# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 17:48:14 2021
#   Inital geometry file: a 222 line input string
#   Ligand name: ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C
#
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
 TG3  TG3  'ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate'  ligand  97  45  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TG3
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
 TG3  C01  C  CH3   0  -0.688  15.6569  25.0500   -9.5454
 TG3  C02  C  CH2   0  -0.181  15.6856  25.6528   -8.1617
 TG3  O03  O  O2    0  -0.460  16.4212  26.8841   -8.2350
 TG3  C04  C  C     0   0.610  16.5657  27.5952   -7.1247
 TG3  O05  O  O     0  -0.455  16.0971  27.2713   -6.0614
 TG3  C06  C  CH2   0  -0.592  17.3878  28.8323   -7.3683
 TG3  C07  C  CH2   0  -0.410  17.4115  29.7827   -6.1829
 TG3  C08  C  CH1   0  -0.110  18.3317  30.9790   -6.4168
 TG3  C09  C  CH2   0  -0.414  18.3854  31.8846   -5.1852
 TG3  C10  C  CH1   0  -0.435  19.2928  33.0908   -5.3638
 TG3  C11  C  CH2   0  -0.473  20.7731  32.7904   -5.5970
 TG3  C12  C  CH2   0  -0.264  21.4838  34.0240   -5.0400
 TG3  N13  N  NH1   0  -0.627  20.5672  34.4689   -4.0134
 TG3  C14  C  C     0   0.572  19.3133  34.0055   -4.1497
 TG3  O15  O  O     0  -0.497  18.3624  34.2840   -3.4364
 TG3  N16  N  NH1   0  -0.623  17.9183  31.7313   -7.5869
 TG3  C17  C  C     0   0.571  18.6933  31.9652   -8.6541
 TG3  O18  O  O     0  -0.488  19.8285  31.5337   -8.7910
 TG3  C19  C  CH1   0  -0.204  18.0372  32.7827   -9.7685
 TG3  C20  C  CH2   0  -0.444  17.6424  31.8380  -10.9078
 TG3  C21  C  CH1   0  -0.233  16.5523  32.3567  -11.8485
 TG3  C22  C  CH3   0  -0.653  16.2464  31.2900  -12.8956
 TG3  C23  C  CH3   0  -0.665  16.8933  33.6812  -12.5249
 TG3  N24  N  NH1   0  -0.629  18.9662  33.7908  -10.2255
 TG3  C25  C  C     0   0.579  19.3207  34.8219   -9.4515
 TG3  O26  O  O     0  -0.480  18.8303  35.0278   -8.3504
 TG3  C27  C  CH1   0  -0.223  20.3890  35.7560  -10.0039
 TG3  N28  N  NH1   0  -0.653  19.8907  37.1006   -9.8982
 TG3  C29  C  C     0   0.767  20.1667  38.0421  -10.8236
 TG3  O30  O  O     0  -0.499  20.6445  37.8417  -11.9177
 TG3  O31  O  O2    0  -0.487  19.8096  39.2535  -10.3740
 TG3  C32  C  CH2   0  -0.256  19.9205  40.3424  -11.2912
 TG3  C33  C  CR6   0   0.071  18.8542  40.3067  -12.3488
 TG3  C34  C  CR16  0  -0.286  19.1915  40.2589  -13.6965
 TG3  C35  C  CR16  0  -0.244  18.2032  40.2483  -14.6726
 TG3  C36  C  CR16  0  -0.265  16.8646  40.2696  -14.3062
 TG3  C37  C  CR16  0  -0.244  16.5188  40.3100  -12.9605
 TG3  C38  C  CR16  0  -0.283  17.5084  40.3325  -11.9885
 TG3  C39  C  CH1   0   0.071  21.7058  35.5604   -9.2185
 TG3  C40  C  CH3   0  -0.702  22.2931  34.1814   -9.4798
 TG3  O41  O  O2    0  -0.500  22.5904  36.5694   -9.6331
 TG3  C42  C  CT    0   0.195  23.3029  37.3247   -8.6500
 TG3  C43  C  CH3   0  -0.660  24.2079  38.2393   -9.4669
 TG3  C44  C  CH3   0  -0.677  22.3612  38.1740   -7.7954
 TG3  C45  C  CH3   0  -0.674  24.1543  36.4238   -7.7557
 TG3  H1   H  HCH3  0   0.239  15.1012  24.1132   -9.5140
 TG3  H2   H  HCH3  0   0.236  15.1622  25.7079  -10.2599
 TG3  H3   H  HCH3  0   0.236  16.6603  24.8308   -9.9103
 TG3  H4   H  HCH2  0   0.234  14.6732  25.8487   -7.8027
 TG3  H5   H  HCH2  0   0.234  16.1685  24.9771   -7.4526
 TG3  H6   H  HCH2  0   0.280  18.4046  28.5134   -7.6223
 TG3  H7   H  HCH2  0   0.274  17.0040  29.3305   -8.2620
 TG3  H8   H  HCH2  0   0.235  16.4000  30.1361   -5.9615
 TG3  H9   H  HCH2  0   0.245  17.7619  29.2614   -5.2903
 TG3  H10  H  HCH1  0   0.263  19.3356  30.6045   -6.6265
 TG3  H11  H  HCH2  0   0.236  17.3742  32.2231   -4.9397
 TG3  H12  H  HCH2  0   0.240  18.7300  31.2868   -4.3367
 TG3  H13  H  HCH1  0   0.298  18.9161  33.6998   -6.1949
 TG3  H14  H  HCH2  0   0.260  21.0157  32.6089   -6.6414
 TG3  H15  H  HCH2  0   0.244  21.0694  31.9056   -5.0273
 TG3  H16  H  HCH2  0   0.254  22.4655  33.7989   -4.6251
 TG3  H17  H  HCH2  0   0.221  21.6152  34.7929   -5.8101
 TG3  H18  H  HNH1  0   0.396  20.8049  35.1852   -3.3449
 TG3  H19  H  HNH1  0   0.397  17.0096  32.1693   -7.5546
 TG3  H20  H  HCH1  0   0.274  17.1368  33.2781   -9.3921
 TG3  H21  H  HCH2  0   0.257  17.2761  30.9087  -10.4610
 TG3  H22  H  HCH2  0   0.239  18.5381  31.5605  -11.4754
 TG3  H23  H  HCH1  0   0.226  15.6501  32.5092  -11.2452
 TG3  H24  H  HCH3  0   0.226  15.9880  30.3351  -12.4347
 TG3  H25  H  HCH3  0   0.229  15.4098  31.5897  -13.5281
 TG3  H26  H  HCH3  0   0.217  17.1097  31.1231  -13.5447
 TG3  H27  H  HCH3  0   0.233  16.9798  34.5026  -11.8143
 TG3  H28  H  HCH3  0   0.215  17.8327  33.6164  -13.0805
 TG3  H29  H  HCH3  0   0.232  16.1131  33.9513  -13.2386
 TG3  H30  H  HNH1  0   0.405  19.4435  33.6416  -11.1001
 TG3  H31  H  HCH1  0   0.279  20.5771  35.5478  -11.0596
 TG3  H32  H  HNH1  0   0.398  19.5484  37.3984   -8.9968
 TG3  H33  H  HCH2  0   0.252  20.9141  40.3722  -11.7415
 TG3  H34  H  HCH2  0   0.264  19.8126  41.2294  -10.6672
 TG3  H35  H  HCR6  0   0.251  20.2347  40.2288  -13.9871
 TG3  H36  H  HCR6  0   0.256  18.4786  40.2145  -15.7189
 TG3  H37  H  HCR6  0   0.258  16.0930  40.2560  -15.0648
 TG3  H38  H  HCR6  0   0.256  15.4764  40.3304  -12.6696
 TG3  H39  H  HCR6  0   0.255  17.2289  40.3747  -10.9422
 TG3  H40  H  HCH1  0   0.205  21.4679  35.6519   -8.1509
 TG3  H41  H  HCH3  0   0.245  21.5997  33.3868   -9.2046
 TG3  H42  H  HCH3  0   0.231  22.5341  34.0605  -10.5378
 TG3  H43  H  HCH3  0   0.247  23.2055  34.0306   -8.9046
 TG3  H44  H  HCH3  0   0.224  24.8037  38.8710   -8.8083
 TG3  H45  H  HCH3  0   0.231  24.8937  37.6619  -10.0896
 TG3  H46  H  HCH3  0   0.231  23.6210  38.8906  -10.1172
 TG3  H47  H  HCH3  0   0.224  21.6683  37.5714   -7.2047
 TG3  H48  H  HCH3  0   0.236  22.9399  38.7746   -7.0923
 TG3  H49  H  HCH3  0   0.233  21.7758  38.8581   -8.4102
 TG3  H50  H  HCH3  0   0.223  23.5474  35.7623   -7.1343
 TG3  H51  H  HCH3  0   0.236  24.8341  35.8072   -8.3456
 TG3  H52  H  HCH3  0   0.239  24.7559  37.0323   -7.0794

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
 TG3  C37  C36  aromatic  1.390  0.020  1.390
 TG3  C37  C38  aromatic  1.387  0.020  1.387
 TG3  C36  C35  aromatic  1.388  0.020  1.388
 TG3  C38  C33  aromatic  1.393  0.020  1.393
 TG3  C35  C34  aromatic  1.389  0.020  1.389
 TG3  C33  C34  aromatic  1.390  0.020  1.390
 TG3  C33  C32  single    1.502  0.020  1.502
 TG3  C22  C21  single    1.526  0.020  1.526
 TG3  O30  C29  double    1.211  0.020  1.211
 TG3  C32  O31  single    1.428  0.020  1.428
 TG3  O31  C29  single    1.341  0.020  1.341
 TG3  C29  N28  single    1.349  0.020  1.349
 TG3  C23  C21  single    1.526  0.020  1.526
 TG3  C21  C20  single    1.530  0.020  1.530
 TG3  C43  C42  single    1.524  0.020  1.524
 TG3  C20  C19  single    1.532  0.020  1.532
 TG3  O41  C42  single    1.430  0.020  1.430
 TG3  O41  C39  single    1.404  0.020  1.404
 TG3  N24  C19  single    1.445  0.020  1.445
 TG3  N24  C25  single    1.337  0.020  1.337
 TG3  C27  N28  single    1.438  0.020  1.438
 TG3  C27  C39  single    1.546  0.020  1.546
 TG3  C27  C25  single    1.523  0.020  1.523
 TG3  C42  C44  single    1.529  0.020  1.529
 TG3  C42  C45  single    1.528  0.020  1.528
 TG3  C19  C17  single    1.530  0.020  1.530
 TG3  C39  C40  single    1.521  0.020  1.521
 TG3  C01  C02  single    1.510  0.020  1.510
 TG3  C25  O26  double    1.223  0.020  1.223
 TG3  O18  C17  double    1.222  0.020  1.222
 TG3  C17  N16  single    1.340  0.020  1.340
 TG3  C02  O03  single    1.436  0.020  1.436
 TG3  O03  C04  single    1.326  0.020  1.326
 TG3  N16  C08  single    1.451  0.020  1.451
 TG3  C06  C04  single    1.505  0.020  1.505
 TG3  C06  C07  single    1.519  0.020  1.519
 TG3  C04  O05  double    1.206  0.020  1.206
 TG3  C08  C07  single    1.527  0.020  1.527
 TG3  C08  C09  single    1.530  0.020  1.530
 TG3  C11  C12  single    1.529  0.020  1.529
 TG3  C11  C10  single    1.528  0.020  1.528
 TG3  C12  N13  single    1.446  0.020  1.446
 TG3  C10  C09  single    1.520  0.020  1.520
 TG3  C10  C14  single    1.520  0.020  1.520
 TG3  N13  C14  single    1.344  0.020  1.344
 TG3  C14  O15  double    1.221  0.020  1.221
 TG3  C01  H1   single    0.970  0.020  1.090
 TG3  C01  H2   single    0.970  0.020  1.090
 TG3  C01  H3   single    0.970  0.020  1.090
 TG3  C02  H4   single    0.970  0.020  1.090
 TG3  C02  H5   single    0.970  0.020  1.090
 TG3  C06  H6   single    0.970  0.020  1.090
 TG3  C06  H7   single    0.970  0.020  1.090
 TG3  C07  H8   single    0.970  0.020  1.090
 TG3  C07  H9   single    0.970  0.020  1.090
 TG3  C08  H10  single    0.970  0.020  1.090
 TG3  C09  H11  single    0.970  0.020  1.090
 TG3  C09  H12  single    0.970  0.020  1.090
 TG3  C10  H13  single    0.970  0.020  1.090
 TG3  C11  H14  single    0.970  0.020  1.090
 TG3  C11  H15  single    0.970  0.020  1.090
 TG3  C12  H16  single    0.970  0.020  1.090
 TG3  C12  H17  single    0.970  0.020  1.090
 TG3  N13  H18  single    0.860  0.020  1.020
 TG3  N16  H19  single    0.860  0.020  1.020
 TG3  C19  H20  single    0.970  0.020  1.090
 TG3  C20  H21  single    0.970  0.020  1.090
 TG3  C20  H22  single    0.970  0.020  1.090
 TG3  C21  H23  single    0.970  0.020  1.090
 TG3  C22  H24  single    0.970  0.020  1.090
 TG3  C22  H25  single    0.970  0.020  1.090
 TG3  C22  H26  single    0.970  0.020  1.090
 TG3  C23  H27  single    0.970  0.020  1.090
 TG3  C23  H28  single    0.970  0.020  1.090
 TG3  C23  H29  single    0.970  0.020  1.090
 TG3  N24  H30  single    0.860  0.020  1.020
 TG3  C27  H31  single    0.970  0.020  1.090
 TG3  N28  H32  single    0.860  0.020  1.020
 TG3  C32  H33  single    0.970  0.020  1.090
 TG3  C32  H34  single    0.970  0.020  1.090
 TG3  C34  H35  single    0.930  0.020  1.080
 TG3  C35  H36  single    0.930  0.020  1.080
 TG3  C36  H37  single    0.930  0.020  1.080
 TG3  C37  H38  single    0.930  0.020  1.080
 TG3  C38  H39  single    0.930  0.020  1.080
 TG3  C39  H40  single    0.970  0.020  1.090
 TG3  C40  H41  single    0.970  0.020  1.090
 TG3  C40  H42  single    0.970  0.020  1.090
 TG3  C40  H43  single    0.970  0.020  1.090
 TG3  C43  H44  single    0.970  0.020  1.090
 TG3  C43  H45  single    0.970  0.020  1.090
 TG3  C43  H46  single    0.970  0.020  1.090
 TG3  C44  H47  single    0.970  0.020  1.090
 TG3  C44  H48  single    0.970  0.020  1.090
 TG3  C44  H49  single    0.970  0.020  1.090
 TG3  C45  H50  single    0.970  0.020  1.090
 TG3  C45  H51  single    0.970  0.020  1.090
 TG3  C45  H52  single    0.970  0.020  1.090

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
 TG3  H3   C01  H2   108.65  3.000
 TG3  H3   C01  H1   107.83  3.000
 TG3  H2   C01  H1   107.83  3.000
 TG3  H3   C01  C02  111.70  3.000
 TG3  H2   C01  C02  111.62  3.000
 TG3  H1   C01  C02  109.06  3.000
 TG3  H5   C02  H4   107.91  3.000
 TG3  H5   C02  O03  109.69  3.000
 TG3  H4   C02  O03  109.75  3.000
 TG3  H5   C02  C01  110.89  3.000
 TG3  H4   C02  C01  110.82  3.000
 TG3  O03  C02  C01  107.77  3.000
 TG3  C04  O03  C02  118.21  3.000
 TG3  C06  C04  O05  125.13  3.000
 TG3  O05  C04  O03  123.47  3.000
 TG3  C06  C04  O03  111.39  3.000
 TG3  H7   C06  H6   105.61  3.000
 TG3  H7   C06  C07  111.00  3.000
 TG3  H6   C06  C07  110.39  3.000
 TG3  H7   C06  C04  108.37  3.000
 TG3  H6   C06  C04  107.77  3.000
 TG3  C07  C06  C04  113.35  3.000
 TG3  H9   C07  H8   106.60  3.000
 TG3  H9   C07  C08  107.82  3.000
 TG3  H8   C07  C08  109.57  3.000
 TG3  H9   C07  C06  110.14  3.000
 TG3  H8   C07  C06  110.21  3.000
 TG3  C08  C07  C06  112.32  3.000
 TG3  H10  C08  N16  106.56  3.000
 TG3  H10  C08  C09  108.99  3.000
 TG3  N16  C08  C09  110.63  3.000
 TG3  H10  C08  C07  108.34  3.000
 TG3  C09  C08  C07  111.19  3.000
 TG3  N16  C08  C07  110.97  3.000
 TG3  H12  C09  H11  106.63  3.000
 TG3  H12  C09  C10  109.68  3.000
 TG3  H11  C09  C10  109.42  3.000
 TG3  H12  C09  C08  108.19  3.000
 TG3  H11  C09  C08  109.35  3.000
 TG3  C10  C09  C08  113.34  3.000
 TG3  H13  C10  C14  106.00  3.000
 TG3  H13  C10  C11  109.03  3.000
 TG3  C14  C10  C11  103.12  3.000
 TG3  H13  C10  C09  108.94  3.000
 TG3  C14  C10  C09  113.06  3.000
 TG3  C11  C10  C09  116.11  3.000
 TG3  H15  C11  H14  107.75  3.000
 TG3  H15  C11  C12  109.71  3.000
 TG3  H14  C11  C12  112.39  3.000
 TG3  H15  C11  C10  110.01  3.000
 TG3  H14  C11  C10  113.29  3.000
 TG3  C12  C11  C10  103.65  3.000
 TG3  H17  C12  H16  107.73  3.000
 TG3  H17  C12  N13  111.03  3.000
 TG3  H16  C12  N13  111.36  3.000
 TG3  H17  C12  C11  111.46  3.000
 TG3  H16  C12  C11  113.02  3.000
 TG3  N13  C12  C11  102.25  3.000
 TG3  H18  N13  C14  122.15  3.000
 TG3  H18  N13  C12  122.67  3.000
 TG3  C14  N13  C12  114.41  3.000
 TG3  O15  C14  N13  126.08  3.000
 TG3  O15  C14  C10  126.39  3.000
 TG3  N13  C14  C10  107.52  3.000
 TG3  H19  N16  C17  118.07  3.000
 TG3  H19  N16  C08  117.11  3.000
 TG3  C17  N16  C08  124.61  3.000
 TG3  C19  C17  O18  120.36  3.000
 TG3  O18  C17  N16  124.40  3.000
 TG3  C19  C17  N16  115.18  3.000
 TG3  H20  C19  N24  108.78  3.000
 TG3  H20  C19  C20  108.84  3.000
 TG3  N24  C19  C20  111.15  3.000
 TG3  H20  C19  C17  110.13  3.000
 TG3  N24  C19  C17  109.11  3.000
 TG3  C20  C19  C17  108.83  3.000
 TG3  H22  C20  H21  105.66  3.000
 TG3  H22  C20  C21  110.46  3.000
 TG3  H21  C20  C21  107.48  3.000
 TG3  H22  C20  C19  109.31  3.000
 TG3  H21  C20  C19  107.84  3.000
 TG3  C21  C20  C19  115.57  3.000
 TG3  H23  C21  C23  107.89  3.000
 TG3  H23  C21  C22  108.06  3.000
 TG3  C23  C21  C22  110.33  3.000
 TG3  H23  C21  C20  107.17  3.000
 TG3  C23  C21  C20  114.05  3.000
 TG3  C22  C21  C20  109.13  3.000
 TG3  H26  C22  H25  107.66  3.000
 TG3  H26  C22  H24  107.72  3.000
 TG3  H25  C22  H24  107.68  3.000
 TG3  H26  C22  C21  110.85  3.000
 TG3  H25  C22  C21  111.08  3.000
 TG3  H24  C22  C21  111.67  3.000
 TG3  H29  C23  H28  107.25  3.000
 TG3  H29  C23  H27  107.26  3.000
 TG3  H28  C23  H27  107.93  3.000
 TG3  H29  C23  C21  110.18  3.000
 TG3  H28  C23  C21  111.46  3.000
 TG3  H27  C23  C21  112.52  3.000
 TG3  H30  N24  C25  119.42  3.000
 TG3  H30  N24  C19  118.40  3.000
 TG3  C25  N24  C19  121.69  3.000
 TG3  C27  C25  O26  120.31  3.000
 TG3  O26  C25  N24  123.01  3.000
 TG3  C27  C25  N24  116.68  3.000
 TG3  H31  C27  C39  108.68  3.000
 TG3  H31  C27  N28  107.99  3.000
 TG3  C39  C27  N28  112.10  3.000
 TG3  H31  C27  C25  110.76  3.000
 TG3  C39  C27  C25  109.62  3.000
 TG3  N28  C27  C25  107.69  3.000
 TG3  H32  N28  C29  118.45  3.000
 TG3  H32  N28  C27  117.33  3.000
 TG3  C29  N28  C27  122.10  3.000
 TG3  O31  C29  O30  123.91  3.000
 TG3  O31  C29  N28  110.25  3.000
 TG3  O30  C29  N28  125.83  3.000
 TG3  C32  O31  C29  116.93  3.000
 TG3  H34  C32  H33  107.71  3.000
 TG3  H34  C32  C33  110.62  3.000
 TG3  H33  C32  C33  110.88  3.000
 TG3  H34  C32  O31  104.18  3.000
 TG3  H33  C32  O31  110.89  3.000
 TG3  C33  C32  O31  112.27  3.000
 TG3  C38  C33  C34  119.05  3.000
 TG3  C34  C33  C32  120.74  3.000
 TG3  C38  C33  C32  120.21  3.000
 TG3  H35  C34  C35  119.76  3.000
 TG3  H35  C34  C33  119.65  3.000
 TG3  C35  C34  C33  120.59  3.000
 TG3  H36  C35  C36  120.07  3.000
 TG3  H36  C35  C34  119.90  3.000
 TG3  C36  C35  C34  120.03  3.000
 TG3  H37  C36  C37  120.11  3.000
 TG3  H37  C36  C35  120.16  3.000
 TG3  C37  C36  C35  119.73  3.000
 TG3  H38  C37  C38  119.89  3.000
 TG3  H38  C37  C36  120.02  3.000
 TG3  C38  C37  C36  120.09  3.000
 TG3  H39  C38  C37  119.54  3.000
 TG3  H39  C38  C33  119.96  3.000
 TG3  C37  C38  C33  120.50  3.000
 TG3  H40  C39  O41  111.33  3.000
 TG3  H40  C39  C40  109.05  3.000
 TG3  O41  C39  C40  110.94  3.000
 TG3  H40  C39  C27  107.39  3.000
 TG3  C40  C39  C27  110.87  3.000
 TG3  O41  C39  C27  107.20  3.000
 TG3  H43  C40  H42  108.15  3.000
 TG3  H43  C40  H41  107.38  3.000
 TG3  H42  C40  H41  107.72  3.000
 TG3  H43  C40  C39  110.99  3.000
 TG3  H42  C40  C39  110.61  3.000
 TG3  H41  C40  C39  111.83  3.000
 TG3  C42  O41  C39  119.37  3.000
 TG3  C45  C42  C44  110.08  3.000
 TG3  C45  C42  C43  109.67  3.000
 TG3  C44  C42  C43  109.39  3.000
 TG3  C45  C42  O41  111.63  3.000
 TG3  C44  C42  O41  111.76  3.000
 TG3  C43  C42  O41  104.14  3.000
 TG3  H46  C43  H45  108.28  3.000
 TG3  H46  C43  H44  107.94  3.000
 TG3  H45  C43  H44  107.93  3.000
 TG3  H46  C43  C42  110.99  3.000
 TG3  H45  C43  C42  111.19  3.000
 TG3  H44  C43  C42  110.40  3.000
 TG3  H49  C44  H48  107.63  3.000
 TG3  H49  C44  H47  108.10  3.000
 TG3  H48  C44  H47  106.97  3.000
 TG3  H49  C44  C42  111.35  3.000
 TG3  H48  C44  C42  109.83  3.000
 TG3  H47  C44  C42  112.75  3.000
 TG3  H52  C45  H51  107.87  3.000
 TG3  H52  C45  H50  106.95  3.000
 TG3  H51  C45  H50  108.16  3.000
 TG3  H52  C45  C42  109.95  3.000
 TG3  H51  C45  C42  111.34  3.000
 TG3  H50  C45  C42  112.36  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
 TG3  CONST_01  C36  C37  C38  C33     0.00   0.0  0
 TG3  CONST_02  C36  C35  C34  C33     0.00   0.0  0
 TG3  CONST_03  C37  C36  C35  C34     0.00   0.0  0
 TG3  CONST_04  C37  C38  C33  C34     0.00   0.0  0
 TG3  CONST_05  C38  C37  C36  C35     0.00   0.0  0
 TG3  CONST_06  C38  C33  C34  C35     0.00   0.0  0
 TG3  CONST_07  C12  N13  C14  C10     0.00   0.0  0
 TG3  CONST_08  C37  C38  C33  C32   180.00   0.0  0
 TG3  CONST_09  C35  C34  C33  C32   180.00   0.0  0
 TG3  CONST_10  O15  C14  N13  C12   180.00   0.0  0
 TG3  CONST_11  H38  C37  C38  C33   180.00   0.0  0
 TG3  CONST_12  H36  C35  C34  C33   180.00   0.0  0
 TG3  CONST_13  H37  C36  C35  C34   180.00   0.0  0
 TG3  CONST_14  H39  C38  C33  C34   180.00   0.0  0
 TG3  CONST_15  H35  C34  C35  C36   180.00   0.0  0
 TG3  CONST_16  H18  N13  C14  C10   180.00   0.0  0
 TG3  CONST_17  C19  C17  N16  C08   180.00   0.0  0
 TG3  CONST_18  O18  C17  N16  C08     0.00   0.0  0
 TG3  CONST_19  C27  C25  N24  C19   180.00   0.0  0
 TG3  CONST_20  O26  C25  N24  C19     0.00   0.0  0
 TG3  CONST_21  H19  N16  C17  O18   180.00   0.0  0
 TG3  CONST_22  H30  N24  C25  O26   180.00   0.0  0
 TG3  Var_01    N13  C12  C11  C10    28.74  30.0  1
 TG3  Var_02    C14  N13  C12  C11   -19.90  30.0  1
 TG3  Var_03    C38  C33  C32  O31    58.53  30.0  2
 TG3  Var_04    C33  C32  O31  C29    73.08  30.0  1
 TG3  Var_05    C06  C04  O03  C02   178.56  30.0  3
 TG3  Var_06    C07  C06  C04  O03   171.51  30.0  1
 TG3  Var_07    C08  C07  C06  C04   175.87  30.0  3
 TG3  Var_08    C22  C21  C20  C19  -178.34  30.0  1
 TG3  Var_09    O30  C29  N28  C27    13.05  30.0  2
 TG3  Var_10    C43  C42  O41  C39   176.52  30.0  3
 TG3  Var_11    H1   C01  C02  O03  -179.92  30.0  3
 TG3  Var_12    H4   C02  O03  C04    58.76  30.0  1
 TG3  Var_13    H24  C22  C21  C20    54.61  30.0  3
 TG3  Var_14    H27  C23  C21  C20   -64.89  30.0  3
 TG3  Var_15    H44  C43  C42  O41   179.85  30.0  3
 TG3  Var_16    H47  C44  C42  O41    63.73  30.0  3
 TG3  Var_17    H50  C45  C42  O41   -66.27  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
 TG3  chir_01  C08  N16  C07  C09  positiv
 TG3  chir_02  C10  C14  C09  C11  positiv
 TG3  chir_03  C19  N24  C20  C17  negativ
 TG3  chir_04  C27  N28  C39  C25  negativ
 TG3  chir_05  C39  O41  C27  C40  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
 TG3  plan-1  O03  0.020
 TG3  plan-1  C04  0.020
 TG3  plan-1  O05  0.020
 TG3  plan-1  C06  0.020
 TG3  plan-2  C32  0.020
 TG3  plan-2  C33  0.020
 TG3  plan-2  C34  0.020
 TG3  plan-2  C35  0.020
 TG3  plan-2  C36  0.020
 TG3  plan-2  C37  0.020
 TG3  plan-2  C38  0.020
 TG3  plan-2  H35  0.020
 TG3  plan-2  H36  0.020
 TG3  plan-2  H37  0.020
 TG3  plan-2  H38  0.020
 TG3  plan-2  H39  0.020
 TG3  plan-3  C19  0.020
 TG3  plan-3  N24  0.020
 TG3  plan-3  C25  0.020
 TG3  plan-3  O26  0.020
 TG3  plan-3  C27  0.020
 TG3  plan-3  H30  0.020
 TG3  plan-4  C08  0.020
 TG3  plan-4  N16  0.020
 TG3  plan-4  C17  0.020
 TG3  plan-4  O18  0.020
 TG3  plan-4  C19  0.020
 TG3  plan-4  H19  0.020
 TG3  plan-5  C10  0.020
 TG3  plan-5  C12  0.020
 TG3  plan-5  N13  0.020
 TG3  plan-5  C14  0.020
 TG3  plan-5  O15  0.020
 TG3  plan-5  H18  0.020
 TG3  plan-6  N28  0.020
 TG3  plan-6  C29  0.020
 TG3  plan-6  O30  0.020
 TG3  plan-6  O31  0.020

