   C6   C5    109.49  3.000
 ITL  H6    C6   C5    109.41  3.000
 ITL  C7    C6   C5    112.51  3.000
 ITL  H2A   C2   H2    106.16  3.000
 ITL  H2A   C2   C3    108.06  3.000
 ITL  H2    C2   C3    109.99  3.000
 ITL  H2A   C2   C1    110.61  3.000
 ITL  H2    C2   C1    110.33  3.000
 ITL  C3    C2   C1    111.54  3.000
 ITL  H4A   C4   H4    105.77  3.000
 ITL  H4A   C4   C3    109.64  3.000
 ITL  H4    C4   C3    107.21  3.000
 ITL  H4A   C4   C5    109.19  3.000
 ITL  H4    C4   C5    110.43  3.000
 ITL  C3    C4   C5    114.26  3.000
 ITL  C23   C24  O2    115.81  3.000
 ITL  C23   C24  O1    117.80  3.000
 ITL  O2    C24  O1    126.36  3.000
 ITL  H22A  C22  H22   105.75  3.000
 ITL  H22A  C22  C20   109.60  3.000
 ITL  H22   C22  C20   108.55  3.000
 ITL  H22A  C22  C23   107.98  3.000
 ITL  H22   C22  C23   109.98  3.000
 ITL  C20   C22  C23   114.61  3.000
 ITL  H20   C20  C17   107.86  3.000
 ITL  H20   C20  C21   108.29  3.000
 ITL  C17   C20  C21   112.80  3.000
 ITL  H20   C20  C22   107.23  3.000
 ITL  C17   C20  C22   110.03  3.000
 ITL  C21   C20  C22   110.42  3.000
 ITL  H21B  C21  H21A  106.79  3.000
 ITL  H21B  C21  H21   107.39  3.000
 ITL  H21A  C21  H21   107.65  3.000
 ITL  H21B  C21  C20   111.56  3.000
 ITL  H21A  C21  C20   112.42  3.000
 ITL  H21   C21  C20   110.77  3.000
 ITL  H17   C17  C13   106.46  3.000
 ITL  H17   C17  C16   108.35  3.000
 ITL  C13   C17  C16   103.31  3.000
 ITL  H17   C17  C20   106.87  3.000
 ITL  C16   C17  C20   112.14  3.000
 ITL  C13   C17  C20   119.22  3.000
 ITL  H16A  C16  H16   106.19  3.000
 ITL  H16A  C16  C15   110.86  3.000
 ITL  H16   C16  C15   111.26  3.000
 ITL  H16A  C16  C17   110.41  3.000
 ITL  H16   C16  C17   111.00  3.000
 ITL  C15   C16  C17   107.17  3.000
 ITL  H15A  C15  H15   106.58  3.000
 ITL  H15A  C15  C14   110.70  3.000
 ITL  H15   C15  C14   112.55  3.000
 ITL  H15A  C15  C16   111.19  3.000
 ITL  H15   C15  C16   112.29  3.000
 ITL  C14   C15  C16   103.63  3.000
 ITL  H14   C14  C13   105.76  3.000
 ITL  H14   C14  C15   106.68  3.000
 ITL  C13   C14  C15   104.07  3.000
 ITL  H14   C14  C8    106.48  3.000
 ITL  C13   C14  C8    114.44  3.000
 ITL  C15   C14  C8    118.53  3.000
 ITL  C12   C13  C18   110.34  3.000
 ITL  C18   C13  C14   112.46  3.000
 ITL  C12   C13  C14   106.71  3.000
 ITL  C18   C13  C17   109.98  3.000
 ITL  C12   C13  C17   116.72  3.000
 ITL  C14   C13  C17   100.26  3.000
 ITL  H18B  C18  H18A  107.04  3.000
 ITL  H18B  C18  H18   106.89  3.000
 ITL  H18A  C18  H18   106.76  3.000
 ITL  H18B  C18  C13   112.52  3.000
 ITL  H18A  C18  C13   112.78  3.000
 ITL  H18   C18  C13   110.50  3.000
 ITL  H12A  C12  H12   106.32  3.000
 ITL  H12A  C12  C11   109.36  3.000
 ITL  H12   C12  C11   108.68  3.000
 ITL  H12A  C12  C13   108.73  3.000
 ITL  H12   C12  C13   111.72  3.000
 ITL  C11   C12  C13   111.86  3.000
 ITL  H11A  C11  H11   105.63  3.000
 ITL  H11A  C11  C9    109.65  3.000
 ITL  H11   C11  C9    110.42  3.000
 ITL  H11A  C11  C12   108.04  3.000
 ITL  H11   C11  C12   109.33  3.000
 ITL  C9    C11  C12   113.45  3.000
 ITL  H9    C9   C10   107.63  3.000
 ITL  H9    C9   C11   105.60  3.000
 ITL  C10   C9   C11   113.95  3.000
 ITL  H9    C9   C8    105.48  3.000
 ITL  C10   C9   C8    112.10  3.000
 ITL  C11   C9   C8    111.43  3.000
 ITL  H7A   C7   H7    105.97  3.000
 ITL  H7A   C7   C6    109.41  3.000
 ITL  H7    C7   C6    110.45  3.000
 ITL  H7A   C7   C8    110.00  3.000
 ITL  H7    C7   C8    108.98  3.000
 ITL  C6    C7   C8    111.87  3.000
 ITL  C1    C10  C19   106.55  3.000
 ITL  C19   C10  C9    111.24  3.000
 ITL  C1    C10  C9    112.27  3.000
 ITL  C19   C10  C5    109.45  3.000
 ITL  C1    C10  C5    107.86  3.000
 ITL  C9    C10  C5    109.36  3.000
 ITL  H19B  C19  H19A  107.31  3.000
 ITL  H19B  C19  H19   107.27  3.000
 ITL  H19A  C19  H19   107.11  3.000
 ITL  H19B  C19  C10   113.41  3.000
 ITL  H19A  C19  C10   110.23  3.000
 ITL  H19   C19  C10   111.22  3.000
 ITL  H1A   C1   H1    105.42  3.000
 ITL  H1A   C1   C10   107.97  3.000
 ITL  H1    C1   C10   110.06  3.000
 ITL  H1A   C1   C2    108.61  3.000
 ITL  H1    C1   C2    109.89  3.000
 ITL  C10   C1   C2    114.48  3.000
 ITL  H3    C3   N4    107.59  3.000
 ITL  H3    C3   C4    108.49  3.000
 ITL  N4    C3   C4    109.61  3.000
 ITL  H3    C3   C2    108.72  3.000
 ITL  N4    C3   C2    112.58  3.000
 ITL  C4    C3   C2    109.75  3.000
 ITL  HN4   N4   C41   117.45  3.000
 ITL  HN4   N4   C3    118.08  3.000
 ITL  C41   N4   C3    123.72  3.000
 ITL  C40   C41  O     121.89  3.000
 ITL  C40   C41  N4    115.35  3.000
 ITL  O     C41  N4    122.67  3.000
 ITL  H40A  C40  H40   107.09  3.000
 ITL  H40A  C40  C39   110.17  3.000
 ITL  H40   C40  C39   110.72  3.000
 ITL  H40A  C40  C41   108.87  3.000
 ITL  H40   C40  C41   110.92  3.000
 ITL  C39   C40  C41   109.04  3.000
 ITL  H39A  C39  H39   105.60  3.000
 ITL  H39A  C39  C35   110.88  3.000
 ITL  H39   C39  C35   107.61  3.000
 ITL  H39A  C39  C40   109.27  3.000
 ITL  H39   C39  C40   108.18  3.000
 ITL  C35   C39  C40   114.84  3.000
 ITL  H35   C35  N2    105.07  3.000
 ITL  H35   C35  C36   104.83  3.000
 ITL  N2    C35  C36   111.64  3.000
 ITL  H35   C35  C39   107.07  3.000
 ITL  N2    C35  C39   116.16  3.000
 ITL  C36   C35  C39   111.14  3.000
 ITL  O8    C36  O9    126.12  3.000
 ITL  O8    C36  C35   115.84  3.000
 ITL  O9    C36  C35   118.03  3.000
 ITL  C28   N2   C29   112.04  3.000
 ITL  C28   N2   C35   116.63  3.000
 ITL  C29   N2   C35   116.21  3.000
 ITL  H29A  C29  H29   105.09  3.000
 ITL  H29A  C29  C30   110.42  3.000
 ITL  H29   C29  C30   107.01  3.000
 ITL  H29A  C29  N2    109.70  3.000
 ITL  H29   C29  N2    111.64  3.000
 ITL  C30   C29  N2    112.69  3.000
 ITL  H30A  C30  H30   105.66  3.000
 ITL  H30A  C30  C29   107.33  3.000
 ITL  H30   C30  C29   108.33  3.000
 ITL  H30A  C30  N3    108.55  3.000
 ITL  H30   C30  N3    110.91  3.000
 ITL  C29   C30  N3    115.55  3.000
 ITL  H37A  C37  H37   106.04  3.000
 ITL  H37A  C37  C38   109.44  3.000
 ITL  H37   C37  C38   105.09  3.000
 ITL  H37A  C37  N3    110.58  3.000
 ITL  H37   C37  N3    107.91  3.000
 ITL  C38   C37  N3    117.08  3.000
 ITL  O10   C38  O11   126.70  3.000
 ITL  O10   C38  C37   117.04  3.000
 ITL  O11   C38  C37   116.16  3.000
 ITL  H31A  C31  H31   105.78  3.000
 ITL  H31A  C31  C32   108.64  3.000
 ITL  H31   C31  C32   105.29  3.000
 ITL  H31A  C31  N3    112.04  3.000
 ITL  H31   C31  N3    108.22  3.000
 ITL  C32   C31  N3    116.16  3.000
 ITL  O4    C32  O13   126.84  3.000
 ITL  O13   C32  C31   114.66  3.000
 ITL  O4    C32  C31   118.43  3.000
 ITL  H28A  C28  H28   105.32  3.000
 ITL  H28A  C28  C27   105.92  3.000
 ITL  H28   C28  C27   107.36  3.000
 ITL  H28A  C28  N2    108.30  3.000
 ITL  H28   C28  N2    111.58  3.000
 ITL  C27   C28  N2    117.57  3.000
 ITL  H27A  C27  H27   104.71  3.000
 ITL  H27A  C27  C28   110.39  3.000
 ITL  H27   C27  C28   105.62  3.000
 ITL  H27A  C27  N1    111.04  3.000
 ITL  H27   C27  N1    109.28  3.000
 ITL  C28   C27  N1    115.13  3.000
 ITL  H33A  C33  H33   105.71  3.000
 ITL  H33A  C33  C34   108.22  3.000
 ITL  H33   C33  C34   106.14  3.000
 ITL  H33A  C33  N1    111.68  3.000
 ITL  H33   C33  N1    108.31  3.000
 ITL  C34   C33  N1    116.15  3.000
 ITL  O7    C34  C33   114.97  3.000
 ITL  O7    C34  O6    126.45  3.000
 ITL  C33   C34  O6    118.50  3.000
 ITL  H26A  C26  H26   105.32  3.000
 ITL  H26A  C26  C25   107.39  3.000
 ITL  H26   C26  C25   106.13  3.000
 ITL  H26A  C26  N1    111.71  3.000
 ITL  H26   C26  N1    108.08  3.000
 ITL  C25   C26  N1    117.41  3.000
 ITL  O3    C25  O12   126.35  3.000
 ITL  O12   C25  C26   114.26  3.000
 ITL  O3    C25  C26   119.35  3.000
 ITL  H23A  C23  H23   105.15  3.000
 ITL  H23A  C23  C22   111.18  3.000
 ITL  H23   C23  C22   108.60  3.000
 ITL  H23A  C23  C24   108.28  3.000
 ITL  H23   C23  C24   107.18  3.000
 ITL  C22   C23  C24   115.85  3.000
 ITL  C26   N1   C33   111.49  3.000
 ITL  C33   N1   C27   111.18  3.000
 ITL  C26   N1   C27   111.97  3.000
 ITL  C31   N3   C37   110.22  3.000
 ITL  C31   N3   C30   110.56  3.000
 ITL  C37   N3   C30   111.37  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
 ITL  CONST_01  O    C41  N4   C3      0.00   0.0  0
 ITL  CONST_02  C40  C41  N4   C3    180.00   0.0  0
 ITL  CONST_03  HN4  N4   C41  O     180.00   0.0  0
 ITL  Var_01    C5   C6   C7   C8     54.22  30.0  1
 ITL  Var_02    C14  C15  C16  C17     9.81  30.0  1
 ITL  Var_03    C9   C11  C12  C13   -54.80  30.0  1
 ITL  Var_04    C3   C2   C1   C10    57.42  30.0  1
 ITL  Var_05    N1   C33  C34  O6     26.56  30.0  3
 ITL  Var_06    N2   C28  C27  N1    -72.25  30.0  1
 ITL  Var_07    O3   C25  C26  N1     15.50  30.0  3
 ITL  Var_08    O11  C38  C37  N3   -136.13  30.0  2
 ITL  Var_09    N2   C29  C30  N3    -74.89  30.0  2
 ITL  Var_10    O4   C32  C31  N3     21.45  30.0  3
 ITL  Var_11    C22  C23  C24  O1    -23.08  30.0  3
 ITL  Var_12    C20  C22  C23  C24   173.80  30.0  3
 ITL  Var_13    C39  C40  C41  N4   -101.73  30.0  3
 ITL  Var_14    C35  C39  C40  C41  -177.33  30.0  3
 ITL  Var_15    C30  C29  N2   C35   136.84  30.0  2
 ITL  Var_16    C27  C28  N2   C35   -81.18  30.0  3
 ITL  Var_17    C37  N3   C30  C29   -79.66  30.0  3
 ITL  Var_18    C38  C37  N3   C30    81.11  30.0  1
 ITL  Var_19    C32  C31  N3   C30  -166.00  30.0  3
 ITL  Var_20    C26  N1   C27  C28   111.95  30.0  3
 ITL  Var_21    C25  C26  N1   C27  -169.18  30.0  3
 ITL  Var_22    C34  C33  N1   C27    67.27  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
 ITL  chir_01  C8   C9   C14  C7   positiv
 ITL  chir_02  C5   C10  C4   C6   negativ
 ITL  chir_03  C20  C22  C21  C17  negativ
 ITL  chir_04  C17  C20  C13  C16  positiv
 ITL  chir_05  C14  C13  C15  C8   negativ
 ITL  chir_06  C13  C12  C14  C17  negativ
 ITL  chir_07  C9   C10  C11  C8   negativ
 ITL  chir_08  C10  C9   C1   C5   negativ
 ITL  chir_09  C3   N4   C4   C2   positiv
 ITL  chir_10  C35  N2   C39  C36  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
 ITL  plan-1  C3   0.020
 ITL  plan-1  N4   0.020
 ITL  plan-1  C41  0.020
 ITL  plan-1  O    0.020
 ITL  plan-1  C40  0.020
 ITL  plan-1  HN4  0.020
 ITL  plan-2  O1   0.020
 ITL  plan-2  C24  0.020
 ITL  plan-2  O2   0.020
 ITL  plan-2  C23  0.020
 ITL  plan-3  C35  0.020
 ITL  plan-3  C36  0.020
 ITL  plan-3  O9   0.020
 ITL  plan-3  O8   0.020
 ITL  plan-4  C37  0.020
 ITL  plan-4  C38  0.020
 ITL  plan-4  O11  0.020
 ITL  plan-4  O10  0.020
 ITL  plan-5  C31  0.020
 ITL  plan-5  C32  0.020
 ITL  plan-5  O13  0.020
 ITL  plan-5  O4   0.020
 ITL  plan-6  O6   0.020
 ITL  plan-6  C33  0.020
 ITL  plan-6  C34  0.020
 ITL  plan-6  O7   0.020
 ITL  plan-7  C26  0.020
 ITL  plan-7  C25  0.020
 ITL  plan-7  O12  0.020
 ITL  plan-7  O3   0.020

