# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 01:16:04 2020
#   Inital geometry file: a 210 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@]2(O)OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](O)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(C)=O)[C@]6(C)[C@H]5[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)[C@@H]13
#
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
 TAJ  TAJ  'None                     '  ligand  94  48  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAJ
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
 TAJ  OAH  O  O     0  -0.443   2.2610   2.7146  -2.8606
 TAJ  CAL  C  C     0   0.573   2.7294   2.7161  -1.7508
 TAJ  CAP  C  CH3   0  -0.774   3.7036   3.7257  -1.2301
 TAJ  OAD  O  O2    0  -0.473   2.4628   1.7743  -0.8381
 TAJ  CAZ  C  CH1   0   0.048   1.5212   0.7492  -1.1631
 TAJ  CAY  C  CH1   0   0.019   0.1241   1.3458  -0.9384
 TAJ  OAC  O  O2    0  -0.463   0.0423   1.7793   0.4188
 TAJ  CAK  C  C     0   0.583   0.2660   3.0486   0.7479
 TAJ  OAG  O  O     0  -0.453   0.5202   3.9217  -0.0432
 TAJ  CAO  C  CH3   0  -0.778   0.1525   3.2638   2.2284
 TAJ  CAV  C  CH1   0  -0.235   1.8096  -0.5120  -0.3250
 TAJ  CAQ  C  CT    0  -0.170   3.2557  -1.0932  -0.5235
 TAJ  CBN  C  CH3   0  -0.692   3.5305  -1.3835  -2.0019
 TAJ  CAR  C  CH1   0   0.077   4.3533  -0.1148  -0.0365
 TAJ  OAB  O  O2    0  -0.458   3.9294   0.4035   1.2222
 TAJ  CAJ  C  C     0   0.587   4.5433   1.4647   1.7258
 TAJ  CAN  C  CH3   0  -0.781   3.9302   1.9162   3.0183
 TAJ  OAF  O  O     0  -0.456   5.4870   2.0003   1.1987
 TAJ  CAA  C  CH1   0  -0.047   5.7354  -0.7321   0.1014
 TAJ  OBK  O  O2    0  -0.482   6.0083  -1.3660   1.3378
 TAJ  CAE  C  CH1   0   0.015   5.9227  -2.1771   0.1795
 TAJ  CAI  C  CH2   0  -0.474   4.7537  -3.1038   0.0956
 TAJ  CAM  C  CH1   0  -0.371   3.4173  -2.3988   0.3111
 TAJ  CAS  C  C     0   0.390   2.2899  -3.3483   0.0606
 TAJ  OBU  O  O     0  -0.394   2.4376  -4.5060  -0.2627
 TAJ  CAT  C  CH1   0   0.011   0.9045  -2.7993   0.2675
 TAJ  OBO  O  OH1   0  -0.683  -0.0385  -3.7958  -0.0046
 TAJ  CAU  C  CH1   0  -0.298   0.6919  -1.5599  -0.6141
 TAJ  CAW  C  CH1   0  -0.239  -0.6734  -0.9227  -0.3306
 TAJ  CAX  C  CT    0  -0.113  -0.9635   0.3085  -1.2003
 TAJ  CBR  C  CH3   0  -0.701  -0.9770   0.0062  -2.7053
 TAJ  CBA  C  CH1   0   0.116  -1.9697  -1.7600  -0.3878
 TAJ  OBT  O  OH1   0  -0.679  -2.2262  -2.4443   0.8084
 TAJ  CBB  C  CH1   0  -0.270  -3.0660  -0.7117  -0.7079
 TAJ  CBC  C  CH1   0  -0.180  -2.3802   0.6642  -0.6934
 TAJ  CBD  C  CT    0  -0.169  -4.4577  -0.8220  -0.0571
 TAJ  CBP  C  CH3   0  -0.642  -5.0892  -2.1481  -0.5192
 TAJ  CBH  C  CT    0   0.128  -4.6691  -0.6858   1.4815
 TAJ  OBQ  O  OH1   0  -0.648  -4.7757  -1.9431   2.0927
 TAJ  CBL  C  CH3   0  -0.709  -3.6791   0.1697   2.2730
 TAJ  CBI  C  C     0   0.538  -6.0485  -0.0187   1.5308
 TAJ  OBS  O  O     0  -0.433  -6.7793   0.0184   2.4846
 TAJ  OBJ  O  O2    0  -0.454  -6.3702   0.5320   0.3728
 TAJ  CBE  C  CT    0   0.551  -5.3041   0.3763  -0.6004
 TAJ  OBV  O  OH1   0  -0.640  -5.8692   0.0372  -1.8040
 TAJ  CBF  C  CH2   0  -0.502  -4.5873   1.7229  -0.6931
 TAJ  CBG  C  CH1   0  -0.238  -3.2516   1.6713  -1.4363
 TAJ  CBM  C  CH3   0  -0.673  -2.6766   3.0784  -1.5311
 TAJ  H1   H  HCH3  0   0.266   3.7609   4.5735  -1.9069
 TAJ  H2   H  HCH3  0   0.265   3.4266   4.0713  -0.2359
 TAJ  H3   H  HCH3  0   0.275   4.6943   3.2759  -1.1529
 TAJ  H4   H  HCH1  0   0.261   1.6138   0.5066  -2.2224
 TAJ  H5   H  HCH1  0   0.276   0.0030   2.1945  -1.6132
 TAJ  H6   H  HCH3  0   0.263  -0.1360   2.3648   2.7661
 TAJ  H7   H  HCH3  0   0.273   1.1102   3.6128   2.6156
 TAJ  H8   H  HCH3  0   0.279  -0.5755   4.0501   2.4264
 TAJ  H9   H  HCH1  0   0.266   1.7027  -0.2456   0.7316
 TAJ  H10  H  HCH3  0   0.255   3.4143  -0.4913  -2.6174
 TAJ  H11  H  HCH3  0   0.263   4.5497  -1.7324  -2.1652
 TAJ  H12  H  HCH3  0   0.253   2.8633  -2.1481  -2.4023
 TAJ  H13  H  HCH1  0   0.269   4.4556   0.6917  -0.7599
 TAJ  H14  H  HCH3  0   0.262   3.0640   1.3269   3.3063
 TAJ  H15  H  HCH3  0   0.281   4.6762   1.8593   3.8109
 TAJ  H16  H  HCH3  0   0.272   3.6369   2.9626   2.9324
 TAJ  H17  H  HCH1  0   0.267   6.5485  -0.1254  -0.2879
 TAJ  H18  H  HCH1  0   0.259   6.8720  -2.5880  -0.1585
 TAJ  H19  H  HCH2  0   0.252   4.7800  -3.5929  -0.8799
 TAJ  H20  H  HCH2  0   0.272   4.8715  -3.9007   0.8336
 TAJ  H21  H  HCH1  0   0.307   3.3225  -2.1199   1.3700
 TAJ  H22  H  HCH1  0   0.253   0.8424  -2.4815   1.3214
 TAJ  H23  H  HOH1  0   0.462   0.4344  -4.6358  -0.1023
 TAJ  H24  H  HCH1  0   0.258   0.7418  -1.8887  -1.6590
 TAJ  H25  H  HCH1  0   0.248  -0.6238  -0.5668   0.7079
 TAJ  H26  H  HCH3  0   0.256  -1.7031  -0.7624  -2.9649
 TAJ  H27  H  HCH3  0   0.249  -1.2339   0.9020  -3.2728
 TAJ  H28  H  HCH3  0   0.248  -0.0180  -0.3437  -3.0826
 TAJ  H29  H  HCH1  0   0.209  -1.9236  -2.4667  -1.2242
 TAJ  H30  H  HOH1  0   0.454  -1.6375  -3.2121   0.8056
 TAJ  H31  H  HCH1  0   0.248  -3.3083  -0.8747  -1.7637
 TAJ  H32  H  HCH1  0   0.238  -2.2651   1.0226   0.3323
 TAJ  H33  H  HCH3  0   0.230  -6.1377  -2.2523  -0.2359
 TAJ  H34  H  HCH3  0   0.233  -5.0299  -2.2424  -1.6015
 TAJ  H35  H  HCH3  0   0.255  -4.5480  -2.9839  -0.0861
 TAJ  H36  H  HOH1  0   0.448  -5.0388  -1.8067   3.0101
 TAJ  H37  H  HCH3  0   0.233  -3.6279   1.2066   1.9494
 TAJ  H38  H  HCH3  0   0.254  -3.9807   0.1867   3.3225
 TAJ  H39  H  HCH3  0   0.265  -2.6822  -0.2627   2.2143
 TAJ  H40  H  HOH1  0   0.467  -6.1485   0.8320  -2.2735
 TAJ  H41  H  HCH2  0   0.268  -5.2633   2.4371  -1.1777
 TAJ  H42  H  HCH2  0   0.245  -4.4138   2.1296   0.3065
 TAJ  H43  H  HCH1  0   0.230  -3.4287   1.3058  -2.4544
 TAJ  H44  H  HCH3  0   0.219  -2.4109   3.4711  -0.5477
 TAJ  H45  H  HCH3  0   0.234  -1.7895   3.1205  -2.1617
 TAJ  H46  H  HCH3  0   0.241  -3.4081   3.7601  -1.9682

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
 TAJ  CBP  CBD  single  1.540  0.020  1.540
 TAJ  OBV  CBE  single  1.372  0.020  1.372
 TAJ  OBJ  CBI  single  1.322  0.020  1.322
 TAJ  OBJ  CBE  single  1.452  0.020  1.452
 TAJ  OBS  CBI  double  1.202  0.020  1.202
 TAJ  CBI  CBH  single  1.533  0.020  1.533
 TAJ  CBE  CBD  single  1.564  0.020  1.564
 TAJ  CBE  CBF  single  1.528  0.020  1.528
 TAJ  CBD  CBH  single  1.559  0.020  1.559
 TAJ  CBD  CBB  single  1.540  0.020  1.540
 TAJ  OBQ  CBH  single  1.402  0.020  1.402
 TAJ  CBH  CBL  single  1.529  0.020  1.529
 TAJ  CBF  CBG  single  1.529  0.020  1.529
 TAJ  CBB  CBA  single  1.550  0.020  1.550
 TAJ  CBB  CBC  single  1.537  0.020  1.537
 TAJ  OBT  CBA  single  1.402  0.020  1.402
 TAJ  CBA  CAW  single  1.544  0.020  1.544
 TAJ  CBG  CBC  single  1.525  0.020  1.525
 TAJ  CBG  CBM  single  1.523  0.020  1.523
 TAJ  CBC  CAX  single  1.546  0.020  1.546
 TAJ  CBR  CAX  single  1.535  0.020  1.535
 TAJ  OBO  CAT  single  1.399  0.020  1.399
 TAJ  CAW  CAX  single  1.535  0.020  1.535
 TAJ  CAW  CAU  single  1.533  0.020  1.533
 TAJ  CAX  CAY  single  1.526  0.020  1.526
 TAJ  CAT  CAU  single  1.536  0.020  1.536
 TAJ  CAT  CAS  single  1.505  0.020  1.505
 TAJ  CAU  CAV  single  1.559  0.020  1.559
 TAJ  OBU  CAS  double  1.211  0.020  1.211
 TAJ  CAY  OAC  single  1.427  0.020  1.427
 TAJ  CAY  CAZ  single  1.536  0.020  1.536
 TAJ  CAS  CAM  single  1.495  0.020  1.495
 TAJ  OAC  CAK  single  1.330  0.020  1.330
 TAJ  CAV  CAZ  single  1.541  0.020  1.541
 TAJ  CAV  CAQ  single  1.571  0.020  1.571
 TAJ  CAZ  OAD  single  1.429  0.020  1.429
 TAJ  CAP  CAL  single  1.497  0.020  1.497
 TAJ  CAK  CAO  single  1.500  0.020  1.500
 TAJ  CAK  OAG  double  1.205  0.020  1.205
 TAJ  CBN  CAQ  single  1.531  0.020  1.531
 TAJ  CAM  CAQ  single  1.558  0.020  1.558
 TAJ  CAM  CAI  single  1.526  0.020  1.526
 TAJ  CAQ  CAR  single  1.549  0.020  1.549
 TAJ  OAD  CAL  single  1.338  0.020  1.338
 TAJ  CAI  CAE  single  1.494  0.020  1.494
 TAJ  CAL  OAH  double  1.205  0.020  1.205
 TAJ  CAR  OAB  single  1.426  0.020  1.426
 TAJ  CAR  CAA  single  1.520  0.020  1.520
 TAJ  OAB  CAJ  single  1.325  0.020  1.325
 TAJ  CAE  CAA  single  1.459  0.020  1.459
 TAJ  CAE  OBK  single  1.417  0.020  1.417
 TAJ  CAA  OBK  single  1.416  0.020  1.416
 TAJ  CAJ  OAF  double  1.206  0.020  1.206
 TAJ  CAJ  CAN  single  1.500  0.020  1.500
 TAJ  CAP  H1   single  0.970  0.020  1.090
 TAJ  CAP  H2   single  0.970  0.020  1.090
 TAJ  CAP  H3   single  0.970  0.020  1.090
 TAJ  CAZ  H4   single  0.970  0.020  1.090
 TAJ  CAY  H5   single  0.970  0.020  1.090
 TAJ  CAO  H6   single  0.970  0.020  1.090
 TAJ  CAO  H7   single  0.970  0.020  1.090
 TAJ  CAO  H8   single  0.970  0.020  1.090
 TAJ  CAV  H9   single  0.970  0.020  1.090
 TAJ  CBN  H10  single  0.970  0.020  1.090
 TAJ  CBN  H11  single  0.970  0.020  1.090
 TAJ  CBN  H12  single  0.970  0.020  1.090
 TAJ  CAR  H13  single  0.970  0.020  1.090
 TAJ  CAN  H14  single  0.970  0.020  1.090
 TAJ  CAN  H15  single  0.970  0.020  1.090
 TAJ  CAN  H16  single  0.970  0.020  1.090
 TAJ  CAA  H17  single  0.970  0.020  1.090
 TAJ  CAE  H18  single  0.970  0.020  1.090
 TAJ  CAI  H19  single  0.970  0.020  1.090
 TAJ  CAI  H20  single  0.970  0.020  1.090
 TAJ  CAM  H21  single  0.970  0.020  1.090
 TAJ  CAT  H22  single  0.970  0.020  1.090
 TAJ  OBO  H23  single  0.850  0.020  0.980
 TAJ  CAU  H24  single  0.970  0.020  1.090
 TAJ  CAW  H25  single  0.970  0.020  1.090
 TAJ  CBR  H26  single  0.970  0.020  1.090
 TAJ  CBR  H27  single  0.970  0.020  1.090
 TAJ  CBR  H28  single  0.970  0.020  1.090
 TAJ  CBA  H29  single  0.970  0.020  1.090
 TAJ  OBT  H30  single  0.850  0.020  0.980
 TAJ  CBB  H31  single  0.970  0.020  1.090
 TAJ  CBC  H32  single  0.970  0.020  1.090
 TAJ  CBP  H33  single  0.970  0.020  1.090
 TAJ  CBP  H34  single  0.970  0.020  1.090
 TAJ  CBP  H35  single  0.970  0.020  1.090
 TAJ  OBQ  H36  single  0.850  0.020  0.980
 TAJ  CBL  H37  single  0.970  0.020  1.090
 TAJ  CBL  H38  single  0.970  0.020  1.090
 TAJ  CBL  H39  single  0.970  0.020  1.090
 TAJ  OBV  H40  single  0.850  0.020  0.980
 TAJ  CBF  H41  single  0.970  0.020  1.090
 TAJ  CBF  H42  single  0.970  0.020  1.090
 TAJ  CBG  H43  single  0.970  0.020  1.090
 TAJ  CBM  H44  single  0.970  0.020  1.090
 TAJ  CBM  H45  single  0.970  0.020  1.090
 TAJ  CBM  H46  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
 TAJ  OAD  CAL  CAP  111.54  3.000
 TAJ  OAD  CAL  OAH  123.37  3.000
 TAJ  CAP  CAL  OAH  125.06  3.000
 TAJ  H3   CAP  H2   107.31  3.000
 TAJ  H3   CAP  H1   108.54  3.000
 TAJ  H2   CAP  H1   109.55  3.000
 TAJ  H3   CAP  CAL  109.74  3.000
 TAJ  H2   CAP  CAL  111.49  3.000
 TAJ  H1   CAP  CAL  110.13  3.000
 TAJ  CAZ  OAD  CAL  118.74  3.000
 TAJ  H4   CAZ  CAV  109.28  3.000
 TAJ  H4   CAZ  CAY  107.80  3.000
 TAJ  CAV  CAZ  CAY  114.11  3.000
 TAJ  H4   CAZ  OAD  108.93  3.000
 TAJ  CAV  CAZ  OAD  109.87  3.000
 TAJ  CAY  CAZ  OAD  106.71  3.000
 TAJ  H5   CAY  CAX  110.10  3.000
 TAJ  H5   CAY  OAC  110.21  3.000
 TAJ  CAX  CAY  OAC  109.20  3.000
 TAJ  H5   CAY  CAZ  108.22  3.000
 TAJ  OAC  CAY  CAZ  108.02  3.000
 TAJ  CAX  CAY  CAZ  111.06  3.000
 TAJ  CAK  OAC  CAY  121.03  3.000
 TAJ  CAO  CAK  OAG  124.04  3.000
 TAJ  OAG  CAK  OAC  124.35  3.000
 TAJ  CAO  CAK  OAC  111.61  3.000
 TAJ  H8   CAO  H7   106.94  3.000
 TAJ  H8   CAO  H6   109.25  3.000
 TAJ  H7   CAO  H6   108.80  3.000
 TAJ  H8   CAO  CAK  109.47  3.000
 TAJ  H7   CAO  CAK  109.26  3.000
 TAJ  H6   CAO  CAK  112.94  3.000
 TAJ  H9   CAV  CAU  105.81  3.000
 TAJ  H9   CAV  CAQ  107.57  3.000
 TAJ  CAU  CAV  CAQ  112.81  3.000
 TAJ  H9   CAV  CAZ  107.90  3.000
 TAJ  CAQ  CAV  CAZ  113.97  3.000
 TAJ  CAU  CAV  CAZ  108.36  3.000
 TAJ  CAM  CAQ  CAR  106.70  3.000
 TAJ  CAR  CAQ  CBN  107.22  3.000
 TAJ  CAM  CAQ  CBN  109.86  3.000
 TAJ  CAR  CAQ  CAV  112.26  3.000
 TAJ  CAM  CAQ  CAV  109.75  3.000
 TAJ  CBN  CAQ  CAV  110.93  3.000
 TAJ  H12  CBN  H11  107.02  3.000
 TAJ  H12  CBN  H10  107.53  3.000
 TAJ  H11  CBN  H10  106.09  3.000
 TAJ  H12  CBN  CAQ  112.17  3.000
 TAJ  H11  CBN  CAQ  111.92  3.000
 TAJ  H10  CBN  CAQ  111.77  3.000
 TAJ  H13  CAR  CAA  106.01  3.000
 TAJ  H13  CAR  OAB  110.21  3.000
 TAJ  CAA  CAR  OAB  109.75  3.000
 TAJ  H13  CAR  CAQ  109.01  3.000
 TAJ  CAA  CAR  CAQ  114.60  3.000
 TAJ  OAB  CAR  CAQ  107.24  3.000
 TAJ  CAJ  OAB  CAR  119.26  3.000
 TAJ  OAF  CAJ  CAN  124.23  3.000
 TAJ  CAN  CAJ  OAB  112.28  3.000
 TAJ  OAF  CAJ  OAB  123.49  3.000
 TAJ  H16  CAN  H15  106.96  3.000
 TAJ  H16  CAN  H14  109.08  3.000
 TAJ  H15  CAN  H14  108.94  3.000
 TAJ  H16  CAN  CAJ  109.33  3.000
 TAJ  H15  CAN  CAJ  109.34  3.000
 TAJ  H14  CAN  CAJ  113.01  3.000
 TAJ  H17  CAA  CAE  118.43  3.000
 TAJ  H17  CAA  OBK  114.75  3.000
 TAJ  CAE  CAA  OBK   59.02  3.000
 TAJ  H17  CAA  CAR  114.90  3.000
 TAJ  OBK  CAA  CAR  115.87  3.000
 TAJ  CAE  CAA  CAR  121.58  3.000
 TAJ  CAE  OBK  CAA   62.01  3.000
 TAJ  H18  CAE  CAI  115.53  3.000
 TAJ  H18  CAE  OBK  114.67  3.000
 TAJ  CAI  CAE  OBK  116.64  3.000
 TAJ  H18  CAE  CAA  117.98  3.000
 TAJ  OBK  CAE  CAA   58.97  3.000
 TAJ  CAI  CAE  CAA  120.72  3.000
 TAJ  H20  CAI  H19  105.92  3.000
 TAJ  H20  CAI  CAM  109.63  3.000
 TAJ  H19  CAI  CAM  110.75  3.000
 TAJ  H20  CAI  CAE  109.28  3.000
 TAJ  H19  CAI  CAE  108.02  3.000
 TAJ  CAM  CAI  CAE  112.99  3.000
 TAJ  H21  CAM  CAS  104.92  3.000
 TAJ  H21  CAM  CAI  109.20  3.000
 TAJ  CAS  CAM  CAI  110.07  3.000
 TAJ  H21  CAM  CAQ  107.13  3.000
 TAJ  CAI  CAM  CAQ  113.72  3.000
 TAJ  CAS  CAM  CAQ  111.36  3.000
 TAJ  CAT  CAS  OBU  119.86  3.000
 TAJ  OBU  CAS  CAM  124.05  3.000
 TAJ  CAT  CAS  CAM  116.07  3.000
 TAJ  H22  CAT  CAU  107.96  3.000
 TAJ  H22  CAT  OBO  110.69  3.000
 TAJ  CAU  CAT  OBO  111.71  3.000
 TAJ  H22  CAT  CAS  106.77  3.000
 TAJ  CAU  CAT  CAS  110.06  3.000
 TAJ  OBO  CAT  CAS  109.51  3.000
 TAJ  H23  OBO  CAT  107.95  3.000
 TAJ  H24  CAU  CAW  109.96  3.000
 TAJ  H24  CAU  CAT  107.38  3.000
 TAJ  CAW  CAU  CAT  110.64  3.000
 TAJ  H24  CAU  CAV  110.22  3.000
 TAJ  CAT  CAU  CAV  109.68  3.000
 TAJ  CAW  CAU  CAV  108.95  3.000
 TAJ  H25  CAW  CBA  104.38  3.000
 TAJ  H25  CAW  CAX  106.51  3.000
 TAJ  CBA  CAW  CAX  104.79  3.000
 TAJ  H25  CAW  CAU  105.62  3.000
 TAJ  CAX  CAW  CAU  113.39  3.000
 TAJ  CBA  CAW  CAU  121.02  3.000
 TAJ  CBC  CAX  CBR  111.02  3.000
 TAJ  CBR  CAX  CAW  113.52  3.000
 TAJ  CBC  CAX  CAW   99.91  3.000
 TAJ  CAW  CAX  CAY  108.26  3.000
 TAJ  CBR  CAX  CAY  107.96  3.000
 TAJ  CBC  CAX  CAY  116.14  3.000
 TAJ  H28  CBR  H27  106.92  3.000
 TAJ  H28  CBR  H26  106.14  3.000
 TAJ  H27  CBR  H26  107.37  3.000
 TAJ  H28  CBR  CAX  113.29  3.000
 TAJ  H27  CBR  CAX  110.50  3.000
 TAJ  H26  CBR  CAX  112.25  3.000
 TAJ  H29  CBA  CBB  107.95  3.000
 TAJ  H29  CBA  OBT  110.13  3.000
 TAJ  CBB  CBA  OBT  112.14  3.000
 TAJ  H29  CBA  CAW  110.03  3.000
 TAJ  OBT  CBA  CAW  112.75  3.000
 TAJ  CBB  CBA  CAW  103.57  3.000
 TAJ  H30  OBT  CBA  105.87  3.000
 TAJ  H31  CBB  CBD  101.35  3.000
 TAJ  H31  CBB  CBC  103.94  3.000
 TAJ  CBD  CBB  CBC  117.59  3.000
 TAJ  H31  CBB  CBA  104.76  3.000
 TAJ  CBC  CBB  CBA  106.72  3.000
 TAJ  CBD  CBB  CBA  120.22  3.000
 TAJ  H32  CBC  CBG  107.51  3.000
 TAJ  H32  CBC  CBB  110.45  3.000
 TAJ  CBG  CBC  CBB  109.36  3.000
 TAJ  H32  CBC  CAX  106.66  3.000
 TAJ  CBG  CBC  CAX  121.05  3.000
 TAJ  CBB  CBC  CAX  101.52  3.000
 TAJ  CBE  CBD  CBH  101.68  3.000
 TAJ  CBH  CBD  CBP  108.41  3.000
 TAJ  CBE  CBD  CBP  109.49  3.000
 TAJ  CBH  CBD  CBB  122.22  3.000
 TAJ  CBE  CBD  CBB  106.69  3.000
 TAJ  CBP  CBD  CBB  107.79  3.000
 TAJ  H35  CBP  H34  107.63  3.000
 TAJ  H35  CBP  H33  107.57  3.000
 TAJ  H34  CBP  H33  107.60  3.000
 TAJ  H35  CBP  CBD  109.81  3.000
 TAJ  H34  CBP  CBD  110.53  3.000
 TAJ  H33  CBP  CBD  113.48  3.000
 TAJ  CBI  CBH  CBL  108.81  3.000
 TAJ  CBL  CBH  OBQ  108.98  3.000
 TAJ  CBI  CBH  OBQ  107.92  3.000
 TAJ  CBL  CBH  CBD  118.16  3.000
 TAJ  OBQ  CBH  CBD  111.23  3.000
 TAJ  CBI  CBH  CBD  101.05  3.000
 TAJ  H36  OBQ  CBH  107.98  3.000
 TAJ  H39  CBL  H38  108.12  3.000
 TAJ  H39  CBL  H37  108.65  3.000
 TAJ  H38  CBL  H37  106.51  3.000
 TAJ  H39  CBL  CBH  110.05  3.000
 TAJ  H38  CBL  CBH  109.10  3.000
 TAJ  H37  CBL  CBH  114.20  3.000
 TAJ  OBJ  CBI  OBS  122.29  3.000
 TAJ  OBS  CBI  CBH  125.87  3.000
 TAJ  OBJ  CBI  CBH  111.84  3.000
 TAJ  CBE  OBJ  CBI  111.34  3.000
 TAJ  CBF  CBE  OBV  110.96  3.000
 TAJ  CBF  CBE  OBJ  106.89  3.000
 TAJ  OBV  CBE  OBJ  108.18  3.000
 TAJ  CBF  CBE  CBD  116.25  3.000
 TAJ  OBJ  CBE  CBD  104.27  3.000
 TAJ  OBV  CBE  CBD  109.76  3.000
 TAJ  H40  OBV  CBE  110.03  3.000
 TAJ  H42  CBF  H41  105.05  3.000
 TAJ  H42  CBF  CBG  108.57  3.000
 TAJ  H41  CBF  CBG  110.23  3.000
 TAJ  H42  CBF  CBE  110.29  3.000
 TAJ  H41  CBF  CBE  108.15  3.000
 TAJ  CBG  CBF  CBE  114.16  3.000
 TAJ  H43  CBG  CBM  108.13  3.000
 TAJ  H43  CBG  CBF  108.75  3.000
 TAJ  CBM  CBG  CBF  109.19  3.000
 TAJ  H43  CBG  CBC  108.95  3.000
 TAJ  CBM  CBG  CBC  115.13  3.000
 TAJ  CBF  CBG  CBC  106.54  3.000
 TAJ  H46  CBM  H45  106.85  3.000
 TAJ  H46  CBM  H44  107.41  3.000
 TAJ  H45  CBM  H44  108.02  3.000
 TAJ  H46  CBM  CBG  110.43  3.000
 TAJ  H45  CBM  CBG  112.29  3.000
 TAJ  H44  CBM  CBG  111.60  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
 TAJ  Var_01  CAI  CAE  CAA  CAR     1.35  30.0  1
 TAJ  Var_02  CAM  CAI  CAE  CAA   -15.72  30.0  1
 TAJ  Var_03  CAO  CAK  OAC  CAY  -178.81  30.0  3
 TAJ  Var_04  OAF  CAJ  OAB  CAR    -2.81  30.0  3
 TAJ  Var_05  H1   CAP  CAL  OAH    12.54  30.0  3
 TAJ  Var_06  H6   CAO  CAK  OAC    -2.69  30.0  3
 TAJ  Var_07  H14  CAN  CAJ  OAB    -2.32  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
 TAJ  chir_01  CAZ  CAY  CAV  OAD  positiv
 TAJ  chir_02  CAY  OAC  CAZ  CAX  negativ
 TAJ  chir_03  CAV  CAU  CAZ  CAQ  positiv
 TAJ  chir_04  CAQ  CAM  CAR  CAV  positiv
 TAJ  chir_05  CAR  OAB  CAA  CAQ  negativ
 TAJ  chir_08  CAM  CAS  CAQ  CAI  positiv
 TAJ  chir_09  CAT  OBO  CAU  CAS  positiv
 TAJ  chir_10  CAU  CAV  CAT  CAW  negativ
 TAJ  chir_11  CAW  CBA  CAX  CAU  positiv
 TAJ  chir_12  CAX  CAW  CAY  CBC  positiv
 TAJ  chir_13  CBA  OBT  CAW  CBB  positiv
 TAJ  chir_14  CBB  CBD  CBA  CBC  positiv
 TAJ  chir_15  CBC  CBB  CBG  CAX  positiv
 TAJ  chir_16  CBD  CBH  CBE  CBB  negativ
 TAJ  chir_17  CBH  CBI  CBD  CBL  negativ
 TAJ  chir_18  CBE  OBJ  CBF  CBD  negativ
 TAJ  chir_19  CBG  CBF  CBC  CBM  positiv
 TAJ  chir_20  CAA  CAR  CAE  OBK  both
 TAJ  chir_21  CAE  OBK  CAA  CAI  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
 TAJ  plan-1  CAM  0.020
 TAJ  plan-1  CAS  0.020
 TAJ  plan-1  OBU  0.020
 TAJ  plan-1  CAT  0.020
 TAJ  plan-2  CBH  0.020
 TAJ  plan-2  CBI  0.020
 TAJ  plan-2  OBS  0.020
 TAJ  plan-2  OBJ  0.020
 TAJ  plan-3  OAC  0.020
 TAJ  plan-3  CAK  0.020
 TAJ  plan-3  OAG  0.020
 TAJ  plan-3  CAO  0.020
 TAJ  plan-4  OAH  0.020
 TAJ  plan-4  CAL  0.020
 TAJ  plan-4  CAP  0.020
 TAJ  plan-4  OAD  0.020
 TAJ  plan-5  OAB  0.020
 TAJ  plan-5  CAJ  0.020
 TAJ  plan-5  CAN  0.020
 TAJ  plan-5  OAF  0.020

