# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 02:34:22 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: "(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(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
 C3T  C3T  "(3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide"
  ligand  77  35  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C3T
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
 C3T  CAC  C  CH3   0  -0.633  -8.0572   0.8132   1.8411
 C3T  CBI  C  CT    0  -0.171  -7.8188   0.3445   0.3997
 C3T  CAD  C  CH3   0  -0.630  -8.1064  -1.1597   0.2965
 C3T  CAE  C  CH3   0  -0.665  -8.7963   1.0867  -0.5114
 C3T  CBB  C  CR6   0   0.185  -6.3650   0.6029   0.0197
 C3T  CAM  C  CR16  0  -0.295  -5.3364   0.0279   0.7753
 C3T  CAK  C  CR16  0  -0.277  -4.0044   0.2308   0.4630
 C3T  CAL  C  CR16  0  -0.325  -5.9906   1.3897  -1.0637
 C3T  CAJ  C  CR16  0  -0.292  -4.6505   1.5930  -1.3821
 C3T  CBA  C  CR6   0   0.094  -3.6396   1.0215  -0.6259
 C3T  CAP  C  CH2   0  -0.369  -2.1895   1.2497  -0.9668
 C3T  NAV  N  NH1   0  -0.629  -1.4695   0.0129  -1.1630
 C3T  CAY  C  C     0   0.589  -0.4921  -0.4310  -0.3570
 C3T  OAG  O  O     0  -0.482  -0.0638   0.1857   0.6048
 C3T  CBG  C  CH1   0  -0.218  -0.0015  -1.8407  -0.6885
 C3T  NBH  N  NT    0  -0.474   1.3952  -1.9769  -0.3173
 C3T  CAZ  C  C     0   0.597   2.2732  -1.2058  -0.9800
 C3T  OAH  O  O     0  -0.496   1.9020  -0.5025  -1.9126
 C3T  CAT  C  CH2   0  -0.476  -0.7101  -2.8818   0.1833
 C3T  CAS  C  CH2   0  -0.465   0.1583  -2.9415   1.4281
 C3T  CBE  C  CH1   0  -0.037   1.5826  -2.7869   0.8984
 C3T  CAR  C  CH2   0  -0.487   2.5153  -2.1569   1.9198
 C3T  CAQ  C  CH2   0  -0.438   3.9972  -2.3865   1.6311
 C3T  CBD  C  CH1   0  -0.295   4.3560  -2.3357   0.1482
 C3T  CAO  C  CH2   0  -0.128   5.8651  -2.3285  -0.0668
 C3T  OAI  O  OH1   0  -0.671   6.4287  -3.4624   0.5502
 C3T  CBF  C  CH1   0  -0.223   3.7542  -1.1418  -0.5910
 C3T  NAW  N  NH1   0  -0.637   3.9747   0.1119   0.0975
 C3T  C    C  C     0   0.543   4.4170   1.2397  -0.5013
 C3T  O    O  O     0  -0.476   4.8954   1.2615  -1.6218
 C3T  CA   C  CH1   0  -0.195   4.2832   2.4859   0.3706
 C3T  CB   C  CH2   0  -0.441   2.7969   2.7962   0.6190
 C3T  CAA  C  CH3   0  -0.664   2.0002   3.0521  -0.6503
 C3T  N    N  NH1   0  -0.593   4.9546   3.5982  -0.2621
 C3T  CAB  C  CH3   0  -0.528   5.2321   4.6952   0.6415
 C3T  H1   H  HCH3  0   0.228  -7.8587   1.8817   1.9441
 C3T  H2   H  HCH3  0   0.227  -9.0946   0.6357   2.1332
 C3T  H3   H  HCH3  0   0.228  -7.4228   0.2865   2.5550
 C3T  H4   H  HCH3  0   0.227  -9.1462  -1.3657   0.5578
 C3T  H5   H  HCH3  0   0.228  -7.9374  -1.5233  -0.7188
 C3T  H6   H  HCH3  0   0.227  -7.4764  -1.7430   0.9692
 C3T  H7   H  HCH3  0   0.230  -8.6619   2.1688  -0.4592
 C3T  H8   H  HCH3  0   0.230  -8.6982   0.7832  -1.5551
 C3T  H9   H  HCH3  0   0.237  -9.8203   0.8683  -0.2051
 C3T  H10  H  HCR6  0   0.244  -5.5762  -0.5910   1.6317
 C3T  H11  H  HCR6  0   0.243  -3.2401  -0.2292   1.0794
 C3T  H12  H  HCR6  0   0.249  -6.7391   1.8607  -1.6865
 C3T  H13  H  HCR6  0   0.248  -4.3980   2.2062  -2.2398
 C3T  H14  H  HCH2  0   0.263  -2.1144   1.8626  -1.8677
 C3T  H15  H  HCH2  0   0.266  -1.6915   1.8000  -0.1687
 C3T  H16  H  HNH1  0   0.400  -1.7581  -0.5663  -1.9353
 C3T  H17  H  HCH1  0   0.283  -0.1453  -2.0500  -1.7507
 C3T  H18  H  HCH2  0   0.260  -1.7491  -2.6214   0.3863
 C3T  H19  H  HCH2  0   0.259  -0.7094  -3.8423  -0.3351
 C3T  H20  H  HCH2  0   0.243  -0.0766  -2.1173   2.1050
 C3T  H21  H  HCH2  0   0.257   0.0479  -3.8704   1.9865
 C3T  H22  H  HCH1  0   0.255   1.9627  -3.7746   0.6118
 C3T  H23  H  HCH2  0   0.234   2.2570  -1.0962   1.9984
 C3T  H24  H  HCH2  0   0.260   2.2813  -2.5815   2.8986
 C3T  H25  H  HCH2  0   0.232   4.5978  -1.6596   2.1863
 C3T  H26  H  HCH2  0   0.251   4.2804  -3.3660   2.0184
 C3T  H27  H  HCH1  0   0.256   3.9639  -3.2353  -0.3418
 C3T  H28  H  HCH2  0   0.206   6.0696  -2.3215  -1.1462
 C3T  H29  H  HCH2  0   0.196   6.2824  -1.3993   0.3446
 C3T  H30  H  HOH1  0   0.456   7.3844  -3.4057   0.4644
 C3T  H31  H  HCH1  0   0.289   4.2663  -1.0574  -1.5509
 C3T  H32  H  HNH1  0   0.404   3.5839   0.2049   1.0218
 C3T  H33  H  HCH1  0   0.240   4.7332   2.2439   1.3511
 C3T  H34  H  HCH2  0   0.228   2.3424   1.9723   1.1742
 C3T  H35  H  HCH2  0   0.238   2.7331   3.6607   1.2831
 C3T  H36  H  HCH3  0   0.224   0.9697   3.3117  -0.4081
 C3T  H37  H  HCH3  0   0.217   2.4300   3.8705  -1.2265
 C3T  H38  H  HCH3  0   0.234   1.9669   2.1665  -1.2850
 C3T  H39  H  HNH1  0   0.349   5.8219   3.2815  -0.6738
 C3T  H41  H  HCH3  0   0.236   5.8518   5.4326   0.1323
 C3T  H42  H  HCH3  0   0.224   4.3119   5.2002   0.9390
 C3T  H43  H  HCH3  0   0.194   5.7532   4.3954   1.5622

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
 C3T  CAD  CBI  single    1.535  0.020  1.535
 C3T  CAC  CBI  single    1.534  0.020  1.534
 C3T  CBI  CBB  single    1.525  0.020  1.525
 C3T  CBI  CAE  single    1.528  0.020  1.528
 C3T  CBB  CAM  aromatic  1.400  0.020  1.400
 C3T  CBB  CAL  aromatic  1.390  0.020  1.390
 C3T  CAM  CAK  aromatic  1.383  0.020  1.383
 C3T  CAL  CAJ  aromatic  1.392  0.020  1.392
 C3T  CAK  CBA  aromatic  1.394  0.020  1.394
 C3T  CAJ  CBA  aromatic  1.386  0.020  1.386
 C3T  CBA  CAP  single    1.507  0.020  1.507
 C3T  CAP  NAV  single    1.444  0.020  1.444
 C3T  NAV  CAY  single    1.342  0.020  1.342
 C3T  OAG  CAY  double    1.220  0.020  1.220
 C3T  CAY  CBG  single    1.529  0.020  1.529
 C3T  CBG  CAT  single    1.532  0.020  1.532
 C3T  CBG  NBH  single    1.452  0.020  1.452
 C3T  CAT  CAS  single    1.519  0.020  1.519
 C3T  OAH  CAZ  double    1.226  0.020  1.226
 C3T  OAI  CAO  single    1.409  0.020  1.409
 C3T  NBH  CAZ  single    1.343  0.020  1.343
 C3T  NBH  CBE  single    1.473  0.020  1.473
 C3T  CAQ  CAR  single    1.527  0.020  1.527
 C3T  CAQ  CBD  single    1.527  0.020  1.527
 C3T  CAZ  CBF  single    1.533  0.020  1.533
 C3T  CAR  CBE  single    1.520  0.020  1.520
 C3T  CAS  CBE  single    1.527  0.020  1.527
 C3T  CAO  CBD  single    1.524  0.020  1.524
 C3T  CBD  CBF  single    1.528  0.020  1.528
 C3T  CBF  NAW  single    1.447  0.020  1.447
 C3T  NAW  C    single    1.351  0.020  1.351
 C3T  CAA  CB   single    1.520  0.020  1.520
 C3T  C    CA   single    1.527  0.020  1.527
 C3T  C    O    double    1.219  0.020  1.219
 C3T  CA   N    single    1.445  0.020  1.445
 C3T  CA   CB   single    1.539  0.020  1.539
 C3T  N    CAB  single    1.448  0.020  1.448
 C3T  CAC  H1   single    0.970  0.020  1.090
 C3T  CAC  H2   single    0.970  0.020  1.090
 C3T  CAC  H3   single    0.970  0.020  1.090
 C3T  CAD  H4   single    0.970  0.020  1.090
 C3T  CAD  H5   single    0.970  0.020  1.090
 C3T  CAD  H6   single    0.970  0.020  1.090
 C3T  CAE  H7   single    0.970  0.020  1.090
 C3T  CAE  H8   single    0.970  0.020  1.090
 C3T  CAE  H9   single    0.970  0.020  1.090
 C3T  CAM  H10  single    0.930  0.020  1.080
 C3T  CAK  H11  single    0.930  0.020  1.080
 C3T  CAL  H12  single    0.930  0.020  1.080
 C3T  CAJ  H13  single    0.930  0.020  1.080
 C3T  CAP  H14  single    0.970  0.020  1.090
 C3T  CAP  H15  single    0.970  0.020  1.090
 C3T  NAV  H16  single    0.860  0.020  1.020
 C3T  CBG  H17  single    0.970  0.020  1.090
 C3T  CAT  H18  single    0.970  0.020  1.090
 C3T  CAT  H19  single    0.970  0.020  1.090
 C3T  CAS  H20  single    0.970  0.020  1.090
 C3T  CAS  H21  single    0.970  0.020  1.090
 C3T  CBE  H22  single    0.970  0.020  1.090
 C3T  CAR  H23  single    0.970  0.020  1.090
 C3T  CAR  H24  single    0.970  0.020  1.090
 C3T  CAQ  H25  single    0.970  0.020  1.090
 C3T  CAQ  H26  single    0.970  0.020  1.090
 C3T  CBD  H27  single    0.970  0.020  1.090
 C3T  CAO  H28  single    0.970  0.020  1.090
 C3T  CAO  H29  single    0.970  0.020  1.090
 C3T  OAI  H30  single    0.850  0.020  0.980
 C3T  CBF  H31  single    0.970  0.020  1.090
 C3T  NAW  H32  single    0.860  0.020  1.020
 C3T  CA   H33  single    0.970  0.020  1.090
 C3T  CB   H34  single    0.970  0.020  1.090
 C3T  CB   H35  single    0.970  0.020  1.090
 C3T  CAA  H36  single    0.970  0.020  1.090
 C3T  CAA  H37  single    0.970  0.020  1.090
 C3T  CAA  H38  single    0.970  0.020  1.090
 C3T  N    H39  single    0.890  0.020  1.040
 C3T  CAB  H41  single    0.970  0.020  1.090
 C3T  CAB  H42  single    0.970  0.020  1.090
 C3T  CAB  H43  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
 C3T  H3   CAC  H2   107.40  3.000
 C3T  H3   CAC  H1   107.77  3.000
 C3T  H2   CAC  H1   107.85  3.000
 C3T  H3   CAC  CBI  112.15  3.000
 C3T  H2   CAC  CBI  110.44  3.000
 C3T  H1   CAC  CBI  111.06  3.000
 C3T  CBB  CBI  CAE  112.27  3.000
 C3T  CAE  CBI  CAD  108.42  3.000
 C3T  CBB  CBI  CAD  109.15  3.000
 C3T  CAE  CBI  CAC  108.20  3.000
 C3T  CBB  CBI  CAC  109.30  3.000
 C3T  CAD  CBI  CAC  109.48  3.000
 C3T  H6   CAD  H5   107.83  3.000
 C3T  H6   CAD  H4   107.55  3.000
 C3T  H5   CAD  H4   107.89  3.000
 C3T  H6   CAD  CBI  111.99  3.000
 C3T  H5   CAD  CBI  111.10  3.000
 C3T  H4   CAD  CBI  110.32  3.000
 C3T  H9   CAE  H8   107.29  3.000
 C3T  H9   CAE  H7   107.49  3.000
 C3T  H8   CAE  H7   108.07  3.000
 C3T  H9   CAE  CBI  109.62  3.000
 C3T  H8   CAE  CBI  112.18  3.000
 C3T  H7   CAE  CBI  111.97  3.000
 C3T  CAL  CBB  CAM  117.08  3.000
 C3T  CAL  CBB  CBI  123.15  3.000
 C3T  CAM  CBB  CBI  119.77  3.000
 C3T  H10  CAM  CAK  118.38  3.000
 C3T  H10  CAM  CBB  119.91  3.000
 C3T  CAK  CAM  CBB  121.71  3.000
 C3T  H11  CAK  CBA  120.01  3.000
 C3T  H11  CAK  CAM  119.23  3.000
 C3T  CBA  CAK  CAM  120.76  3.000
 C3T  H12  CAL  CAJ  118.08  3.000
 C3T  H12  CAL  CBB  120.58  3.000
 C3T  CAJ  CAL  CBB  121.33  3.000
 C3T  H13  CAJ  CBA  119.67  3.000
 C3T  H13  CAJ  CAL  119.19  3.000
 C3T  CBA  CAJ  CAL  121.14  3.000
 C3T  CAP  CBA  CAJ  121.07  3.000
 C3T  CAP  CBA  CAK  120.95  3.000
 C3T  CAJ  CBA  CAK  117.98  3.000
 C3T  H15  CAP  H14  106.82  3.000
 C3T  H15  CAP  NAV  107.70  3.000
 C3T  H14  CAP  NAV  109.52  3.000
 C3T  H15  CAP  CBA  110.51  3.000
 C3T  H14  CAP  CBA  109.74  3.000
 C3T  NAV  CAP  CBA  112.38  3.000
 C3T  H16  NAV  CAY  118.60  3.000
 C3T  H16  NAV  CAP  116.97  3.000
 C3T  CAY  NAV  CAP  124.37  3.000
 C3T  CBG  CAY  OAG  121.62  3.000
 C3T  CBG  CAY  NAV  114.10  3.000
 C3T  OAG  CAY  NAV  124.17  3.000
 C3T  H17  CBG  CAT  111.25  3.000
 C3T  H17  CBG  NBH  110.94  3.000
 C3T  CAT  CBG  NBH  103.64  3.000
 C3T  H17  CBG  CAY  110.20  3.000
 C3T  NBH  CBG  CAY  109.86  3.000
 C3T  CAT  CBG  CAY  110.78  3.000
 C3T  CBE  NBH  CAZ  129.77  3.000
 C3T  CBE  NBH  CBG  112.65  3.000
 C3T  CAZ  NBH  CBG  116.67  3.000
 C3T  CBF  CAZ  OAH  117.50  3.000
 C3T  CBF  CAZ  NBH  122.03  3.000
 C3T  OAH  CAZ  NBH  120.45  3.000
 C3T  H19  CAT  H18  107.41  3.000
 C3T  H19  CAT  CAS  110.75  3.000
 C3T  H18  CAT  CAS  113.68  3.000
 C3T  H19  CAT  CBG  109.12  3.000
 C3T  H18  CAT  CBG  112.62  3.000
 C3T  CAS  CAT  CBG  103.22  3.000
 C3T  H21  CAS  H20  107.70  3.000
 C3T  H21  CAS  CBE  111.01  3.000
 C3T  H20  CAS  CBE  109.83  3.000
 C3T  H21  CAS  CAT  113.30  3.000
 C3T  H20  CAS  CAT  110.81  3.000
 C3T  CBE  CAS  CAT  104.18  3.000
 C3T  H22  CBE  CAR  109.65  3.000
 C3T  H22  CBE  CAS  108.83  3.000
 C3T  CAR  CBE  CAS  112.41  3.000
 C3T  H22  CBE  NBH  108.89  3.000
 C3T  CAS  CBE  NBH  102.90  3.000
 C3T  CAR  CBE  NBH  113.88  3.000
 C3T  H24  CAR  H23  105.18  3.000
 C3T  H24  CAR  CAQ  108.59  3.000
 C3T  H23  CAR  CAQ  112.85  3.000
 C3T  H24  CAR  CBE  108.04  3.000
 C3T  H23  CAR  CBE  107.77  3.000
 C3T  CAQ  CAR  CBE  113.97  3.000
 C3T  H26  CAQ  H25  105.90  3.000
 C3T  H26  CAQ  CBD  108.29  3.000
 C3T  H25  CAQ  CBD  109.98  3.000
 C3T  H26  CAQ  CAR  108.65  3.000
 C3T  H25  CAQ  CAR  109.68  3.000
 C3T  CBD  CAQ  CAR  114.00  3.000
 C3T  H27  CBD  CBF  106.50  3.000
 C3T  H27  CBD  CAO  107.14  3.000
 C3T  CBF  CBD  CAO  108.55  3.000
 C3T  H27  CBD  CAQ  108.82  3.000
 C3T  CBF  CBD  CAQ  113.79  3.000
 C3T  CAO  CBD  CAQ  111.71  3.000
 C3T  H29  CAO  H28  106.97  3.000
 C3T  H29  CAO  OAI  111.40  3.000
 C3T  H28  CAO  OAI  111.16  3.000
 C3T  H29  CAO  CBD  109.10  3.000
 C3T  H28  CAO  CBD  108.84  3.000
 C3T  OAI  CAO  CBD  109.30  3.000
 C3T  H30  OAI  CAO  108.13  3.000
 C3T  H31  CBF  NAW  106.26  3.000
 C3T  H31  CBF  CBD  107.53  3.000
 C3T  NAW  CBF  CBD  112.75  3.000
 C3T  H31  CBF  CAZ  103.50  3.000
 C3T  NAW  CBF  CAZ  107.71  3.000
 C3T  CBD  CBF  CAZ  118.09  3.000
 C3T  H32  NAW  C    117.15  3.000
 C3T  H32  NAW  CBF  117.20  3.000
 C3T  C    NAW  CBF  124.20  3.000
 C3T  CA   C    O    123.02  3.000
 C3T  O    C    NAW  123.43  3.000
 C3T  CA   C    NAW  113.55  3.000
 C3T  H33  CA   N    111.57  3.000
 C3T  H33  CA   CB   107.10  3.000
 C3T  N    CA   CB   111.36  3.000
 C3T  H33  CA   C    106.99  3.000
 C3T  CB   CA   C    109.97  3.000
 C3T  N    CA   C    109.73  3.000
 C3T  H35  CB   H34  105.29  3.000
 C3T  H35  CB   CAA  110.11  3.000
 C3T  H34  CB   CAA  109.47  3.000
 C3T  H35  CB   CA   108.32  3.000
 C3T  H34  CB   CA   109.38  3.000
 C3T  CAA  CB   CA   113.91  3.000
 C3T  H38  CAA  H37  108.33  3.000
 C3T  H38  CAA  H36  107.10  3.000
 C3T  H37  CAA  H36  108.16  3.000
 C3T  H38  CAA  CB   111.43  3.000
 C3T  H37  CAA  CB   111.19  3.000
 C3T  H36  CAA  CB   110.48  3.000
 C3T  H39  N    CAB  109.09  3.000
 C3T  H39  N    CA   109.62  3.000
 C3T  CAB  N    CA   113.51  3.000
 C3T  H43  CAB  H42  107.31  3.000
 C3T  H43  CAB  H41  107.84  3.000
 C3T  H42  CAB  H41  107.09  3.000
 C3T  H43  CAB  N    114.00  3.000
 C3T  H42  CAB  N    111.05  3.000
 C3T  H41  CAB  N    109.27  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
 C3T  CONST_01  CBA  CAK  CAM  CBB     0.00   0.0  0
 C3T  CONST_02  CBA  CAJ  CAL  CBB     0.00   0.0  0
 C3T  CONST_03  CAJ  CAL  CBB  CAM     0.00   0.0  0
 C3T  CONST_04  CAJ  CBA  CAK  CAM     0.00   0.0  0
 C3T  CONST_05  CAL  CBB  CAM  CAK     0.00   0.0  0
 C3T  CONST_06  CAL  CAJ  CBA  CAK     0.00   0.0  0
 C3T  CONST_07  CAK  CAM  CBB  CBI   180.00   0.0  0
 C3T  CONST_08  CAJ  CAL  CBB  CBI   180.00   0.0  0
 C3T  CONST_09  CAP  CBA  CAK  CAM   180.00   0.0  0
 C3T  CONST_10  CAP  CBA  CAJ  CAL   180.00   0.0  0
 C3T  CONST_11  H11  CAK  CAM  CBB   180.00   0.0  0
 C3T  CONST_12  H13  CAJ  CAL  CBB   180.00   0.0  0
 C3T  CONST_13  H12  CAL  CBB  CAM   180.00   0.0  0
 C3T  CONST_14  H10  CAM  CBB  CAL   180.00   0.0  0
 C3T  CONST_15  CBG  CAY  NAV  CAP   180.00   0.0  0
 C3T  CONST_16  CA   C    NAW  CBF   180.00   0.0  0
 C3T  CONST_17  O    C    NAW  CBF     0.00   0.0  0
 C3T  CONST_18  H16  NAV  CAY  CBG     0.00   0.0  0
 C3T  CONST_19  OAG  CAY  NAV  CAP     0.00   0.0  0
 C3T  CONST_20  H32  NAW  C    O     180.00   0.0  0
 C3T  Var_01    CBE  CAS  CAT  CBG   -37.02  30.0  1
 C3T  Var_02    CAM  CBB  CBI  CAC    58.22  30.0  2
 C3T  Var_03    NAV  CAP  CBA  CAK    55.88  30.0  2
 C3T  Var_04    CAY  NAV  CAP  CBA  -113.13  30.0  3
 C3T  Var_05    H4   CAD  CBI  CBB  -179.58  30.0  3
 C3T  Var_06    H1   CAC  CBI  CBB    60.44  30.0  3
 C3T  Var_07    H7   CAE  CBI  CBB   -61.06  30.0  3
 C3T  Var_08    H41  CAB  N    CA    172.48  30.0  3
 C3T  Var_09    H36  CAA  CB   CA   -177.32  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
 C3T  chir_01  CBG  CAY  CAT  NBH  positiv
 C3T  chir_02  CBE  NBH  CAS  CAR  positiv
 C3T  chir_03  CBD  CAQ  CAO  CBF  positiv
 C3T  chir_04  CBF  NAW  CBD  CAZ  negativ
 C3T  chir_05  CA   N    C    CB   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
 C3T  plan-1  CBI  0.020
 C3T  plan-1  CBB  0.020
 C3T  plan-1  CAM  0.020
 C3T  plan-1  CAK  0.020
 C3T  plan-1  CAL  0.020
 C3T  plan-1  CAJ  0.020
 C3T  plan-1  CBA  0.020
 C3T  plan-1  CAP  0.020
 C3T  plan-1  H10  0.020
 C3T  plan-1  H11  0.020
 C3T  plan-1  H12  0.020
 C3T  plan-1  H13  0.020
 C3T  plan-2  CAP  0.020
 C3T  plan-2  NAV  0.020
 C3T  plan-2  CAY  0.020
 C3T  plan-2  OAG  0.020
 C3T  plan-2  CBG  0.020
 C3T  plan-2  H16  0.020
 C3T  plan-3  CBG  0.020
 C3T  plan-3  NBH  0.020
 C3T  plan-3  CAZ  0.020
 C3T  plan-3  OAH  0.020
 C3T  plan-3  CBE  0.020
 C3T  plan-3  CBF  0.020
 C3T  plan-4  CBF  0.020
 C3T  plan-4  NAW  0.020
 C3T  plan-4  C    0.020
 C3T  plan-4  O    0.020
 C3T  plan-4  CA   0.020
 C3T  plan-4  H32  0.020

