# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:29:51 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(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
 2TX  2TX  (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane  ligand  81  31  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2TX
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
 2TX  CBA  C  CH3   0  -0.686   12.0778  -1.7531   1.0389
 2TX  CAY  C  CT    0   0.236   10.7731  -1.7451   0.2841
 2TX  CBB  C  CH3   0  -0.692   10.2057  -3.1168   0.0251
 2TX  OAZ  O  O2    0  -0.512   10.7171  -0.8293  -0.8095
 2TX  CAX  C  CH1   0  -0.006    9.9285  -0.5489   0.3443
 2TX  CAW  C  CH2   0  -0.473    8.4346  -0.5284   0.1865
 2TX  CAV  C  CH2   0  -0.495    7.9648   0.6711  -0.6426
 2TX  CAT  C  C     0   0.119    6.4677   0.7364  -0.7881
 2TX  CAU  C  CH3   0  -0.741    5.8444  -0.4356  -1.4914
 2TX  CAS  C  C1    0  -0.270    5.7819   1.7756  -0.3043
 2TX  CAR  C  CH2   0  -0.492    4.3018   1.9899  -0.3355
 2TX  CAQ  C  CH2   0  -0.482    3.6728   1.8648   1.0631
 2TX  CAO  C  C     0   0.114    2.1744   2.0089   1.0372
 2TX  CAP  C  CH3   0  -0.735    1.6662   3.3479   0.5865
 2TX  CAN  C  C1    0  -0.272    1.3937   0.9777   1.3713
 2TX  CAM  C  CH2   0  -0.480   -0.0992   0.8933   1.3168
 2TX  CAL  C  CH2   0  -0.485   -0.5552  -0.1128   0.2470
 2TX  CAK  C  C1    0  -0.259   -2.0421  -0.2733   0.2123
 2TX  CAJ  C  C     0   0.100   -2.8862   0.1017  -0.7519
 2TX  CBC  C  CH3   0  -0.729   -2.4761   0.7527  -2.0402
 2TX  CAI  C  CH2   0  -0.484   -4.3698  -0.1068  -0.5908
 2TX  CAH  C  CH2   0  -0.489   -5.0980   1.1662  -0.1249
 2TX  CAG  C  C1    0  -0.270   -6.5859   1.0042  -0.1796
 2TX  CAF  C  C     0   0.109   -7.4207   0.7346   0.8275
 2TX  CBD  C  CH3   0  -0.727   -6.9974   0.5772   2.2583
 2TX  CAE  C  CH2   0  -0.481   -8.8914   0.5440   0.5649
 2TX  CAD  C  CH2   0  -0.488   -9.3292  -0.9280   0.6390
 2TX  CAC  C  C1    0  -0.257  -10.8130  -1.0710   0.5000
 2TX  CAB  C  C     0   0.080  -11.4996  -1.5464  -0.5421
 2TX  CBE  C  CH3   0  -0.719  -10.8828  -2.0642  -1.8076
 2TX  CAA  C  CH3   0  -0.705  -13.0001  -1.5988  -0.5201
 2TX  H1   H  HCH3  0   0.235   12.8405  -2.3093   0.4906
 2TX  H2   H  HCH3  0   0.238   12.4518  -0.7444   1.2154
 2TX  H3   H  HCH3  0   0.234   11.9507  -2.2378   2.0080
 2TX  H4   H  HCH3  0   0.236    9.9475  -3.6021   0.9672
 2TX  H5   H  HCH3  0   0.240    9.3141  -3.0958  -0.5989
 2TX  H6   H  HCH3  0   0.238   10.9476  -3.7429  -0.4741
 2TX  H7   H  HCH1  0   0.233   10.3107   0.2840   0.9387
 2TX  H8   H  HCH2  0   0.241    8.0768  -1.4551  -0.2636
 2TX  H9   H  HCH2  0   0.236    7.9938  -0.4735   1.1859
 2TX  H10  H  HCH2  0   0.235    8.3369   1.5950  -0.1913
 2TX  H11  H  HCH2  0   0.231    8.4177   0.6018  -1.6377
 2TX  H13  H  HCH3  0   0.235    6.4424  -0.7311  -2.3564
 2TX  H14  H  HCH3  0   0.241    5.7920  -1.3092  -0.8371
 2TX  H15  H  HCH3  0   0.246    4.8340  -0.2387  -1.8436
 2TX  H16  H  H     0   0.222    6.3463   2.5572   0.2002
 2TX  H18  H  HCH2  0   0.234    4.0950   2.9888  -0.7313
 2TX  H19  H  HCH2  0   0.235    3.8068   1.2850  -1.0058
 2TX  H20  H  HCH2  0   0.234    3.9468   0.8960   1.4874
 2TX  H21  H  HCH2  0   0.225    4.1104   2.6303   1.7145
 2TX  H22  H  HCH3  0   0.234    2.1918   4.1518   1.1073
 2TX  H23  H  HCH3  0   0.240    1.8459   3.5025  -0.4801
 2TX  H24  H  HCH3  0   0.243    0.6003   3.4825   0.7579
 2TX  H25  H  H     0   0.219    1.8868   0.0570   1.6783
 2TX  H26  H  HCH2  0   0.228   -0.4887   0.5734   2.2891
 2TX  H27  H  HCH2  0   0.233   -0.5533   1.8628   1.1057
 2TX  H28  H  HCH2  0   0.233   -0.1602   0.1997  -0.7208
 2TX  H29  H  HCH2  0   0.230   -0.0950  -1.0827   0.4650
 2TX  H30  H  H     0   0.219   -2.4726  -0.7357   1.0990
 2TX  H33  H  HCH3  0   0.238   -2.6372   0.0700  -2.8789
 2TX  H34  H  HCH3  0   0.235   -3.0842   1.6368  -2.2452
 2TX  H35  H  HCH3  0   0.238   -1.4336   1.0631  -2.0607
 2TX  H36  H  HCH2  0   0.229   -4.8010  -0.4335  -1.5434
 2TX  H37  H  HCH2  0   0.235   -4.5669  -0.9020   0.1325
 2TX  H38  H  HCH2  0   0.235   -4.7515   1.4185   0.8790
 2TX  H39  H  HCH2  0   0.233   -4.8111   2.0039  -0.7679
 2TX  H40  H  H     0   0.220   -7.0152   1.0812  -1.1767
 2TX  H41  H  HCH3  0   0.234   -7.5274   1.2878   2.8976
 2TX  H42  H  HCH3  0   0.237   -7.2425  -0.4190   2.6349
 2TX  H43  H  HCH3  0   0.239   -5.9304   0.7272   2.4081
 2TX  H44  H  HCH2  0   0.225   -9.4737   1.1221   1.2913
 2TX  H45  H  HCH2  0   0.234   -9.1499   0.9335  -0.4227
 2TX  H46  H  HCH2  0   0.235   -8.7936  -1.4933  -0.1260
 2TX  H47  H  HCH2  0   0.232   -9.0245  -1.3493   1.6021
 2TX  H48  H  H     0   0.220  -11.3849  -0.7114   1.3531
 2TX  H51  H  HCH3  0   0.235  -11.1187  -3.1225  -1.9464
 2TX  H52  H  HCH3  0   0.234  -11.2972  -1.5415  -2.6734
 2TX  H53  H  HCH3  0   0.239   -9.8008  -1.9564  -1.8415
 2TX  H54  H  HCH3  0   0.230  -13.4229  -1.0111  -1.3393
 2TX  H55  H  HCH3  0   0.230  -13.3592  -2.6223  -0.6587
 2TX  H56  H  HCH3  0   0.235  -13.4115  -1.2198   0.4151

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
 2TX  CAP  CAO  single  1.501  0.020  1.501
 2TX  CAQ  CAO  single  1.506  0.020  1.506
 2TX  CAQ  CAR  single  1.539  0.020  1.539
 2TX  CAO  CAN  double  1.336  0.020  1.336
 2TX  CAR  CAS  single  1.496  0.020  1.496
 2TX  CAN  CAM  single  1.496  0.020  1.496
 2TX  CAM  CAL  single  1.538  0.020  1.538
 2TX  CAL  CAK  single  1.496  0.020  1.496
 2TX  CAS  CAT  double  1.336  0.020  1.336
 2TX  CAU  CAT  single  1.502  0.020  1.502
 2TX  CAK  CAJ  double  1.335  0.020  1.335
 2TX  CBC  CAJ  single  1.501  0.020  1.501
 2TX  CAT  CAV  single  1.506  0.020  1.506
 2TX  CAJ  CAI  single  1.507  0.020  1.507
 2TX  CAI  CAH  single  1.539  0.020  1.539
 2TX  CAV  CAW  single  1.532  0.020  1.532
 2TX  CAW  CAX  single  1.502  0.020  1.502
 2TX  CAH  CAG  single  1.498  0.020  1.498
 2TX  CAG  CAF  double  1.336  0.020  1.336
 2TX  CAX  OAZ  single  1.425  0.020  1.425
 2TX  CAX  CAY  single  1.466  0.020  1.466
 2TX  CAF  CBD  single  1.500  0.020  1.500
 2TX  CAF  CAE  single  1.506  0.020  1.506
 2TX  OAZ  CAY  single  1.427  0.020  1.427
 2TX  CBB  CAY  single  1.507  0.020  1.507
 2TX  CAY  CBA  single  1.507  0.020  1.507
 2TX  CAE  CAD  single  1.538  0.020  1.538
 2TX  CAD  CAC  single  1.497  0.020  1.497
 2TX  CAC  CAB  double  1.335  0.020  1.335
 2TX  CAB  CBE  single  1.500  0.020  1.500
 2TX  CAB  CAA  single  1.502  0.020  1.502
 2TX  CBA  H1   single  0.970  0.020  1.090
 2TX  CBA  H2   single  0.970  0.020  1.090
 2TX  CBA  H3   single  0.970  0.020  1.090
 2TX  CBB  H4   single  0.970  0.020  1.090
 2TX  CBB  H5   single  0.970  0.020  1.090
 2TX  CBB  H6   single  0.970  0.020  1.090
 2TX  CAX  H7   single  0.970  0.020  1.090
 2TX  CAW  H8   single  0.970  0.020  1.090
 2TX  CAW  H9   single  0.970  0.020  1.090
 2TX  CAV  H10  single  0.970  0.020  1.090
 2TX  CAV  H11  single  0.970  0.020  1.090
 2TX  CAU  H13  single  0.970  0.020  1.090
 2TX  CAU  H14  single  0.970  0.020  1.090
 2TX  CAU  H15  single  0.970  0.020  1.090
 2TX  CAS  H16  single  0.930  0.020  1.080
 2TX  CAR  H18  single  0.970  0.020  1.090
 2TX  CAR  H19  single  0.970  0.020  1.090
 2TX  CAQ  H20  single  0.970  0.020  1.090
 2TX  CAQ  H21  single  0.970  0.020  1.090
 2TX  CAP  H22  single  0.970  0.020  1.090
 2TX  CAP  H23  single  0.970  0.020  1.090
 2TX  CAP  H24  single  0.970  0.020  1.090
 2TX  CAN  H25  single  0.930  0.020  1.080
 2TX  CAM  H26  single  0.970  0.020  1.090
 2TX  CAM  H27  single  0.970  0.020  1.090
 2TX  CAL  H28  single  0.970  0.020  1.090
 2TX  CAL  H29  single  0.970  0.020  1.090
 2TX  CAK  H30  single  0.930  0.020  1.080
 2TX  CBC  H33  single  0.970  0.020  1.090
 2TX  CBC  H34  single  0.970  0.020  1.090
 2TX  CBC  H35  single  0.970  0.020  1.090
 2TX  CAI  H36  single  0.970  0.020  1.090
 2TX  CAI  H37  single  0.970  0.020  1.090
 2TX  CAH  H38  single  0.970  0.020  1.090
 2TX  CAH  H39  single  0.970  0.020  1.090
 2TX  CAG  H40  single  0.930  0.020  1.080
 2TX  CBD  H41  single  0.970  0.020  1.090
 2TX  CBD  H42  single  0.970  0.020  1.090
 2TX  CBD  H43  single  0.970  0.020  1.090
 2TX  CAE  H44  single  0.970  0.020  1.090
 2TX  CAE  H45  single  0.970  0.020  1.090
 2TX  CAD  H46  single  0.970  0.020  1.090
 2TX  CAD  H47  single  0.970  0.020  1.090
 2TX  CAC  H48  single  0.930  0.020  1.080
 2TX  CBE  H51  single  0.970  0.020  1.090
 2TX  CBE  H52  single  0.970  0.020  1.090
 2TX  CBE  H53  single  0.970  0.020  1.090
 2TX  CAA  H54  single  0.970  0.020  1.090
 2TX  CAA  H55  single  0.970  0.020  1.090
 2TX  CAA  H56  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
 2TX  H3   CBA  H2   107.90  3.000
 2TX  H3   CBA  H1   107.53  3.000
 2TX  H2   CBA  H1   108.24  3.000
 2TX  H3   CBA  CAY  110.26  3.000
 2TX  H2   CBA  CAY  111.91  3.000
 2TX  H1   CBA  CAY  110.85  3.000
 2TX  CAX  CAY  OAZ   59.02  3.000
 2TX  OAZ  CAY  CBB  115.95  3.000
 2TX  CAX  CAY  CBB  122.22  3.000
 2TX  CBB  CAY  CBA  114.03  3.000
 2TX  OAZ  CAY  CBA  114.90  3.000
 2TX  CAX  CAY  CBA  118.85  3.000
 2TX  H6   CBB  H5   107.80  3.000
 2TX  H6   CBB  H4   107.50  3.000
 2TX  H5   CBB  H4   108.06  3.000
 2TX  H6   CBB  CAY  110.17  3.000
 2TX  H5   CBB  CAY  112.91  3.000
 2TX  H4   CBB  CAY  110.22  3.000
 2TX  CAX  OAZ  CAY   61.82  3.000
 2TX  H7   CAX  CAW  113.24  3.000
 2TX  H7   CAX  OAZ  113.39  3.000
 2TX  CAW  CAX  OAZ  117.89  3.000
 2TX  H7   CAX  CAY  116.31  3.000
 2TX  OAZ  CAX  CAY   59.16  3.000
 2TX  CAW  CAX  CAY  125.44  3.000
 2TX  H9   CAW  H8   106.71  3.000
 2TX  H9   CAW  CAV  109.37  3.000
 2TX  H8   CAW  CAV  109.97  3.000
 2TX  H9   CAW  CAX  107.78  3.000
 2TX  H8   CAW  CAX  110.97  3.000
 2TX  CAV  CAW  CAX  111.87  3.000
 2TX  H11  CAV  H10  106.72  3.000
 2TX  H11  CAV  CAT  109.03  3.000
 2TX  H10  CAV  CAT  109.97  3.000
 2TX  H11  CAV  CAW  108.38  3.000
 2TX  H10  CAV  CAW  109.50  3.000
 2TX  CAT  CAV  CAW  113.03  3.000
 2TX  CAS  CAT  CAU  124.29  3.000
 2TX  CAU  CAT  CAV  115.09  3.000
 2TX  CAS  CAT  CAV  120.62  3.000
 2TX  H15  CAU  H14  107.10  3.000
 2TX  H15  CAU  H13  107.52  3.000
 2TX  H14  CAU  H13  106.50  3.000
 2TX  H15  CAU  CAT  113.31  3.000
 2TX  H14  CAU  CAT  111.30  3.000
 2TX  H13  CAU  CAT  110.77  3.000
 2TX  H16  CAS  CAR  114.83  3.000
 2TX  H16  CAS  CAT  117.42  3.000
 2TX  CAR  CAS  CAT  127.73  3.000
 2TX  H19  CAR  H18  106.37  3.000
 2TX  H19  CAR  CAQ  108.68  3.000
 2TX  H18  CAR  CAQ  109.02  3.000
 2TX  H19  CAR  CAS  111.65  3.000
 2TX  H18  CAR  CAS  108.99  3.000
 2TX  CAQ  CAR  CAS  111.95  3.000
 2TX  H21  CAQ  H20  106.76  3.000
 2TX  H21  CAQ  CAO  109.92  3.000
 2TX  H20  CAQ  CAO  109.94  3.000
 2TX  H21  CAQ  CAR  108.67  3.000
 2TX  H20  CAQ  CAR  108.82  3.000
 2TX  CAO  CAQ  CAR  112.55  3.000
 2TX  CAN  CAO  CAP  124.45  3.000
 2TX  CAN  CAO  CAQ  120.23  3.000
 2TX  CAP  CAO  CAQ  115.30  3.000
 2TX  H24  CAP  H23  107.31  3.000
 2TX  H24  CAP  H22  107.77  3.000
 2TX  H23  CAP  H22  106.39  3.000
 2TX  H24  CAP  CAO  113.24  3.000
 2TX  H23  CAP  CAO  111.32  3.000
 2TX  H22  CAP  CAO  110.50  3.000
 2TX  H25  CAN  CAM  114.49  3.000
 2TX  H25  CAN  CAO  117.30  3.000
 2TX  CAM  CAN  CAO  128.14  3.000
 2TX  H27  CAM  H26  106.46  3.000
 2TX  H27  CAM  CAL  108.87  3.000
 2TX  H26  CAM  CAL  108.73  3.000
 2TX  H27  CAM  CAN  111.85  3.000
 2TX  H26  CAM  CAN  109.81  3.000
 2TX  CAL  CAM  CAN  110.98  3.000
 2TX  H29  CAL  H28  106.14  3.000
 2TX  H29  CAL  CAK  109.10  3.000
 2TX  H28  CAL  CAK  111.71  3.000
 2TX  H29  CAL  CAM  108.45  3.000
 2TX  H28  CAL  CAM  108.81  3.000
 2TX  CAK  CAL  CAM  112.40  3.000
 2TX  H30  CAK  CAJ  117.22  3.000
 2TX  H30  CAK  CAL  114.81  3.000
 2TX  CAJ  CAK  CAL  127.95  3.000
 2TX  CAI  CAJ  CBC  114.89  3.000
 2TX  CAI  CAJ  CAK  120.42  3.000
 2TX  CBC  CAJ  CAK  124.68  3.000
 2TX  H35  CBC  H34  107.40  3.000
 2TX  H35  CBC  H33  107.75  3.000
 2TX  H34  CBC  H33  106.23  3.000
 2TX  H35  CBC  CAJ  113.69  3.000
 2TX  H34  CBC  CAJ  111.11  3.000
 2TX  H33  CBC  CAJ  110.33  3.000
 2TX  H37  CAI  H36  106.71  3.000
 2TX  H37  CAI  CAH  108.44  3.000
 2TX  H36  CAI  CAH  108.88  3.000
 2TX  H37  CAI  CAJ  110.43  3.000
 2TX  H36  CAI  CAJ  109.62  3.000
 2TX  CAH  CAI  CAJ  112.57  3.000
 2TX  H39  CAH  H38  106.28  3.000
 2TX  H39  CAH  CAG  108.77  3.000
 2TX  H38  CAH  CAG  111.96  3.000
 2TX  H39  CAH  CAI  109.35  3.000
 2TX  H38  CAH  CAI  108.62  3.000
 2TX  CAG  CAH  CAI  111.69  3.000
 2TX  H40  CAG  CAF  117.30  3.000
 2TX  H40  CAG  CAH  114.69  3.000
 2TX  CAF  CAG  CAH  127.97  3.000
 2TX  CAE  CAF  CBD  115.37  3.000
 2TX  CAE  CAF  CAG  120.29  3.000
 2TX  CBD  CAF  CAG  124.33  3.000
 2TX  H43  CBD  H42  107.35  3.000
 2TX  H43  CBD  H41  107.78  3.000
 2TX  H42  CBD  H41  106.40  3.000
 2TX  H43  CBD  CAF  113.18  3.000
 2TX  H42  CBD  CAF  111.16  3.000
 2TX  H41  CBD  CAF  110.65  3.000
 2TX  H45  CAE  H44  106.58  3.000
 2TX  H45  CAE  CAD  108.51  3.000
 2TX  H44  CAE  CAD  108.77  3.000
 2TX  H45  CAE  CAF  110.09  3.000
 2TX  H44  CAE  CAF  109.67  3.000
 2TX  CAD  CAE  CAF  113.01  3.000
 2TX  H47  CAD  H46  106.30  3.000
 2TX  H47  CAD  CAC  108.71  3.000
 2TX  H46  CAD  CAC  111.83  3.000
 2TX  H47  CAD  CAE  109.37  3.000
 2TX  H46  CAD  CAE  108.80  3.000
 2TX  CAC  CAD  CAE  111.67  3.000
 2TX  H48  CAC  CAB  117.33  3.000
 2TX  H48  CAC  CAD  114.62  3.000
 2TX  CAB  CAC  CAD  128.03  3.000
 2TX  CAA  CAB  CBE  114.28  3.000
 2TX  CAA  CAB  CAC  120.98  3.000
 2TX  CBE  CAB  CAC  124.73  3.000
 2TX  H53  CBE  H52  107.76  3.000
 2TX  H53  CBE  H51  107.86  3.000
 2TX  H52  CBE  H51  106.30  3.000
 2TX  H53  CBE  CAB  113.64  3.000
 2TX  H52  CBE  CAB  110.32  3.000
 2TX  H51  CBE  CAB  110.64  3.000
 2TX  H56  CAA  H55  108.08  3.000
 2TX  H56  CAA  H54  108.06  3.000
 2TX  H55  CAA  H54  106.33  3.000
 2TX  H56  CAA  CAB  112.19  3.000
 2TX  H55  CAA  CAB  111.04  3.000
 2TX  H54  CAA  CAB  110.90  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
 2TX  Var_01  OAZ  CAX  CAY  CBA   103.29  30.0  1
 2TX  Var_02  CAW  CAX  OAZ  CAY  -116.62  30.0  1
 2TX  Var_03  CAV  CAW  CAX  CAY  -139.81  30.0  1
 2TX  Var_04  H4   CBB  CAY  OAZ  -158.79  30.0  3
 2TX  Var_05  H1   CBA  CAY  OAZ   -77.72  30.0  3
 2TX  Var_06  CAT  CAV  CAW  CAX  -178.55  30.0  1
 2TX  Var_07  CAR  CAS  CAT  CAV  -178.69   0.0  2
 2TX  Var_08  CAM  CAN  CAO  CAQ  -175.33   0.0  2
 2TX  Var_09  CBC  CAJ  CAK  CAL     1.39   0.0  2
 2TX  Var_10  CBD  CAF  CAG  CAH     1.82   0.0  2
 2TX  Var_11  CBE  CAB  CAC  CAD     1.00   0.0  2
 2TX  Var_12  CAS  CAT  CAV  CAW   117.96  30.0  3
 2TX  Var_13  CAQ  CAR  CAS  CAT   109.68  30.0  2
 2TX  Var_14  CAO  CAQ  CAR  CAS  -177.09  30.0  1
 2TX  Var_15  CAP  CAO  CAQ  CAR   -63.63  30.0  3
 2TX  Var_16  CAL  CAM  CAN  CAO   112.68  30.0  3
 2TX  Var_17  CAK  CAL  CAM  CAN   177.13  30.0  3
 2TX  Var_18  CAJ  CAK  CAL  CAM   111.88  30.0  3
 2TX  Var_19  CAH  CAI  CAJ  CAK    98.56  30.0  3
 2TX  Var_20  CAG  CAH  CAI  CAJ   170.96  30.0  3
 2TX  Var_21  CAF  CAG  CAH  CAI   100.20  30.0  3
 2TX  Var_22  CAD  CAE  CAF  CAG   105.35  30.0  3
 2TX  Var_23  CAC  CAD  CAE  CAF   174.71  30.0  3
 2TX  Var_24  CAB  CAC  CAD  CAE   107.67  30.0  3
 2TX  Var_25  H13  CAU  CAT  CAV   -41.93  30.0  3
 2TX  Var_26  H22  CAP  CAO  CAQ   -48.04  30.0  3
 2TX  Var_27  H33  CBC  CAJ  CAK   110.82  30.0  3
 2TX  Var_28  H41  CBD  CAF  CAG   122.40  30.0  3
 2TX  Var_29  H51  CBE  CAB  CAC   117.39  30.0  3
 2TX  Var_30  H54  CAA  CAB  CAC   120.67  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
 2TX  chir_01  CAX  CAW  OAZ  CAY  both

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
 2TX  plan-1  CAQ  0.020
 2TX  plan-1  CAO  0.020
 2TX  plan-1  CAP  0.020
 2TX  plan-1  CAN  0.020
 2TX  plan-1  CAM  0.020
 2TX  plan-1  H25  0.020
 2TX  plan-2  CAV  0.020
 2TX  plan-2  CAT  0.020
 2TX  plan-2  CAU  0.020
 2TX  plan-2  CAS  0.020
 2TX  plan-2  CAR  0.020
 2TX  plan-2  H16  0.020
 2TX  plan-3  CAL  0.020
 2TX  plan-3  CAK  0.020
 2TX  plan-3  CAJ  0.020
 2TX  plan-3  CBC  0.020
 2TX  plan-3  CAI  0.020
 2TX  plan-3  H30  0.020
 2TX  plan-4  CAH  0.020
 2TX  plan-4  CAG  0.020
 2TX  plan-4  CAF  0.020
 2TX  plan-4  CBD  0.020
 2TX  plan-4  CAE  0.020
 2TX  plan-4  H40  0.020
 2TX  plan-5  CAD  0.020
 2TX  plan-5  CAC  0.020
 2TX  plan-5  CAB  0.020
 2TX  plan-5  CBE  0.020
 2TX  plan-5  CAA  0.020
 2TX  plan-5  H48  0.020

