# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 16:21:45 2022
#   Inital geometry file: a 255 line input string
#   Ligand name: (2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
#
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
 GSL  GSL  '(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid'  ligand  120  48  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GSL
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
 GSL  C17   C  CH3    0  -0.662  -17.3079   -6.7828  -0.6653
 GSL  C16   C  CH2    0  -0.419  -16.5627   -5.4806  -0.9229
 GSL  C15   C  CH2    0  -0.406  -15.0863   -5.5593  -0.5554
 GSL  C14   C  CH2    0  -0.411  -14.3318   -4.2592  -0.8023
 GSL  C13   C  CH2    0  -0.411  -12.8615   -4.3333  -0.4110
 GSL  C12   C  CH2    0  -0.412  -12.1081   -3.0289  -0.6393
 GSL  C11   C  CH2    0  -0.411  -10.6498   -3.0941  -0.2037
 GSL  C10   C  CH2    0  -0.412   -9.8979   -1.7845  -0.4059
 GSL  C9    C  CH2    0  -0.411   -8.4592   -1.8362   0.0929
 GSL  C8    C  CH2    0  -0.411   -7.7108   -0.5207  -0.0808
 GSL  C7    C  CH2    0  -0.411   -6.2965   -0.5551   0.4856
 GSL  C6    C  CH2    0  -0.411   -5.5556    0.7675   0.3369
 GSL  C5    C  CH2    0  -0.413   -4.1629    0.7502   0.9552
 GSL  C4    C  CH2    0  -0.411   -3.4344    2.0818   0.8253
 GSL  C3    C  CH2    0  -0.451   -2.0580    2.0625   1.4800
 GSL  C2    C  CH1    0   0.040   -1.2911    3.3716   1.3245
 GSL  O     O  OH1    0  -0.664   -2.0031    4.4649   1.8600
 GSL  C1    C  CH1    0  -0.158    0.1133    3.2901   1.9512
 GSL  C     C  CH2    0  -0.140    0.8600    4.6183   1.9290
 GSL  O1    O  O2     0  -0.496    0.9908    5.0383   0.5877
 GSL  C29   C  CH1    0   0.236    2.0338    5.9273   0.3390
 GSL  O3    O  O2     0  -0.491    3.2889    5.3372   0.4890
 GSL  C28   C  CH1    0  -0.110    3.5307    4.2511  -0.3848
 GSL  C34   C  C      0   0.380    4.9091    3.6295  -0.0788
 GSL  O7    O  OC    -1  -0.612    5.2157    2.6803  -0.8318
 GSL  O6    O  O      0  -0.578    5.5750    4.0994   0.8534
 GSL  C33   C  CH1    0  -0.035    3.4257    4.6854  -1.8455
 GSL  O5    O  OH1    0  -0.675    4.4525    5.5815  -2.2070
 GSL  C32   C  CH1    0   0.032    2.0765    5.3646  -2.0884
 GSL  O4    O  OH1    0  -0.669    1.9687    5.9069  -3.3808
 GSL  C30   C  CH1    0   0.004    1.8627    6.4831  -1.0810
 GSL  O31   O  OH1    0  -0.665    0.5907    7.0406  -1.2816
 GSL  N     N  NH1    0  -0.642    0.8783    2.2584   1.2826
 GSL  C18   C  C      0   0.566    1.8418    1.5243   1.8765
 GSL  O2    O  O      0  -0.496    2.0646    1.5744   3.0774
 GSL  C19   C  CH2    0  -0.611    2.6311    0.6484   0.9252
 GSL  C20   C  CH2    0  -0.409    3.5730   -0.3321   1.6026
 GSL  C21   C  CH2    0  -0.417    4.4061   -1.0910   0.5770
 GSL  C22   C  CH2    0  -0.413    5.3811   -2.0809   1.2002
 GSL  C23   C  CH2    0  -0.411    6.1920   -2.8469   0.1627
 GSL  C24   C  CH2    0  -0.412    7.1829   -3.8320   0.7695
 GSL  C25   C  CH2    0  -0.412    7.9776   -4.6018  -0.2777
 GSL  C26   C  CH2    0  -0.412    8.9740   -5.5872   0.3197
 GSL  C27   C  CH2    0  -0.411    9.7606   -6.3580  -0.7328
 GSL  C38   C  CH2    0  -0.412   10.7580   -7.3450  -0.1393
 GSL  C37   C  CH2    0  -0.406   11.5413   -8.1177  -1.1926
 GSL  C36   C  CH2    0  -0.420   12.5378   -9.1061  -0.5991
 GSL  C35   C  CH3    0  -0.662   13.3148   -9.8748  -1.6587
 GSL  H171  H  HCH3   0   0.215  -17.2640   -7.0602   0.3898
 GSL  H172  H  HCH3   0   0.225  -18.3599   -6.7058  -0.9427
 GSL  H173  H  HCH3   0   0.215  -16.8743   -7.6049  -1.2380
 GSL  H161  H  HCH2   0   0.210  -16.6588   -5.2059  -1.9781
 GSL  H162  H  HCH2   0   0.210  -17.0321   -4.6702  -0.3565
 GSL  H151  H  HCH2   0   0.205  -14.9917   -5.8376   0.5004
 GSL  H152  H  HCH2   0   0.206  -14.6135   -6.3689  -1.1228
 GSL  H141  H  HCH2   0   0.206  -14.4143   -3.9862  -1.8604
 GSL  H142  H  HCH2   0   0.206  -14.8139   -3.4489  -0.2440
 GSL  H131  H  HCH2   0   0.205  -12.7835   -4.6138   0.6456
 GSL  H132  H  HCH2   0   0.206  -12.3750   -5.1387  -0.9724
 GSL  H121  H  HCH2   0   0.206  -12.1619   -2.7577  -1.6995
 GSL  H122  H  HCH2   0   0.205  -12.6108   -2.2211  -0.0957
 GSL  H111  H  HCH2   0   0.205  -10.6032   -3.3751   0.8545
 GSL  H112  H  HCH2   0   0.207  -10.1410   -3.8958  -0.7504
 GSL  H101  H  HCH2   0   0.206   -9.9084   -1.5170  -1.4683
 GSL  H102  H  HCH2   0   0.205  -10.4293   -0.9791   0.1134
 GSL  H91   H  HCH2   0   0.205   -8.4571   -2.1135   1.1531
 GSL  H92   H  HCH2   0   0.206   -7.9205   -2.6352  -0.4285
 GSL  H81   H  HCH2   0   0.207   -7.6732   -0.2583  -1.1438
 GSL  H82   H  HCH2   0   0.205   -8.2734    0.2821   0.4088
 GSL  H71   H  HCH2   0   0.205   -6.3411   -0.8261   1.5464
 GSL  H72   H  HCH2   0   0.206   -5.7263   -1.3511  -0.0059
 GSL  H61   H  HCH2   0   0.207   -5.4805    1.0271  -0.7248
 GSL  H62   H  HCH2   0   0.205   -6.1443    1.5657   0.8025
 GSL  H51   H  HCH2   0   0.207   -4.2424    0.4831   2.0148
 GSL  H52   H  HCH2   0   0.207   -3.5667   -0.0410   0.4874
 GSL  H41   H  HCH2   0   0.210   -3.3281    2.3363  -0.2350
 GSL  H42   H  HCH2   0   0.212   -4.0473    2.8711   1.2694
 GSL  H31A  H  HCH2   0   0.218   -2.1574    1.8288   2.5478
 GSL  H32A  H  HCH2   0   0.229   -1.4689    1.2499   1.0475
 GSL  H2    H  HCH1   0   0.226   -1.1831    3.5910   0.2562
 GSL  HO    H  HOH1   0   0.444   -2.2359    4.2570   2.7717
 GSL  H1    H  HCH1   0   0.254    0.0025    2.9977   3.0001
 GSL  H1A   H  HCH2   0   0.219    0.3230    5.3694   2.5187
 GSL  H2A   H  HCH2   0   0.226    1.8376    4.4702   2.4001
 GSL  H29   H  HCH1   0   0.224    2.0161    6.7540   1.0652
 GSL  H28   H  HCH1   0   0.210    2.7782    3.4675  -0.2283
 GSL  H33   H  HCH1   0   0.224    3.4648    3.7781  -2.4630
 GSL  HO5   H  HOH1   0   0.451    5.2700    5.0796  -2.2802
 GSL  H32   H  HCH1   0   0.213    1.3027    4.6006  -1.9217
 GSL  HO4   H  HOH1   0   0.448    2.0916    5.1949  -4.0168
 GSL  H30   H  HCH1   0   0.219    2.6495    7.2379  -1.2189
 GSL  H31   H  HOH1   0   0.451    0.4982    7.8017  -0.7002
 GSL  HN    H  HNH1   0   0.396    0.8077    2.2097   0.2777
 GSL  H191  H  HCH2   0   0.259    1.9357    0.1158   0.2686
 GSL  H192  H  HCH2   0   0.274    3.2147    1.3026   0.2676
 GSL  H201  H  HCH2   0   0.219    4.2398    0.2027   2.2834
 GSL  H202  H  HCH2   0   0.219    3.0071   -1.0394   2.2153
 GSL  H211  H  HCH2   0   0.208    3.7393   -1.6233  -0.1107
 GSL  H212  H  HCH2   0   0.211    4.9599   -0.3690  -0.0339
 GSL  H221  H  HCH2   0   0.208    6.0624   -1.5477   1.8727
 GSL  H222  H  HCH2   0   0.207    4.8307   -2.7912   1.8270
 GSL  H231  H  HCH2   0   0.206    5.5074   -3.3846  -0.5029
 GSL  H232  H  HCH2   0   0.207    6.7319   -2.1348  -0.4715
 GSL  H241  H  HCH2   0   0.207    7.8749   -3.2942   1.4271
 GSL  H242  H  HCH2   0   0.206    6.6459   -4.5406   1.4100
 GSL  H251  H  HCH2   0   0.206    7.2836   -5.1400  -0.9331
 GSL  H252  H  HCH2   0   0.206    8.5106   -3.8923  -0.9206
 GSL  H261  H  HCH2   0   0.206    9.6715   -5.0493   0.9715
 GSL  H262  H  HCH2   0   0.206    8.4423   -6.2953   0.9650
 GSL  H271  H  HCH2   0   0.206    9.0622   -6.8952  -1.3842
 GSL  H272  H  HCH2   0   0.206   10.2917   -5.6497  -1.3785
 GSL  H381  H  HCH2   0   0.206   11.4580   -6.8078   0.5105
 GSL  H382  H  HCH2   0   0.206   10.2272   -8.0521   0.5080
 GSL  H371  H  HCH2   0   0.205   10.8417   -8.6549  -1.8430
 GSL  H372  H  HCH2   0   0.205   12.0735   -7.4115  -1.8398
 GSL  H361  H  HCH2   0   0.210   13.2366   -8.5687   0.0498
 GSL  H362  H  HCH2   0   0.210   12.0055   -9.8105   0.0480
 GSL  H351  H  HCH3   0   0.225   14.0198  -10.5760  -1.2102
 GSL  H352  H  HCH3   0   0.215   12.6432  -10.4464  -2.3018
 GSL  H353  H  HCH3   0   0.216   13.8835   -9.1976  -2.2985

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
 GSL  C17  C16   single  1.522  0.020  1.522
 GSL  C17  H171  single  0.970  0.020  1.090
 GSL  C17  H172  single  0.970  0.020  1.090
 GSL  C17  H173  single  0.970  0.020  1.090
 GSL  C16  C15   single  1.524  0.020  1.524
 GSL  C16  H161  single  0.970  0.020  1.090
 GSL  C16  H162  single  0.970  0.020  1.090
 GSL  C15  C14   single  1.523  0.020  1.523
 GSL  C15  H151  single  0.970  0.020  1.090
 GSL  C15  H152  single  0.970  0.020  1.090
 GSL  C14  C13   single  1.523  0.020  1.523
 GSL  C14  H141  single  0.970  0.020  1.090
 GSL  C14  H142  single  0.970  0.020  1.090
 GSL  C13  C12   single  1.524  0.020  1.524
 GSL  C13  H131  single  0.970  0.020  1.090
 GSL  C13  H132  single  0.970  0.020  1.090
 GSL  C12  C11   single  1.523  0.020  1.523
 GSL  C12  H121  single  0.970  0.020  1.090
 GSL  C12  H122  single  0.970  0.020  1.090
 GSL  C11  C10   single  1.524  0.020  1.524
 GSL  C11  H111  single  0.970  0.020  1.090
 GSL  C11  H112  single  0.970  0.020  1.090
 GSL  C10  C9    single  1.524  0.020  1.524
 GSL  C10  H101  single  0.970  0.020  1.090
 GSL  C10  H102  single  0.970  0.020  1.090
 GSL  C9   C8    single  1.523  0.020  1.523
 GSL  C9   H91   single  0.970  0.020  1.090
 GSL  C9   H92   single  0.970  0.020  1.090
 GSL  C8   C7    single  1.524  0.020  1.524
 GSL  C8   H81   single  0.970  0.020  1.090
 GSL  C8   H82   single  0.970  0.020  1.090
 GSL  C7   C6    single  1.523  0.020  1.523
 GSL  C7   H71   single  0.970  0.020  1.090
 GSL  C7   H72   single  0.970  0.020  1.090
 GSL  C6   C5    single  1.524  0.020  1.524
 GSL  C6   H61   single  0.970  0.020  1.090
 GSL  C6   H62   single  0.970  0.020  1.090
 GSL  C5   C4    single  1.523  0.020  1.523
 GSL  C5   H51   single  0.970  0.020  1.090
 GSL  C5   H52   single  0.970  0.020  1.090
 GSL  C4   C3    single  1.524  0.020  1.524
 GSL  C4   H41   single  0.970  0.020  1.090
 GSL  C4   H42   single  0.970  0.020  1.090
 GSL  C3   C2    single  1.525  0.020  1.525
 GSL  C3   H31A  single  0.970  0.020  1.090
 GSL  C3   H32A  single  0.970  0.020  1.090
 GSL  C2   O     single  1.410  0.020  1.410
 GSL  C2   C1    single  1.540  0.020  1.540
 GSL  C2   H2    single  0.970  0.020  1.090
 GSL  O    HO    single  0.850  0.020  0.980
 GSL  C1   C     single  1.524  0.020  1.524
 GSL  C1   N     single  1.448  0.020  1.448
 GSL  C1   H1    single  0.970  0.020  1.090
 GSL  C    O1    single  1.412  0.020  1.412
 GSL  C    H1A   single  0.970  0.020  1.090
 GSL  C    H2A   single  0.970  0.020  1.090
 GSL  O1   C29   single  1.393  0.020  1.393
 GSL  C29  O3    single  1.395  0.020  1.395
 GSL  C29  C30   single  1.534  0.020  1.534
 GSL  C29  H29   single  0.970  0.020  1.090
 GSL  O3   C28   single  1.415  0.020  1.415
 GSL  C28  C34   single  1.543  0.020  1.543
 GSL  C28  C33   single  1.527  0.020  1.527
 GSL  C28  H28   single  0.970  0.020  1.090
 GSL  C34  O7    deloc   1.250  0.020  1.250
 GSL  C34  O6    deloc   1.238  0.020  1.238
 GSL  C33  O5    single  1.410  0.020  1.410
 GSL  C33  C32   single  1.530  0.020  1.530
 GSL  C33  H33   single  0.970  0.020  1.090
 GSL  O5   HO5   single  0.850  0.020  0.980
 GSL  C32  O4    single  1.406  0.020  1.406
 GSL  C32  C30   single  1.520  0.020  1.520
 GSL  C32  H32   single  0.970  0.020  1.090
 GSL  O4   HO4   single  0.850  0.020  0.980
 GSL  C30  O31   single  1.403  0.020  1.403
 GSL  C30  H30   single  0.970  0.020  1.090
 GSL  O31  H31   single  0.850  0.020  0.980
 GSL  N    C18   single  1.349  0.020  1.349
 GSL  N    HN    single  0.860  0.020  1.020
 GSL  C18  O2    double  1.222  0.020  1.222
 GSL  C18  C19   single  1.515  0.020  1.515
 GSL  C19  C20   single  1.519  0.020  1.519
 GSL  C19  H191  single  0.970  0.020  1.090
 GSL  C19  H192  single  0.970  0.020  1.090
 GSL  C20  C21   single  1.524  0.020  1.524
 GSL  C20  H201  single  0.970  0.020  1.090
 GSL  C20  H202  single  0.970  0.020  1.090
 GSL  C21  C22   single  1.523  0.020  1.523
 GSL  C21  H211  single  0.970  0.020  1.090
 GSL  C21  H212  single  0.970  0.020  1.090
 GSL  C22  C23   single  1.523  0.020  1.523
 GSL  C22  H221  single  0.970  0.020  1.090
 GSL  C22  H222  single  0.970  0.020  1.090
 GSL  C23  C24   single  1.523  0.020  1.523
 GSL  C23  H231  single  0.970  0.020  1.090
 GSL  C23  H232  single  0.970  0.020  1.090
 GSL  C24  C25   single  1.523  0.020  1.523
 GSL  C24  H241  single  0.970  0.020  1.090
 GSL  C24  H242  single  0.970  0.020  1.090
 GSL  C25  C26   single  1.523  0.020  1.523
 GSL  C25  H251  single  0.970  0.020  1.090
 GSL  C25  H252  single  0.970  0.020  1.090
 GSL  C26  C27   single  1.523  0.020  1.523
 GSL  C26  H261  single  0.970  0.020  1.090
 GSL  C26  H262  single  0.970  0.020  1.090
 GSL  C27  C38   single  1.524  0.020  1.524
 GSL  C27  H271  single  0.970  0.020  1.090
 GSL  C27  H272  single  0.970  0.020  1.090
 GSL  C38  C37   single  1.523  0.020  1.523
 GSL  C38  H381  single  0.970  0.020  1.090
 GSL  C38  H382  single  0.970  0.020  1.090
 GSL  C37  C36   single  1.524  0.020  1.524
 GSL  C37  H371  single  0.970  0.020  1.090
 GSL  C37  H372  single  0.970  0.020  1.090
 GSL  C36  C35   single  1.522  0.020  1.522
 GSL  C36  H361  single  0.970  0.020  1.090
 GSL  C36  H362  single  0.970  0.020  1.090
 GSL  C35  H351  single  0.970  0.020  1.090
 GSL  C35  H352  single  0.970  0.020  1.090
 GSL  C35  H353  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
 GSL  H173  C17  H172  107.63  3.000
 GSL  H173  C17  H171  107.44  3.000
 GSL  H172  C17  H171  107.61  3.000
 GSL  H173  C17  C16   111.16  3.000
 GSL  H172  C17  C16   111.63  3.000
 GSL  H171  C17  C16   111.17  3.000
 GSL  H162  C16  H161  105.99  3.000
 GSL  H162  C16  C15   109.21  3.000
 GSL  H161  C16  C15   109.31  3.000
 GSL  H162  C16  C17   109.62  3.000
 GSL  H161  C16  C17   109.56  3.000
 GSL  C15   C16  C17   112.91  3.000
 GSL  H152  C15  H151  105.90  3.000
 GSL  H152  C15  C14   109.44  3.000
 GSL  H151  C15  C14   109.28  3.000
 GSL  H152  C15  C16   109.35  3.000
 GSL  H151  C15  C16   109.22  3.000
 GSL  C14   C15  C16   113.38  3.000
 GSL  H142  C14  H141  105.94  3.000
 GSL  H142  C14  C13   109.25  3.000
 GSL  H141  C14  C13   109.44  3.000
 GSL  H142  C14  C15   109.30  3.000
 GSL  H141  C14  C15   109.38  3.000
 GSL  C13   C14  C15   113.26  3.000
 GSL  H132  C13  H131  105.92  3.000
 GSL  H132  C13  C12   109.45  3.000
 GSL  H131  C13  C12   109.17  3.000
 GSL  H132  C13  C14   109.43  3.000
 GSL  H131  C13  C14   109.20  3.000
 GSL  C12   C13  C14   113.40  3.000
 GSL  H122  C12  H121  105.96  3.000
 GSL  H122  C12  C11   109.20  3.000
 GSL  H121  C12  C11   109.53  3.000
 GSL  H122  C12  C13   109.27  3.000
 GSL  H121  C12  C13   109.43  3.000
 GSL  C11   C12  C13   113.20  3.000
 GSL  H112  C11  H111  105.93  3.000
 GSL  H112  C11  C10   109.48  3.000
 GSL  H111  C11  C10   109.12  3.000
 GSL  H112  C11  C12   109.46  3.000
 GSL  H111  C11  C12   109.14  3.000
 GSL  C10   C11  C12   113.44  3.000
 GSL  H102  C10  H101  105.98  3.000
 GSL  H102  C10  C9    109.13  3.000
 GSL  H101  C10  C9    109.56  3.000
 GSL  H102  C10  C11   109.24  3.000
 GSL  H101  C10  C11   109.50  3.000
 GSL  C9    C10  C11   113.17  3.000
 GSL  H92   C9   H91   105.96  3.000
 GSL  H92   C9   C8    109.50  3.000
 GSL  H91   C9   C8    109.13  3.000
 GSL  H92   C9   C10   109.47  3.000
 GSL  H91   C9   C10   109.10  3.000
 GSL  C8    C9   C10   113.41  3.000
 GSL  H82   C8   H81   106.00  3.000
 GSL  H82   C8   C7    109.08  3.000
 GSL  H81   C8   C7    109.52  3.000
 GSL  H82   C8   C9    109.23  3.000
 GSL  H81   C8   C9    109.53  3.000
 GSL  C7    C8   C9    113.21  3.000
 GSL  H72   C7   H71   106.01  3.000
 GSL  H72   C7   C6    109.50  3.000
 GSL  H71   C7   C6    109.21  3.000
 GSL  H72   C7   C8    109.43  3.000
 GSL  H71   C7   C8    109.13  3.000
 GSL  C6    C7   C8    113.30  3.000
 GSL  H62   C6   H61   106.02  3.000
 GSL  H62   C6   C5    109.08  3.000
 GSL  H61   C6   C5    109.47  3.000
 GSL  H62   C6   C7    109.25  3.000
 GSL  H61   C6   C7    109.49  3.000
 GSL  C5    C6   C7    113.27  3.000
 GSL  H52   C5   H51   106.04  3.000
 GSL  H52   C5   C4    109.55  3.000
 GSL  H51   C5   C4    109.29  3.000
 GSL  H52   C5   C6    109.41  3.000
 GSL  H51   C5   C6    109.19  3.000
 GSL  C4    C5   C6    113.11  3.000
 GSL  H42   C4   H41   106.24  3.000
 GSL  H42   C4   C3    109.93  3.000
 GSL  H41   C4   C3    109.33  3.000
 GSL  H42   C4   C5    109.17  3.000
 GSL  H41   C4   C5    109.39  3.000
 GSL  C3    C4   C5    112.59  3.000
 GSL  H32A  C3   H31A  105.99  3.000
 GSL  H32A  C3   C2    109.08  3.000
 GSL  H31A  C3   C2    109.12  3.000
 GSL  H32A  C3   C4    109.04  3.000
 GSL  H31A  C3   C4    109.80  3.000
 GSL  C2    C3   C4    113.54  3.000
 GSL  H2    C2   C1    108.50  3.000
 GSL  H2    C2   O     105.35  3.000
 GSL  C1    C2   O     110.30  3.000
 GSL  H2    C2   C3    108.71  3.000
 GSL  C1    C2   C3    111.81  3.000
 GSL  O     C2   C3    111.89  3.000
 GSL  HO    O    C2    108.30  3.000
 GSL  H1    C1   N     107.79  3.000
 GSL  H1    C1   C     107.24  3.000
 GSL  N     C1   C     110.82  3.000
 GSL  H1    C1   C2    108.17  3.000
 GSL  N     C1   C2    109.36  3.000
 GSL  C     C1   C2    113.25  3.000
 GSL  H2A   C    H1A   107.38  3.000
 GSL  H2A   C    O1    111.48  3.000
 GSL  H1A   C    O1    110.66  3.000
 GSL  H2A   C    C1    108.26  3.000
 GSL  H1A   C    C1    110.46  3.000
 GSL  O1    C    C1    108.57  3.000
 GSL  C29   O1   C     115.40  3.000
 GSL  H29   C29  C30   109.68  3.000
 GSL  H29   C29  O3    105.15  3.000
 GSL  C30   C29  O3    110.68  3.000
 GSL  H29   C29  O1    110.46  3.000
 GSL  C30   C29  O1    108.23  3.000
 GSL  O3    C29  O1    112.62  3.000
 GSL  C28   O3   C29   114.33  3.000
 GSL  H28   C28  C33   106.99  3.000
 GSL  H28   C28  C34   107.25  3.000
 GSL  C33   C28  C34   111.45  3.000
 GSL  H28   C28  O3    110.05  3.000
 GSL  C33   C28  O3    111.14  3.000
 GSL  C34   C28  O3    109.85  3.000
 GSL  O6    C34  O7    127.58  3.000
 GSL  O6    C34  C28   118.48  3.000
 GSL  O7    C34  C28   113.94  3.000
 GSL  H33   C33  C32   107.99  3.000
 GSL  H33   C33  O5    110.79  3.000
 GSL  C32   C33  O5    108.62  3.000
 GSL  H33   C33  C28   107.48  3.000
 GSL  C32   C33  C28   109.80  3.000
 GSL  O5    C33  C28   112.08  3.000
 GSL  HO5   O5   C33   107.87  3.000
 GSL  H32   C32  C30   108.15  3.000
 GSL  H32   C32  O4    110.70  3.000
 GSL  C30   C32  O4    108.34  3.000
 GSL  H32   C32  C33   106.73  3.000
 GSL  C30   C32  C33   110.20  3.000
 GSL  O4    C32  C33   112.64  3.000
 GSL  HO4   O4   C32   108.20  3.000
 GSL  H30   C30  O31   110.98  3.000
 GSL  H30   C30  C32   108.75  3.000
 GSL  O31   C30  C32   108.97  3.000
 GSL  H30   C30  C29   106.56  3.000
 GSL  O31   C30  C29   112.17  3.000
 GSL  C32   C30  C29   109.33  3.000
 GSL  H31   O31  C30   108.36  3.000
 GSL  HN    N    C18   117.54  3.000
 GSL  HN    N    C1    117.23  3.000
 GSL  C18   N    C1    124.18  3.000
 GSL  C19   C18  O2    123.06  3.000
 GSL  C19   C18  N     114.22  3.000
 GSL  O2    C18  N     122.71  3.000
 GSL  H192  C19  H191  105.59  3.000
 GSL  H192  C19  C20   108.83  3.000
 GSL  H191  C19  C20   110.32  3.000
 GSL  H192  C19  C18   108.00  3.000
 GSL  H191  C19  C18   109.09  3.000
 GSL  C20   C19  C18   114.60  3.000
 GSL  H202  C20  H201  106.45  3.000
 GSL  H202  C20  C21   109.75  3.000
 GSL  H201  C20  C21   109.23  3.000
 GSL  H202  C20  C19   110.27  3.000
 GSL  H201  C20  C19   109.90  3.000
 GSL  C21   C20  C19   111.13  3.000
 GSL  H212  C21  H211  106.12  3.000
 GSL  H212  C21  C22   109.44  3.000
 GSL  H211  C21  C22   109.31  3.000
 GSL  H212  C21  C20   108.86  3.000
 GSL  H211  C21  C20   109.36  3.000
 GSL  C22   C21  C20   113.48  3.000
 GSL  H222  C22  H221  106.07  3.000
 GSL  H222  C22  C23   109.33  3.000
 GSL  H221  C22  C23   109.38  3.000
 GSL  H222  C22  C21   109.50  3.000
 GSL  H221  C22  C21   109.45  3.000
 GSL  C23   C22  C21   112.89  3.000
 GSL  H232  C23  H231  105.97  3.000
 GSL  H232  C23  C24   109.29  3.000
 GSL  H231  C23  C24   109.33  3.000
 GSL  H232  C23  C22   109.25  3.000
 GSL  H231  C23  C22   109.14  3.000
 GSL  C24   C23  C22   113.58  3.000
 GSL  H242  C24  H241  106.02  3.000
 GSL  H242  C24  C25   109.31  3.000
 GSL  H241  C24  C25   109.34  3.000
 GSL  H242  C24  C23   109.41  3.000
 GSL  H241  C24  C23   109.42  3.000
 GSL  C25   C24  C23   113.10  3.000
 GSL  H252  C25  H251  105.97  3.000
 GSL  H252  C25  C26   109.31  3.000
 GSL  H251  C25  C26   109.33  3.000
 GSL  H252  C25  C24   109.26  3.000
 GSL  H251  C25  C24   109.20  3.000
 GSL  C26   C25  C24   113.48  3.000
 GSL  H262  C26  H261  106.01  3.000
 GSL  H262  C26  C27   109.30  3.000
 GSL  H261  C26  C27   109.31  3.000
 GSL  H262  C26  C25   109.36  3.000
 GSL  H261  C26  C25   109.40  3.000
 GSL  C27   C26  C25   113.21  3.000
 GSL  H272  C27  H271  105.99  3.000
 GSL  H272  C27  C38   109.34  3.000
 GSL  H271  C27  C38   109.35  3.000
 GSL  H272  C27  C26   109.29  3.000
 GSL  H271  C27  C26   109.24  3.000
 GSL  C38   C27  C26   113.37  3.000
 GSL  H382  C38  H381  105.99  3.000
 GSL  H382  C38  C37   109.28  3.000
 GSL  H381  C38  C37   109.29  3.000
 GSL  H382  C38  C27   109.33  3.000
 GSL  H381  C38  C27   109.36  3.000
 GSL  C37   C38  C27   113.32  3.000
 GSL  H372  C37  H371  105.99  3.000
 GSL  H372  C37  C36   109.30  3.000
 GSL  H371  C37  C36   109.31  3.000
 GSL  H372  C37  C38   109.34  3.000
 GSL  H371  C37  C38   109.32  3.000
 GSL  C36   C37  C38   113.33  3.000
 GSL  H362  C36  H361  106.02  3.000
 GSL  H362  C36  C35   109.55  3.000
 GSL  H361  C36  C35   109.55  3.000
 GSL  H362  C36  C37   109.25  3.000
 GSL  H361  C36  C37   109.27  3.000
 GSL  C35   C36  C37   112.96  3.000
 GSL  H353  C35  H352  107.46  3.000
 GSL  H353  C35  H351  107.65  3.000
 GSL  H352  C35  H351  107.66  3.000
 GSL  H353  C35  C36   111.14  3.000
 GSL  H352  C35  C36   111.13  3.000
 GSL  H351  C35  C36   111.61  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
 GSL  CONST_01  O2    C18  N    C1      0.00   0.0  0
 GSL  CONST_02  C19   C18  N    C1    180.00   0.0  0
 GSL  CONST_03  HN    N    C18  O2    180.00   0.0  0
 GSL  Var_01    H1A   C    O1   C29    81.44  30.0  1
 GSL  Var_02    C14   C15  C16  C17  -179.70  30.0  3
 GSL  Var_03    C13   C14  C15  C16   178.98  30.0  3
 GSL  Var_04    C12   C13  C14  C15  -179.23  30.0  3
 GSL  Var_05    C11   C12  C13  C14   178.10  30.0  3
 GSL  Var_06    C10   C11  C12  C13  -178.94  30.0  3
 GSL  Var_07    C9    C10  C11  C12   177.25  30.0  3
 GSL  Var_08    C8    C9   C10  C11  -178.83  30.0  3
 GSL  Var_09    C7    C8   C9   C10   176.98  30.0  3
 GSL  Var_10    C6    C7   C8   C9   -178.90  30.0  3
 GSL  Var_11    C5    C6   C7   C8    177.60  30.0  3
 GSL  Var_12    C4    C5   C6   C7   -179.02  30.0  3
 GSL  Var_13    C3    C4   C5   C6    178.47  30.0  3
 GSL  Var_14    C2    C3   C4   C5    178.17  30.0  3
 GSL  Var_15    C20   C19  C18  N    -171.29  30.0  3
 GSL  Var_16    C21   C20  C19  C18  -175.41  30.0  3
 GSL  Var_17    C22   C21  C20  C19   179.42  30.0  3
 GSL  Var_18    C23   C22  C21  C20   179.14  30.0  3
 GSL  Var_19    C24   C23  C22  C21   179.42  30.0  3
 GSL  Var_20    C25   C24  C23  C22   179.42  30.0  3
 GSL  Var_21    C26   C25  C24  C23   179.85  30.0  3
 GSL  Var_22    C27   C26  C25  C24   179.74  30.0  3
 GSL  Var_23    C38   C27  C26  C25  -179.98  30.0  3
 GSL  Var_24    C37   C38  C27  C26   179.85  30.0  3
 GSL  Var_25    C36   C37  C38  C27  -179.93  30.0  3
 GSL  Var_26    C35   C36  C37  C38   179.94  30.0  3
 GSL  Var_27    H171  C17  C16  C15    60.28  30.0  3
 GSL  Var_28    H351  C35  C36  C37  -179.92  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
 GSL  chir_01  C2   C3   O    C1   negativ
 GSL  chir_02  C1   N    C2   C    positiv
 GSL  chir_03  C29  O1   O3   C30  negativ
 GSL  chir_04  C28  O3   C34  C33  positiv
 GSL  chir_05  C33  O5   C28  C32  negativ
 GSL  chir_06  C32  O4   C30  C33  positiv
 GSL  chir_07  C30  O31  C32  C29  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
 GSL  plan-1  C1   0.020
 GSL  plan-1  N    0.020
 GSL  plan-1  C18  0.020
 GSL  plan-1  O2   0.020
 GSL  plan-1  C19  0.020
 GSL  plan-1  HN   0.020
 GSL  plan-2  C28  0.020
 GSL  plan-2  C34  0.020
 GSL  plan-2  O7   0.020
 GSL  plan-2  O6   0.020

