# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:40:22 2022
#   Inital geometry file: a 250 line input string
#   Ligand name: (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
#
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
 49X  49X  (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol  ligand  115  48  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_49X
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
 49X  C1   C  CH1   0  -0.079    1.2587   3.4885   1.4900
 49X  CBB  C  CH3   0  -0.661  -19.6193  -1.5186  -0.6024
 49X  CBA  C  CH2   0  -0.420  -18.2496  -1.9865  -1.0743
 49X  CAZ  C  CH2   0  -0.406  -17.1031  -1.2730  -0.3687
 49X  CAY  C  CH2   0  -0.412  -15.7278  -1.7338  -0.8346
 49X  CAX  C  CH2   0  -0.412  -14.5807  -1.0212  -0.1299
 49X  CAW  C  CH2   0  -0.412  -13.2071  -1.4838  -0.5992
 49X  CAV  C  CH2   0  -0.412  -12.0561  -0.7753   0.1035
 49X  CAU  C  CH2   0  -0.412  -10.6859  -1.2420  -0.3717
 49X  CAT  C  CH2   0  -0.412   -9.5284  -0.5437   0.3304
 49X  CAS  C  CH2   0  -0.412   -8.1638  -1.0163  -0.1547
 49X  CAR  C  CH2   0  -0.413   -6.9965  -0.3418   0.5544
 49X  CAQ  C  CH2   0  -0.415   -5.6407  -0.8179   0.0491
 49X  CAO  C  CH2   0  -0.452   -3.1225  -0.6570   0.2239
 49X  CAN  C  CH1   0   0.021   -1.9144  -0.2022   1.0354
 49X  OBN  O  OH1   0  -0.662   -1.8990  -0.7779   2.3239
 49X  CAM  C  CH1   0  -0.038   -0.6090  -0.4790   0.2700
 49X  OBL  O  OH1   0  -0.667   -0.5227   0.3304  -0.8801
 49X  CAL  C  CH1   0  -0.096    0.6621  -0.3286   1.1373
 49X  CAK  C  C1    0  -0.243    0.7295   1.0776   1.6570
 49X  CAH  C  C1    0  -0.230    1.4464   2.0521   1.1113
 49X  OG   O  O2    0  -0.490    2.4623   4.1710   1.7797
 49X  CG   C  CH1   0  -0.015    3.3161   4.3898   0.6755
 49X  CG5  C  CH2   0  -0.154    4.5679   5.0759   1.1835
 49X  OG6  O  OH1   0  -0.671    5.2764   4.1723   1.9988
 49X  CG4  C  CH1   0  -0.002    2.6292   5.1918  -0.4218
 49X  OG5  O  OH1   0  -0.672    2.3832   6.4957   0.0443
 49X  CG3  C  CH1   0   0.002    1.3385   4.4829  -0.8254
 49X  OG4  O  OH1   0  -0.675    0.6945   5.2842  -1.7866
 49X  CG2  C  CH1   0   0.009    0.4702   4.2507   0.4013
 49X  OG3  O  OH1   0  -0.667   -0.6787   3.5435  -0.0147
 49X  NBC  N  NH1   0  -0.651    1.7961  -0.6945   0.3229
 49X  CBD  C  C     0   0.565    2.9247  -1.2349   0.8176
 49X  OBM  O  O     0  -0.499    3.0928  -1.4337   2.0123
 49X  CBE  C  CH2   0  -0.586    3.9481  -1.6229  -0.2293
 49X  CBF  C  CH2   0  -0.413    5.3757  -1.6711   0.2943
 49X  CBG  C  CH2   0  -0.415    6.3615  -2.1196  -0.7769
 49X  CBH  C  CH2   0  -0.413    7.7919  -2.2288  -0.2635
 49X  CBI  C  CH2   0  -0.416    8.7769  -2.6803  -1.3340
 49X  CBJ  C  CH2   0  -0.410   10.2016  -2.8265  -0.8149
 49X  CBK  C  CH2   0  -0.504   11.1823  -3.2704  -1.9014
 49X  CBO  C  CR6   0   0.139   12.5820  -3.4349  -1.3790
 49X  CBR  C  CR16  0  -0.310   13.4028  -2.3250  -1.1803
 49X  CBS  C  CR16  0  -0.239   14.6824  -2.4663  -0.6616
 49X  CBT  C  CR16  0  -0.276   15.1669  -3.7265  -0.3320
 49X  CBU  C  CR16  0  -0.239   14.3609  -4.8400  -0.5271
 49X  CBV  C  CR16  0  -0.320   13.0802  -4.6921  -1.0452
 49X  H1   H  HCH1  0   0.262    0.6720   3.5269   2.4137
 49X  H2   H  HCH3  0   0.225  -20.4239  -2.0423  -1.1200
 49X  H3   H  HCH3  0   0.215  -19.7472  -1.6914   0.4678
 49X  H4   H  HCH3  0   0.215  -19.7527  -0.4498  -0.7795
 49X  H5   H  HCH2  0   0.210  -18.1556  -3.0654  -0.9155
 49X  H6   H  HCH2  0   0.210  -18.1609  -1.8318  -2.1542
 49X  H7   H  HCH2  0   0.205  -17.1967  -0.1926  -0.5265
 49X  H8   H  HCH2  0   0.205  -17.1909  -1.4279   0.7127
 49X  H9   H  HCH2  0   0.206  -15.6350  -2.8142  -0.6769
 49X  H10  H  HCH2  0   0.206  -15.6408  -1.5791  -1.9160
 49X  H11  H  HCH2  0   0.206  -14.6730   0.0593  -0.2871
 49X  H12  H  HCH2  0   0.206  -14.6664  -1.1767   0.9514
 49X  H13  H  HCH2  0   0.206  -13.1162  -2.5646  -0.4431
 49X  H14  H  HCH2  0   0.206  -13.1222  -1.3279  -1.6805
 49X  H15  H  HCH2  0   0.206  -12.1456   0.3057  -0.0516
 49X  H16  H  HCH2  0   0.206  -12.1388  -0.9325   1.1847
 49X  H17  H  HCH2  0   0.206  -10.5999  -2.3240  -0.2210
 49X  H18  H  HCH2  0   0.206  -10.6036  -1.0818  -1.4526
 49X  H19  H  HCH2  0   0.206   -9.6123   0.5388   0.1825
 49X  H20  H  HCH2  0   0.206   -9.6073  -0.7074   1.4110
 49X  H21  H  HCH2  0   0.206   -8.0881  -2.1012  -0.0196
 49X  H22  H  HCH2  0   0.206   -8.0827  -0.8419  -1.2334
 49X  H23  H  HCH2  0   0.207   -7.0712   0.7442   0.4299
 49X  H24  H  HCH2  0   0.207   -7.0702  -0.5279   1.6316
 49X  H25  H  HCH2  0   0.208   -5.5857  -1.9089   0.1361
 49X  H26  H  HCH2  0   0.208   -5.5555  -0.5982  -1.0209
 49X  H27  H  HCH2  0   0.211   -4.5244   0.8907   0.7380
 49X  H28  H  HCH2  0   0.215   -4.5278  -0.4615   1.8510
 49X  H29  H  HCH2  0   0.218   -3.1020  -1.7527   0.1577
 49X  H30  H  HCH2  0   0.233   -3.0199  -0.2942  -0.8016
 49X  H31  H  HCH1  0   0.216   -1.9887   0.8802   1.2026
 49X  H32  H  HOH1  0   0.446   -1.9640  -1.7348   2.2298
 49X  H33  H  HCH1  0   0.246   -0.6271  -1.5133  -0.0937
 49X  H34  H  HOH1  0   0.442   -0.4997   1.2588  -0.6038
 49X  H35  H  HCH1  0   0.263    0.5984  -1.0294   1.9704
 49X  H36  H  H     0   0.258    0.0427   1.3102   2.4660
 49X  H37  H  H     0   0.250    2.1421   1.8184   0.3103
 49X  H38  H  HCH1  0   0.228    3.6223   3.4364   0.2200
 49X  H39  H  HCH2  0   0.201    5.1613   5.3866   0.3130
 49X  H40  H  HCH2  0   0.206    4.2956   5.9863   1.7291
 49X  H41  H  HOH1  0   0.456    6.0298   4.6372   2.3731
 49X  H42  H  HCH1  0   0.233    3.3019   5.2031  -1.2924
 49X  H43  H  HOH1  0   0.452    1.8672   6.9576  -0.6251
 49X  H44  H  HCH1  0   0.217    1.6155   3.5095  -1.2602
 49X  H45  H  HOH1  0   0.455   -0.1892   4.9318  -1.9379
 49X  H46  H  HCH1  0   0.242    0.1861   5.2260   0.8149
 49X  H47  H  HOH1  0   0.464   -1.3642   3.6405   0.6543
 49X  H48  H  HNH1  0   0.395    1.7422  -0.5033  -0.6655
 49X  H49  H  HCH2  0   0.269    3.6615  -2.6117  -0.6030
 49X  H50  H  HCH2  0   0.250    3.8810  -0.9483  -1.0875
 49X  H51  H  HCH2  0   0.221    5.6666  -0.6850   0.6687
 49X  H52  H  HCH2  0   0.221    5.4281  -2.3534   1.1461
 49X  H53  H  HCH2  0   0.210    6.0466  -3.0907  -1.1748
 49X  H54  H  HCH2  0   0.211    6.3311  -1.4215  -1.6205
 49X  H55  H  HCH2  0   0.210    8.1097  -1.2606   0.1386
 49X  H56  H  HCH2  0   0.209    7.8200  -2.9314   0.5766
 49X  H57  H  HCH2  0   0.211    8.4455  -3.6376  -1.7512
 49X  H58  H  HCH2  0   0.211    8.7656  -1.9665  -2.1650
 49X  H59  H  HCH2  0   0.219   10.5378  -1.8744  -0.3917
 49X  H60  H  HCH2  0   0.219   10.2203  -3.5502   0.0063
 49X  H61  H  HCH2  0   0.235   10.8385  -4.2150  -2.3320
 49X  H62  H  HCH2  0   0.236   11.1747  -2.5369  -2.7132
 49X  H63  H  HCR6  0   0.245   13.0364  -1.3377  -1.4381
 49X  H64  H  HCR6  0   0.251   15.3040  -1.5916  -0.5173
 49X  H65  H  HCR6  0   0.252   16.1651  -3.8393   0.0714
 49X  H66  H  HCR6  0   0.252   14.7300  -5.8269  -0.2789
 49X  H67  H  HCR6  0   0.243   12.4598  -5.5682  -1.1961
 49X  CAP  C  CH2   0  -0.416   -4.4610  -0.2017   0.7906

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
 49X  CBB  CBA  single    1.522  0.020  1.522
 49X  CBA  CAZ  single    1.524  0.020  1.524
 49X  CAZ  CAY  single    1.523  0.020  1.523
 49X  OBL  CAM  single    1.409  0.020  1.409
 49X  C1   OG   single    1.414  0.020  1.414
 49X  C1   CG2  single    1.545  0.020  1.545
 49X  C1   CAH  single    1.497  0.020  1.497
 49X  OG3  CG2  single    1.412  0.020  1.412
 49X  OG   CG   single    1.413  0.020  1.413
 49X  CG2  CG3  single    1.521  0.020  1.521
 49X  OBN  CAN  single    1.411  0.020  1.411
 49X  CAH  CAK  double    1.327  0.020  1.327
 49X  CAY  CAX  single    1.523  0.020  1.523
 49X  CAK  CAL  single    1.501  0.020  1.501
 49X  CAM  CAN  single    1.538  0.020  1.538
 49X  CAM  CAL  single    1.546  0.020  1.546
 49X  CAN  CAO  single    1.525  0.020  1.525
 49X  CAX  CAW  single    1.523  0.020  1.523
 49X  CAL  NBC  single    1.443  0.020  1.443
 49X  CG   CG5  single    1.515  0.020  1.515
 49X  CG   CG4  single    1.523  0.020  1.523
 49X  OG5  CG4  single    1.406  0.020  1.406
 49X  CG3  OG4  single    1.407  0.020  1.407
 49X  CG3  CG4  single    1.527  0.020  1.527
 49X  CG5  OG6  single    1.408  0.020  1.408
 49X  CAW  CAV  single    1.523  0.020  1.523
 49X  CAO  CAP  single    1.523  0.020  1.523
 49X  CAP  CAQ  single    1.524  0.020  1.524
 49X  NBC  CBD  single    1.346  0.020  1.346
 49X  CAT  CAS  single    1.523  0.020  1.523
 49X  CAT  CAU  single    1.523  0.020  1.523
 49X  OBM  CBD  double    1.223  0.020  1.223
 49X  CAV  CAU  single    1.523  0.020  1.523
 49X  CAS  CAR  single    1.523  0.020  1.523
 49X  CBD  CBE  single    1.515  0.020  1.515
 49X  CAR  CAQ  single    1.523  0.020  1.523
 49X  CBE  CBF  single    1.521  0.020  1.521
 49X  CBF  CBG  single    1.523  0.020  1.523
 49X  CBH  CBG  single    1.524  0.020  1.524
 49X  CBH  CBI  single    1.523  0.020  1.523
 49X  CBJ  CBI  single    1.523  0.020  1.523
 49X  CBJ  CBK  single    1.529  0.020  1.529
 49X  CBR  CBS  aromatic  1.388  0.020  1.388
 49X  CBR  CBO  aromatic  1.395  0.020  1.395
 49X  CBS  CBT  aromatic  1.390  0.020  1.390
 49X  CBK  CBO  single    1.503  0.020  1.503
 49X  CBO  CBV  aromatic  1.393  0.020  1.393
 49X  CBT  CBU  aromatic  1.388  0.020  1.388
 49X  CBV  CBU  aromatic  1.389  0.020  1.389
 49X  C1   H1   single    0.970  0.020  1.090
 49X  CBB  H2   single    0.970  0.020  1.090
 49X  CBB  H3   single    0.970  0.020  1.090
 49X  CBB  H4   single    0.970  0.020  1.090
 49X  CBA  H5   single    0.970  0.020  1.090
 49X  CBA  H6   single    0.970  0.020  1.090
 49X  CAZ  H7   single    0.970  0.020  1.090
 49X  CAZ  H8   single    0.970  0.020  1.090
 49X  CAY  H9   single    0.970  0.020  1.090
 49X  CAY  H10  single    0.970  0.020  1.090
 49X  CAX  H11  single    0.970  0.020  1.090
 49X  CAX  H12  single    0.970  0.020  1.090
 49X  CAW  H13  single    0.970  0.020  1.090
 49X  CAW  H14  single    0.970  0.020  1.090
 49X  CAV  H15  single    0.970  0.020  1.090
 49X  CAV  H16  single    0.970  0.020  1.090
 49X  CAU  H17  single    0.970  0.020  1.090
 49X  CAU  H18  single    0.970  0.020  1.090
 49X  CAT  H19  single    0.970  0.020  1.090
 49X  CAT  H20  single    0.970  0.020  1.090
 49X  CAS  H21  single    0.970  0.020  1.090
 49X  CAS  H22  single    0.970  0.020  1.090
 49X  CAR  H23  single    0.970  0.020  1.090
 49X  CAR  H24  single    0.970  0.020  1.090
 49X  CAQ  H25  single    0.970  0.020  1.090
 49X  CAQ  H26  single    0.970  0.020  1.090
 49X  CAP  H27  single    0.970  0.020  1.090
 49X  CAP  H28  single    0.970  0.020  1.090
 49X  CAO  H29  single    0.970  0.020  1.090
 49X  CAO  H30  single    0.970  0.020  1.090
 49X  CAN  H31  single    0.970  0.020  1.090
 49X  OBN  H32  single    0.850  0.020  0.980
 49X  CAM  H33  single    0.970  0.020  1.090
 49X  OBL  H34  single    0.850  0.020  0.980
 49X  CAL  H35  single    0.970  0.020  1.090
 49X  CAK  H36  single    0.930  0.020  1.080
 49X  CAH  H37  single    0.930  0.020  1.080
 49X  CG   H38  single    0.970  0.020  1.090
 49X  CG5  H39  single    0.970  0.020  1.090
 49X  CG5  H40  single    0.970  0.020  1.090
 49X  OG6  H41  single    0.850  0.020  0.980
 49X  CG4  H42  single    0.970  0.020  1.090
 49X  OG5  H43  single    0.850  0.020  0.980
 49X  CG3  H44  single    0.970  0.020  1.090
 49X  OG4  H45  single    0.850  0.020  0.980
 49X  CG2  H46  single    0.970  0.020  1.090
 49X  OG3  H47  single    0.850  0.020  0.980
 49X  NBC  H48  single    0.860  0.020  1.020
 49X  CBE  H49  single    0.970  0.020  1.090
 49X  CBE  H50  single    0.970  0.020  1.090
 49X  CBF  H51  single    0.970  0.020  1.090
 49X  CBF  H52  single    0.970  0.020  1.090
 49X  CBG  H53  single    0.970  0.020  1.090
 49X  CBG  H54  single    0.970  0.020  1.090
 49X  CBH  H55  single    0.970  0.020  1.090
 49X  CBH  H56  single    0.970  0.020  1.090
 49X  CBI  H57  single    0.970  0.020  1.090
 49X  CBI  H58  single    0.970  0.020  1.090
 49X  CBJ  H59  single    0.970  0.020  1.090
 49X  CBJ  H60  single    0.970  0.020  1.090
 49X  CBK  H61  single    0.970  0.020  1.090
 49X  CBK  H62  single    0.970  0.020  1.090
 49X  CBR  H63  single    0.930  0.020  1.080
 49X  CBS  H64  single    0.930  0.020  1.080
 49X  CBT  H65  single    0.930  0.020  1.080
 49X  CBU  H66  single    0.930  0.020  1.080
 49X  CBV  H67  single    0.930  0.020  1.080

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
 49X  H1   C1   CG2  107.68  3.000
 49X  H1   C1   OG   105.45  3.000
 49X  CG2  C1   OG   109.92  3.000
 49X  H1   C1   CAH  108.31  3.000
 49X  CG2  C1   CAH  111.04  3.000
 49X  OG   C1   CAH  114.09  3.000
 49X  H4   CBB  H3   107.44  3.000
 49X  H4   CBB  H2   107.63  3.000
 49X  H3   CBB  H2   107.63  3.000
 49X  H4   CBB  CBA  111.14  3.000
 49X  H3   CBB  CBA  111.14  3.000
 49X  H2   CBB  CBA  111.66  3.000
 49X  H6   CBA  H5   105.99  3.000
 49X  H6   CBA  CAZ  109.26  3.000
 49X  H5   CBA  CAZ  109.25  3.000
 49X  H6   CBA  CBB  109.59  3.000
 49X  H5   CBA  CBB  109.59  3.000
 49X  CAZ  CBA  CBB  112.93  3.000
 49X  H8   CAZ  H7   105.94  3.000
 49X  H8   CAZ  CAY  109.36  3.000
 49X  H7   CAZ  CAY  109.34  3.000
 49X  H8   CAZ  CBA  109.30  3.000
 49X  H7   CAZ  CBA  109.31  3.000
 49X  CAY  CAZ  CBA  113.33  3.000
 49X  H10  CAY  H9   105.94  3.000
 49X  H10  CAY  CAX  109.31  3.000
 49X  H9   CAY  CAX  109.32  3.000
 49X  H10  CAY  CAZ  109.32  3.000
 49X  H9   CAY  CAZ  109.31  3.000
 49X  CAX  CAY  CAZ  113.38  3.000
 49X  H12  CAX  H11  105.96  3.000
 49X  H12  CAX  CAW  109.35  3.000
 49X  H11  CAX  CAW  109.34  3.000
 49X  H12  CAX  CAY  109.35  3.000
 49X  H11  CAX  CAY  109.36  3.000
 49X  CAW  CAX  CAY  113.23  3.000
 49X  H14  CAW  H13  105.93  3.000
 49X  H14  CAW  CAV  109.30  3.000
 49X  H13  CAW  CAV  109.29  3.000
 49X  H14  CAW  CAX  109.30  3.000
 49X  H13  CAW  CAX  109.29  3.000
 49X  CAV  CAW  CAX  113.45  3.000
 49X  H16  CAV  H15  105.96  3.000
 49X  H16  CAV  CAU  109.37  3.000
 49X  H15  CAV  CAU  109.37  3.000
 49X  H16  CAV  CAW  109.35  3.000
 49X  H15  CAV  CAW  109.38  3.000
 49X  CAU  CAV  CAW  113.16  3.000
 49X  H18  CAU  H17  105.91  3.000
 49X  H18  CAU  CAT  109.30  3.000
 49X  H17  CAU  CAT  109.25  3.000
 49X  H18  CAU  CAV  109.30  3.000
 49X  H17  CAU  CAV  109.28  3.000
 49X  CAT  CAU  CAV  113.53  3.000
 49X  H20  CAT  H19  105.97  3.000
 49X  H20  CAT  CAS  109.40  3.000
 49X  H19  CAT  CAS  109.40  3.000
 49X  H20  CAT  CAU  109.34  3.000
 49X  H19  CAT  CAU  109.42  3.000
 49X  CAS  CAT  CAU  113.06  3.000
 49X  H22  CAS  H21  105.89  3.000
 49X  H22  CAS  CAR  109.33  3.000
 49X  H21  CAS  CAR  109.15  3.000
 49X  H22  CAS  CAT  109.29  3.000
 49X  H21  CAS  CAT  109.26  3.000
 49X  CAR  CAS  CAT  113.63  3.000
 49X  H24  CAR  H23  105.99  3.000
 49X  H24  CAR  CAQ  109.45  3.000
 49X  H23  CAR  CAQ  109.44  3.000
 49X  H24  CAR  CAS  109.32  3.000
 49X  H23  CAR  CAS  109.50  3.000
 49X  CAQ  CAR  CAS  112.91  3.000
 49X  H26  CAQ  H25  105.86  3.000
 49X  H26  CAQ  CAP  109.51  3.000
 49X  H25  CAQ  CAP  108.97  3.000
 49X  H26  CAQ  CAR  109.30  3.000
 49X  H25  CAQ  CAR  109.24  3.000
 49X  CAP  CAQ  CAR  113.66  3.000
 49X  H30  CAO  H29  105.84  3.000
 49X  H30  CAO  CAN  109.03  3.000
 49X  H29  CAO  CAN  108.36  3.000
 49X  H30  CAO  CAP  109.41  3.000
 49X  H29  CAO  CAP  109.70  3.000
 49X  CAN  CAO  CAP  114.15  3.000
 49X  H31  CAN  CAM  108.10  3.000
 49X  H31  CAN  OBN  105.30  3.000
 49X  CAM  CAN  OBN  111.82  3.000
 49X  H31  CAN  CAO  108.75  3.000
 49X  CAM  CAN  CAO  110.72  3.000
 49X  OBN  CAN  CAO  111.89  3.000
 49X  H32  OBN  CAN  108.37  3.000
 49X  H33  CAM  CAL  106.94  3.000
 49X  H33  CAM  OBL  105.79  3.000
 49X  CAL  CAM  OBL  110.59  3.000
 49X  H33  CAM  CAN  108.70  3.000
 49X  CAL  CAM  CAN  113.64  3.000
 49X  OBL  CAM  CAN  110.78  3.000
 49X  H34  OBL  CAM  108.60  3.000
 49X  H35  CAL  NBC  108.30  3.000
 49X  H35  CAL  CAK  109.89  3.000
 49X  NBC  CAL  CAK  113.43  3.000
 49X  H35  CAL  CAM  108.55  3.000
 49X  NBC  CAL  CAM  107.74  3.000
 49X  CAK  CAL  CAM  108.81  3.000
 49X  H36  CAK  CAH  119.37  3.000
 49X  H36  CAK  CAL  115.47  3.000
 49X  CAH  CAK  CAL  124.75  3.000
 49X  H37  CAH  CAK  119.41  3.000
 49X  H37  CAH  C1   118.24  3.000
 49X  CAK  CAH  C1   122.19  3.000
 49X  CG   OG   C1   115.41  3.000
 49X  H38  CG   CG4  106.48  3.000
 49X  H38  CG   CG5  107.54  3.000
 49X  CG4  CG   CG5  112.07  3.000
 49X  H38  CG   OG   110.95  3.000
 49X  CG4  CG   OG   111.85  3.000
 49X  CG5  CG   OG   107.90  3.000
 49X  H40  CG5  H39  107.09  3.000
 49X  H40  CG5  OG6  111.71  3.000
 49X  H39  CG5  OG6  111.62  3.000
 49X  H40  CG5  CG   109.74  3.000
 49X  H39  CG5  CG   107.98  3.000
 49X  OG6  CG5  CG   108.62  3.000
 49X  H41  OG6  CG5  108.03  3.000
 49X  H42  CG4  CG3  108.21  3.000
 49X  H42  CG4  OG5  111.08  3.000
 49X  CG3  CG4  OG5  111.73  3.000
 49X  H42  CG4  CG   107.44  3.000
 49X  CG3  CG4  CG   109.10  3.000
 49X  OG5  CG4  CG   109.17  3.000
 49X  H43  OG5  CG4  107.94  3.000
 49X  H44  CG3  CG2  109.09  3.000
 49X  H44  CG3  OG4  110.40  3.000
 49X  CG2  CG3  OG4  112.12  3.000
 49X  H44  CG3  CG4  107.58  3.000
 49X  OG4  CG3  CG4  107.64  3.000
 49X  CG2  CG3  CG4  109.90  3.000
 49X  H45  OG4  CG3  108.59  3.000
 49X  H46  CG2  OG3  110.22  3.000
 49X  H46  CG2  CG3  108.44  3.000
 49X  OG3  CG2  CG3  107.67  3.000
 49X  H46  CG2  C1   107.76  3.000
 49X  CG3  CG2  C1   110.63  3.000
 49X  OG3  CG2  C1   112.07  3.000
 49X  H47  OG3  CG2  108.92  3.000
 49X  H48  NBC  CBD  118.77  3.000
 49X  H48  NBC  CAL  117.59  3.000
 49X  CBD  NBC  CAL  123.60  3.000
 49X  CBE  CBD  OBM  122.74  3.000
 49X  CBE  CBD  NBC  114.56  3.000
 49X  OBM  CBD  NBC  122.67  3.000
 49X  H50  CBE  H49  105.85  3.000
 49X  H50  CBE  CBF  110.32  3.000
 49X  H49  CBE  CBF  109.53  3.000
 49X  H50  CBE  CBD  110.06  3.000
 49X  H49  CBE  CBD  106.88  3.000
 49X  CBF  CBE  CBD  113.85  3.000
 49X  H52  CBF  H51  106.46  3.000
 49X  H52  CBF  CBG  109.47  3.000
 49X  H51  CBF  CBG  109.51  3.000
 49X  H52  CBF  CBE  109.46  3.000
 49X  H51  CBF  CBE  109.79  3.000
 49X  CBG  CBF  CBE  112.00  3.000
 49X  H54  CBG  H53  106.09  3.000
 49X  H54  CBG  CBH  109.34  3.000
 49X  H53  CBG  CBH  109.19  3.000
 49X  H54  CBG  CBF  109.63  3.000
 49X  H53  CBG  CBF  109.29  3.000
 49X  CBH  CBG  CBF  113.06  3.000
 49X  H56  CBH  H55  106.14  3.000
 49X  H56  CBH  CBI  109.40  3.000
 49X  H55  CBH  CBI  109.41  3.000
 49X  H56  CBH  CBG  109.17  3.000
 49X  H55  CBH  CBG  109.43  3.000
 49X  CBI  CBH  CBG  113.05  3.000
 49X  H58  CBI  H57  106.10  3.000
 49X  H58  CBI  CBJ  109.31  3.000
 49X  H57  CBI  CBJ  109.20  3.000
 49X  H58  CBI  CBH  109.46  3.000
 49X  H57  CBI  CBH  109.33  3.000
 49X  CBJ  CBI  CBH  113.19  3.000
 49X  H60  CBJ  H59  106.24  3.000
 49X  H60  CBJ  CBK  109.27  3.000
 49X  H59  CBJ  CBK  109.27  3.000
 49X  H60  CBJ  CBI  109.58  3.000
 49X  H59  CBJ  CBI  109.60  3.000
 49X  CBK  CBJ  CBI  112.67  3.000
 49X  H62  CBK  H61  106.54  3.000
 49X  H62  CBK  CBO  109.74  3.000
 49X  H61  CBK  CBO  109.58  3.000
 49X  H62  CBK  CBJ  109.15  3.000
 49X  H61  CBK  CBJ  109.20  3.000
 49X  CBO  CBK  CBJ  112.46  3.000
 49X  CBV  CBO  CBR  118.27  3.000
 49X  CBV  CBO  CBK  121.01  3.000
 49X  CBR  CBO  CBK  120.70  3.000
 49X  H63  CBR  CBS  119.55  3.000
 49X  H63  CBR  CBO  119.47  3.000
 49X  CBS  CBR  CBO  120.99  3.000
 49X  H64  CBS  CBT  120.06  3.000
 49X  H64  CBS  CBR  119.79  3.000
 49X  CBT  CBS  CBR  120.15  3.000
 49X  H65  CBT  CBU  120.27  3.000
 49X  H65  CBT  CBS  120.29  3.000
 49X  CBU  CBT  CBS  119.44  3.000
 49X  H66  CBU  CBV  119.79  3.000
 49X  H66  CBU  CBT  120.06  3.000
 49X  CBV  CBU  CBT  120.15  3.000
 49X  H67  CBV  CBU  119.56  3.000
 49X  H67  CBV  CBO  119.43  3.000
 49X  CBU  CBV  CBO  121.00  3.000
 49X  H28  CAP  H27  106.25  3.000
 49X  H28  CAP  CAO  110.08  3.000
 49X  H27  CAP  CAO  109.33  3.000
 49X  H28  CAP  CAQ  109.18  3.000
 49X  H27  CAP  CAQ  109.58  3.000
 49X  CAO  CAP  CAQ  112.24  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
 49X  CONST_01  CBT  CBS  CBR  CBO     0.00   0.0  0
 49X  CONST_02  CBT  CBU  CBV  CBO     0.00   0.0  0
 49X  CONST_03  CBU  CBT  CBS  CBR     0.00   0.0  0
 49X  CONST_04  CBU  CBV  CBO  CBR     0.00   0.0  0
 49X  CONST_05  CBV  CBO  CBR  CBS     0.00   0.0  0
 49X  CONST_06  CBV  CBU  CBT  CBS     0.00   0.0  0
 49X  CONST_07  CBS  CBR  CBO  CBK   180.00   0.0  0
 49X  CONST_08  CBU  CBV  CBO  CBK   180.00   0.0  0
 49X  CONST_09  H64  CBS  CBR  CBO   180.00   0.0  0
 49X  CONST_10  H66  CBU  CBV  CBO   180.00   0.0  0
 49X  CONST_11  H65  CBT  CBS  CBR   180.00   0.0  0
 49X  CONST_12  H67  CBV  CBO  CBR   180.00   0.0  0
 49X  CONST_13  H63  CBR  CBS  CBT   180.00   0.0  0
 49X  CONST_14  OBM  CBD  NBC  CAL     0.00   0.0  0
 49X  CONST_15  CBE  CBD  NBC  CAL   180.00   0.0  0
 49X  CONST_16  H48  NBC  CBD  OBM   180.00   0.0  0
 49X  Var_01    CBR  CBO  CBK  CBJ   -79.14  30.0  2
 49X  Var_02    CAL  CAK  CAH  C1    166.89   0.0  2
 49X  Var_03    CBO  CBK  CBJ  CBI  -179.06  30.0  3
 49X  Var_04    CAY  CAZ  CBA  CBB  -179.97  30.0  3
 49X  Var_05    CAX  CAY  CAZ  CBA  -180.00  30.0  3
 49X  Var_06    CAW  CAX  CAY  CAZ  -179.96  30.0  3
 49X  Var_07    CAV  CAW  CAX  CAY  -179.94  30.0  3
 49X  Var_08    CAU  CAV  CAW  CAX  -179.95  30.0  3
 49X  Var_09    CAT  CAU  CAV  CAW  -179.72  30.0  3
 49X  Var_10    CAS  CAT  CAU  CAV  -179.89  30.0  1
 49X  Var_11    CAR  CAS  CAT  CAU  -179.10  30.0  3
 49X  Var_12    CAQ  CAR  CAS  CAT  -179.53  30.0  3
 49X  Var_13    CAP  CAQ  CAR  CAS  -177.34  30.0  3
 49X  Var_14    CAO  CAP  CAQ  CAR  -177.74  30.0  1
 49X  Var_15    CAN  CAO  CAP  CAQ  -173.01  30.0  1
 49X  Var_16    CBF  CBE  CBD  NBC   155.73  30.0  3
 49X  Var_17    CBG  CBF  CBE  CBD   177.69  30.0  3
 49X  Var_18    CBH  CBG  CBF  CBE  -177.76  30.0  3
 49X  Var_19    CBI  CBH  CBG  CBF   179.87  30.0  1
 49X  Var_20    CBJ  CBI  CBH  CBG  -178.46  30.0  3
 49X  Var_21    CBK  CBJ  CBI  CBH  -179.58  30.0  1
 49X  Var_22    H2   CBB  CBA  CAZ  -179.98  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
 49X  chir_01  C1   OG   CG2  CAH  negativ
 49X  chir_02  CAN  OBN  CAM  CAO  negativ
 49X  chir_03  CAM  OBL  CAN  CAL  positiv
 49X  chir_04  CAL  NBC  CAK  CAM  negativ
 49X  chir_05  CG   OG   CG4  CG5  negativ
 49X  chir_06  CG4  OG5  CG   CG3  negativ
 49X  chir_07  CG3  OG4  CG4  CG2  negativ
 49X  chir_08  CG2  OG3  C1   CG3  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
 49X  plan-1  CBK  0.020
 49X  plan-1  CBO  0.020
 49X  plan-1  CBR  0.020
 49X  plan-1  CBS  0.020
 49X  plan-1  CBT  0.020
 49X  plan-1  CBU  0.020
 49X  plan-1  CBV  0.020
 49X  plan-1  H63  0.020
 49X  plan-1  H64  0.020
 49X  plan-1  H65  0.020
 49X  plan-1  H66  0.020
 49X  plan-1  H67  0.020
 49X  plan-2  CAL  0.020
 49X  plan-2  NBC  0.020
 49X  plan-2  CBD  0.020
 49X  plan-2  OBM  0.020
 49X  plan-2  CBE  0.020
 49X  plan-2  H48  0.020
 49X  plan-3  C1   0.020
 49X  plan-3  CAL  0.020
 49X  plan-3  CAK  0.020
 49X  plan-3  CAH  0.020
 49X  plan-3  H36  0.020
 49X  plan-3  H37  0.020

