# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:41:58 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-nitrophenyl beta-D-glucopyranosyl-(1->3)-3-thio-beta-D-glucopyranosyl-(1->3)hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O
#
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
 LAM  LAM  '4-nitrophenyl beta-D-glucopyranosyl-(1->3)-3-thio-beta-D-glucopyranosyl-(1->3)hexopyranoside'  ligand  78  43  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LAM
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
 LAM  C1    C  CH1    0  -0.146  -3.9526  -1.3856  -0.1040
 LAM  C2    C  CH1    0   0.035  -3.6312  -2.8818  -0.1659
 LAM  O2    O  OH1    0  -0.673  -2.2812  -3.1263  -0.4546
 LAM  C3    C  CH1    0  -0.006  -4.4681  -3.5166  -1.2704
 LAM  O3    O  OH1    0  -0.673  -4.3387  -4.9183  -1.2953
 LAM  C4    C  CH1    0   0.034  -5.9448  -3.1981  -1.0763
 LAM  O4    O  OH1    0  -0.672  -6.7132  -3.6521  -2.1623
 LAM  C5    C  CH1    0  -0.016  -6.1250  -1.6841  -0.9637
 LAM  O5    O  O2     0  -0.469  -5.3246  -1.1867   0.0939
 LAM  C6    C  CH2    0  -0.156  -7.5606  -1.3071  -0.6658
 LAM  O6    O  OH1    0  -0.669  -7.6697   0.0957  -0.6456
 LAM  C1A   C  CH1    0   0.299  -0.3029   1.9800  -0.2789
 LAM  C2A   C  CH1    0   0.056  -0.9169   0.6574   0.1823
 LAM  C3A   C  CH1    0  -0.485  -2.3648   0.8785   0.5913
 LAM  C4A   C  CH1    0   0.066  -2.4793   2.0140   1.6050
 LAM  C5A   C  CH1    0  -0.015  -1.7655   3.2548   1.0378
 LAM  C6A   C  CH2    0  -0.160  -1.7571   4.3962   2.0323
 LAM  O1A   O  O2     0  -0.494   1.0382   1.7462  -0.4958
 LAM  O2A   O  OH1    0  -0.656  -0.8975  -0.3060  -0.8350
 LAM  O4A   O  OH1    0  -0.655  -3.8418   2.2635   1.8240
 LAM  S3A   S  S2     0   0.033  -3.0692  -0.6482   1.2939
 LAM  O5A   O  O2     0  -0.478  -0.4254   2.9424   0.7293
 LAM  O6A   O  OH1    0  -0.665  -1.1839   5.5286   1.4274
 LAM  C1B   C  CR16   0   0.199   4.0405   1.9951  -0.6003
 LAM  C2B   C  CR16   0   0.022   3.0049   3.1032  -0.8227
 LAM  C3B   C  CR16   0  -0.057   1.7171   2.5595  -1.4275
 LAM  C4B   C  CR16   0   0.028   2.0550   1.7341  -2.6684
 LAM  C5B   C  CR16   0  -0.020   3.0802   0.6491  -2.3195
 LAM  C6B   C  CH2    0  -0.163   3.5428  -0.1123  -3.5418
 LAM  O2B   O  OH1    0  -0.643   2.7161   3.8098   0.3448
 LAM  O4B   O  OH1    0  -0.663   0.8589   1.1775  -3.1531
 LAM  O5B   O  O      0  -0.491   4.2374   1.2500  -1.7497
 LAM  O6B   O  OH1    0  -0.664   4.4135  -1.1395  -3.1373
 LAM  C1'   C  CR6    0   0.426   4.4419   0.3291   1.0588
 LAM  C2'   C  CR16   0  -0.349   3.9319  -0.3342   2.1806
 LAM  C3'   C  CR16   0  -0.252   4.7035  -1.2405   2.8709
 LAM  C4'   C  CR6    0   0.227   6.0027  -1.4942   2.4411
 LAM  C5'   C  CR16   0  -0.255   6.5191  -0.8523   1.3247
 LAM  C6'   C  CR16   0  -0.359   5.7414   0.0523   0.6263
 LAM  N4'   N  N      1   0.328   6.8201  -2.4399   3.1637
 LAM  O'5   O  O      0  -0.390   6.3429  -2.9833   4.1350
 LAM  O'6   O  O     -1  -0.390   7.9455  -2.6469   2.7678
 LAM  H11   H  HCH1   0   0.261  -3.6063  -0.8975  -1.0263
 LAM  H21   H  HCH1   0   0.215  -3.9235  -3.3297   0.7981
 LAM  HO21  H  HOH1   0   0.448  -1.7460  -2.4388  -0.0367
 LAM  H31   H  HCH1   0   0.215  -4.1506  -3.0762  -2.2292
 LAM  HO31  H  HOH1   0   0.458  -3.4639  -5.1446  -1.6259
 LAM  H41   H  HCH1   0   0.213  -6.2808  -3.6584  -0.1327
 LAM  HO41  H  HOH1   0   0.454  -6.5589  -4.5974  -2.2630
 LAM  H51   H  HCH1   0   0.225  -5.8170  -1.2218  -1.9161
 LAM  H61   H  HCH2   0   0.214  -8.2003  -1.7524  -1.4346
 LAM  H62   H  HCH2   0   0.196  -7.8502  -1.7549   0.2952
 LAM  HO61  H  HOH1   0   0.457  -8.5974   0.3180  -0.5282
 LAM  H1A1  H  HCH1   0   0.194  -0.8150   2.3244  -1.1949
 LAM  H2A1  H  HCH1   0   0.219  -0.3478   0.3254   1.0650
 LAM  H3A1  H  HCH1   0   0.297  -2.9566   1.1477  -0.2914
 LAM  H4A1  H  HCH1   0   0.231  -1.9689   1.7215   2.5343
 LAM  H5A1  H  HCH1   0   0.221  -2.3080   3.5722   0.1312
 LAM  H6A1  H  HCH2   0   0.204  -2.7893   4.5904   2.3444
 LAM  H6A2  H  HCH2   0   0.198  -1.2020   4.0819   2.9279
 LAM  HA21  H  HOH1   0   0.451  -0.0103  -0.3469  -1.2095
 LAM  HA41  H  HOH1   0   0.461  -3.9558   2.6258   2.7066
 LAM  HA61  H  HOH1   0   0.456  -1.2838   6.2690   2.0323
 LAM  H1B1  H  HCR6   0   0.267   5.0122   2.4442  -0.3611
 LAM  H2B1  H  HCR6   0   0.243   3.4492   3.7552  -1.5880
 LAM  H3B1  H  HCR6   0   0.264   1.0921   3.4096  -1.7284
 LAM  H4B1  H  HCR6   0   0.239   2.5069   2.4127  -3.4055
 LAM  H5B1  H  HCR6   0   0.236   2.6242  -0.0608  -1.6167
 LAM  H6B1  H  HCH2   0   0.202   2.6595  -0.5152  -4.0504
 LAM  H6B2  H  HCH2   0   0.200   4.0272   0.5864  -4.2385
 LAM  HB21  H  HOH1   0   0.456   3.4689   4.3713   0.5546
 LAM  HB41  H  HOH1   0   0.462   0.9397   1.0267  -4.0992
 LAM  HB61  H  HOH1   0   0.457   4.6354  -1.6610  -3.9137
 LAM  H2'1  H  HCR6   0   0.283   2.9215  -0.1243   2.5055
 LAM  H3'1  H  HCR6   0   0.297   4.2925  -1.7393   3.7362
 LAM  H5'1  H  HCR6   0   0.300   7.5239  -1.0516   0.9816
 LAM  H6'1  H  HCR6   0   0.299   6.1627   0.5160  -0.2527
 LAM  O1B   O  O2     0  -0.462   3.6088   1.2010   0.4829

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
 LAM  C1   C2    single    1.532  0.020  1.532
 LAM  C1   O5    single    1.400  0.020  1.400
 LAM  C1   S3A   single    1.811  0.020  1.811
 LAM  C1   H11   single    0.970  0.020  1.090
 LAM  C2   O2    single    1.402  0.020  1.402
 LAM  C2   C3    single    1.524  0.020  1.524
 LAM  C2   H21   single    0.970  0.020  1.090
 LAM  O2   HO21  single    0.850  0.020  0.980
 LAM  C3   O3    single    1.408  0.020  1.408
 LAM  C3   C4    single    1.523  0.020  1.523
 LAM  C3   H31   single    0.970  0.020  1.090
 LAM  O3   HO31  single    0.850  0.020  0.980
 LAM  C4   O4    single    1.406  0.020  1.406
 LAM  C4   C5    single    1.529  0.020  1.529
 LAM  C4   H41   single    0.970  0.020  1.090
 LAM  O4   HO41  single    0.850  0.020  0.980
 LAM  C5   O5    single    1.417  0.020  1.417
 LAM  C5   C6    single    1.514  0.020  1.514
 LAM  C5   H51   single    0.970  0.020  1.090
 LAM  C6   O6    single    1.407  0.020  1.407
 LAM  C6   H61   single    0.970  0.020  1.090
 LAM  C6   H62   single    0.970  0.020  1.090
 LAM  O6   HO61  single    0.850  0.020  0.980
 LAM  C1A  C2A   single    1.529  0.020  1.529
 LAM  C1A  O1A   single    1.378  0.020  1.378
 LAM  C1A  O5A   single    1.399  0.020  1.399
 LAM  C1A  H1A1  single    0.970  0.020  1.090
 LAM  C2A  C3A   single    1.521  0.020  1.521
 LAM  C2A  O2A   single    1.401  0.020  1.401
 LAM  C2A  H2A1  single    0.970  0.020  1.090
 LAM  C3A  C4A   single    1.526  0.020  1.526
 LAM  C3A  S3A   single    1.822  0.020  1.822
 LAM  C3A  H3A1  single    0.970  0.020  1.090
 LAM  C4A  C5A   single    1.540  0.020  1.540
 LAM  C4A  O4A   single    1.402  0.020  1.402
 LAM  C4A  H4A1  single    0.970  0.020  1.090
 LAM  C5A  C6A   single    1.514  0.020  1.514
 LAM  C5A  O5A   single    1.410  0.020  1.410
 LAM  C5A  H5A1  single    0.970  0.020  1.090
 LAM  C6A  O6A   single    1.406  0.020  1.406
 LAM  C6A  H6A1  single    0.970  0.020  1.090
 LAM  C6A  H6A2  single    0.970  0.020  1.090
 LAM  O1A  C3B   single    1.411  0.020  1.411
 LAM  O2A  HA21  single    0.850  0.020  0.980
 LAM  O4A  HA41  single    0.850  0.020  0.980
 LAM  O6A  HA61  single    0.850  0.020  0.980
 LAM  C1B  C2B   single    1.533  0.020  1.533
 LAM  C1B  O1B   single    1.411  0.020  1.411
 LAM  C1B  O5B   single    1.384  0.020  1.384
 LAM  C1B  H1B1  single    0.970  0.020  1.090
 LAM  C2B  C3B   single    1.523  0.020  1.523
 LAM  C2B  O2B   single    1.395  0.020  1.395
 LAM  C2B  H2B1  single    0.970  0.020  1.090
 LAM  C3B  C4B   single    1.528  0.020  1.528
 LAM  C3B  H3B1  single    0.970  0.020  1.090
 LAM  C4B  C5B   single    1.533  0.020  1.533
 LAM  C4B  O4B   single    1.405  0.020  1.405
 LAM  C4B  H4B1  single    0.970  0.020  1.090
 LAM  C5B  C6B   single    1.513  0.020  1.513
 LAM  C5B  O5B   single    1.423  0.020  1.423
 LAM  C5B  H5B1  single    0.970  0.020  1.090
 LAM  C6B  O6B   single    1.406  0.020  1.406
 LAM  C6B  H6B1  single    0.970  0.020  1.090
 LAM  C6B  H6B2  single    0.970  0.020  1.090
 LAM  O1B  C1'   single    1.336  0.020  1.336
 LAM  O2B  HB21  single    0.850  0.020  0.980
 LAM  O4B  HB41  single    0.850  0.020  0.980
 LAM  O6B  HB61  single    0.850  0.020  0.980
 LAM  C1'  C2'   aromatic  1.399  0.020  1.399
 LAM  C1'  C6'   aromatic  1.397  0.020  1.397
 LAM  C2'  C3'   aromatic  1.376  0.020  1.376
 LAM  C2'  H2'1  single    0.930  0.020  1.080
 LAM  C3'  C4'   aromatic  1.392  0.020  1.392
 LAM  C3'  H3'1  single    0.930  0.020  1.080
 LAM  C4'  C5'   aromatic  1.387  0.020  1.387
 LAM  C4'  N4'   single    1.444  0.020  1.444
 LAM  C5'  C6'   aromatic  1.382  0.020  1.382
 LAM  C5'  H5'1  single    0.930  0.020  1.080
 LAM  C6'  H6'1  single    0.930  0.020  1.080
 LAM  N4'  O'5   double    1.211  0.020  1.211
 LAM  N4'  O'6   single    1.211  0.020  1.211

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
 LAM  H11   C1   S3A   108.25  3.000
 LAM  H11   C1   O5    111.35  3.000
 LAM  S3A   C1   O5    108.12  3.000
 LAM  H11   C1   C2    109.49  3.000
 LAM  S3A   C1   C2    109.07  3.000
 LAM  O5    C1   C2    110.49  3.000
 LAM  H21   C2   C3    108.60  3.000
 LAM  H21   C2   O2    111.38  3.000
 LAM  C3    C2   O2    107.87  3.000
 LAM  H21   C2   C1    107.82  3.000
 LAM  C3    C2   C1    108.72  3.000
 LAM  O2    C2   C1    112.38  3.000
 LAM  HO21  O2   C2    108.68  3.000
 LAM  H31   C3   C4    107.86  3.000
 LAM  H31   C3   O3    110.86  3.000
 LAM  C4    C3   O3    107.43  3.000
 LAM  H31   C3   C2    107.81  3.000
 LAM  C4    C3   C2    110.66  3.000
 LAM  O3    C3   C2    112.15  3.000
 LAM  HO31  O3   C3    108.89  3.000
 LAM  H41   C4   C5    108.33  3.000
 LAM  H41   C4   O4    111.09  3.000
 LAM  C5    C4   O4    108.19  3.000
 LAM  H41   C4   C3    108.51  3.000
 LAM  C5    C4   C3    109.32  3.000
 LAM  O4    C4   C3    111.35  3.000
 LAM  HO41  O4   C4    108.07  3.000
 LAM  H51   C5   C6    109.30  3.000
 LAM  H51   C5   O5    109.86  3.000
 LAM  C6    C5   O5    107.54  3.000
 LAM  H51   C5   C4    108.58  3.000
 LAM  C6    C5   C4    111.90  3.000
 LAM  O5    C5   C4    109.64  3.000
 LAM  C5    O5   C1    113.46  3.000
 LAM  H62   C6   H61   107.12  3.000
 LAM  H62   C6   O6    111.92  3.000
 LAM  H61   C6   O6    111.73  3.000
 LAM  H62   C6   C5    108.69  3.000
 LAM  H61   C6   C5    108.34  3.000
 LAM  O6    C6   C5    108.94  3.000
 LAM  HO61  O6   C6    107.89  3.000
 LAM  H1A1  C1A  O5A   110.03  3.000
 LAM  H1A1  C1A  O1A   111.93  3.000
 LAM  O5A   C1A  O1A   108.37  3.000
 LAM  H1A1  C1A  C2A   109.49  3.000
 LAM  O5A   C1A  C2A   110.02  3.000
 LAM  O1A   C1A  C2A   106.94  3.000
 LAM  H2A1  C2A  O2A   111.56  3.000
 LAM  H2A1  C2A  C3A   108.67  3.000
 LAM  O2A   C2A  C3A   107.96  3.000
 LAM  H2A1  C2A  C1A   107.16  3.000
 LAM  O2A   C2A  C1A   111.72  3.000
 LAM  C3A   C2A  C1A   109.73  3.000
 LAM  H3A1  C3A  S3A   107.91  3.000
 LAM  H3A1  C3A  C4A   108.16  3.000
 LAM  S3A   C3A  C4A   109.77  3.000
 LAM  H3A1  C3A  C2A   109.46  3.000
 LAM  S3A   C3A  C2A   110.48  3.000
 LAM  C4A   C3A  C2A   110.99  3.000
 LAM  H4A1  C4A  O4A   111.49  3.000
 LAM  H4A1  C4A  C5A   108.09  3.000
 LAM  O4A   C4A  C5A   111.38  3.000
 LAM  H4A1  C4A  C3A   109.18  3.000
 LAM  O4A   C4A  C3A   107.99  3.000
 LAM  C5A   C4A  C3A   108.66  3.000
 LAM  H5A1  C5A  O5A   110.57  3.000
 LAM  H5A1  C5A  C6A   109.00  3.000
 LAM  O5A   C5A  C6A   107.79  3.000
 LAM  H5A1  C5A  C4A   107.85  3.000
 LAM  O5A   C5A  C4A   110.04  3.000
 LAM  C6A   C5A  C4A   111.60  3.000
 LAM  H6A2  C6A  H6A1  107.11  3.000
 LAM  H6A2  C6A  O6A   112.02  3.000
 LAM  H6A1  C6A  O6A   111.34  3.000
 LAM  H6A2  C6A  C5A   108.81  3.000
 LAM  H6A1  C6A  C5A   108.39  3.000
 LAM  O6A   C6A  C5A   109.08  3.000
 LAM  C3B   O1A  C1A   118.32  3.000
 LAM  HA21  O2A  C2A   108.90  3.000
 LAM  HA41  O4A  C4A   109.01  3.000
 LAM  C3A   S3A  C1    103.42  3.000
 LAM  C5A   O5A  C1A   113.15  3.000
 LAM  HA61  O6A  C6A   107.89  3.000
 LAM  H1B1  C1B  O5B   106.00  3.000
 LAM  H1B1  C1B  O1B   109.52  3.000
 LAM  O5B   C1B  O1B   112.22  3.000
 LAM  H1B1  C1B  C2B   109.52  3.000
 LAM  O5B   C1B  C2B   111.40  3.000
 LAM  O1B   C1B  C2B   108.15  3.000
 LAM  H2B1  C2B  O2B   111.47  3.000
 LAM  H2B1  C2B  C3B   106.08  3.000
 LAM  O2B   C2B  C3B   109.76  3.000
 LAM  H2B1  C2B  C1B   104.87  3.000
 LAM  O2B   C2B  C1B   112.62  3.000
 LAM  C3B   C2B  C1B   111.76  3.000
 LAM  H3B1  C3B  C4B   108.77  3.000
 LAM  H3B1  C3B  C2B   108.30  3.000
 LAM  C4B   C3B  C2B   109.17  3.000
 LAM  H3B1  C3B  O1A   110.71  3.000
 LAM  C4B   C3B  O1A   109.35  3.000
 LAM  C2B   C3B  O1A   110.51  3.000
 LAM  H4B1  C4B  O4B   111.29  3.000
 LAM  H4B1  C4B  C5B   108.34  3.000
 LAM  O4B   C4B  C5B   111.55  3.000
 LAM  H4B1  C4B  C3B   107.57  3.000
 LAM  O4B   C4B  C3B   107.81  3.000
 LAM  C5B   C4B  C3B   110.20  3.000
 LAM  H5B1  C5B  O5B   110.76  3.000
 LAM  H5B1  C5B  C6B   108.59  3.000
 LAM  O5B   C5B  C6B   106.71  3.000
 LAM  H5B1  C5B  C4B   108.99  3.000
 LAM  O5B   C5B  C4B   109.64  3.000
 LAM  C6B   C5B  C4B   112.14  3.000
 LAM  H6B2  C6B  H6B1  107.14  3.000
 LAM  H6B2  C6B  O6B   111.96  3.000
 LAM  H6B1  C6B  O6B   111.35  3.000
 LAM  H6B2  C6B  C5B   109.09  3.000
 LAM  H6B1  C6B  C5B   108.28  3.000
 LAM  O6B   C6B  C5B   108.94  3.000
 LAM  HB21  O2B  C2B   108.43  3.000
 LAM  HB41  O4B  C4B   109.27  3.000
 LAM  C5B   O5B  C1B   116.38  3.000
 LAM  HB61  O6B  C6B   107.87  3.000
 LAM  C6'   C1'  C2'   119.55  3.000
 LAM  C6'   C1'  O1B   125.14  3.000
 LAM  C2'   C1'  O1B   115.31  3.000
 LAM  H2'1  C2'  C3'   120.05  3.000
 LAM  H2'1  C2'  C1'   119.28  3.000
 LAM  C3'   C2'  C1'   120.66  3.000
 LAM  H3'1  C3'  C4'   121.23  3.000
 LAM  H3'1  C3'  C2'   119.52  3.000
 LAM  C4'   C3'  C2'   119.25  3.000
 LAM  N4'   C4'  C5'   119.67  3.000
 LAM  N4'   C4'  C3'   119.56  3.000
 LAM  C5'   C4'  C3'   120.77  3.000
 LAM  H5'1  C5'  C6'   118.91  3.000
 LAM  H5'1  C5'  C4'   121.09  3.000
 LAM  C6'   C5'  C4'   120.00  3.000
 LAM  H6'1  C6'  C5'   118.23  3.000
 LAM  H6'1  C6'  C1'   122.00  3.000
 LAM  C5'   C6'  C1'   119.76  3.000
 LAM  O'6   N4'  O'5   123.49  3.000
 LAM  O'6   N4'  C4'   118.33  3.000
 LAM  O'5   N4'  C4'   118.18  3.000
 LAM  C1'   O1B  C1B   120.49  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
 LAM  CONST_01  C4'   C3'  C2'  C1'    0.00   0.0  0
 LAM  CONST_02  C4'   C5'  C6'  C1'    0.00   0.0  0
 LAM  CONST_03  C5'   C6'  C1'  C2'    0.00   0.0  0
 LAM  CONST_04  C5'   C4'  C3'  C2'    0.00   0.0  0
 LAM  CONST_05  C6'   C1'  C2'  C3'    0.00   0.0  0
 LAM  CONST_06  C6'   C5'  C4'  C3'    0.00   0.0  0
 LAM  CONST_07  C3'   C2'  C1'  O1B  180.00   0.0  0
 LAM  CONST_08  C5'   C6'  C1'  O1B  180.00   0.0  0
 LAM  CONST_09  N4'   C4'  C3'  C2'  180.00   0.0  0
 LAM  CONST_10  N4'   C4'  C5'  C6'  180.00   0.0  0
 LAM  CONST_11  H3'1  C3'  C2'  C1'  180.00   0.0  0
 LAM  CONST_12  H5'1  C5'  C6'  C1'  180.00   0.0  0
 LAM  CONST_13  H6'1  C6'  C1'  C2'  180.00   0.0  0
 LAM  CONST_14  H2'1  C2'  C3'  C4'  180.00   0.0  0
 LAM  CONST_15  O'5   N4'  C4'  C3'    0.00   0.0  0
 LAM  CONST_16  O'6   N4'  C4'  C3'  180.00   0.0  0
 LAM  CONST_17  O'5   N4'  C4'  C5'  180.00   0.0  0
 LAM  CONST_18  O'6   N4'  C4'  C5'    0.00   0.0  0
 LAM  Var_01    C2'   C1'  O1B  C1B  175.74  30.0  2

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
 LAM  chir_01  C1   C2   O5   S3A  negativ
 LAM  chir_02  C2   O2   C1   C3   negativ
 LAM  chir_03  C3   O3   C2   C4   positiv
 LAM  chir_04  C4   O4   C5   C3   positiv
 LAM  chir_05  C5   O5   C4   C6   negativ
 LAM  chir_06  C1A  O1A  O5A  C2A  positiv
 LAM  chir_07  C2A  O2A  C1A  C3A  negativ
 LAM  chir_08  C3A  S3A  C4A  C2A  negativ
 LAM  chir_09  C4A  O4A  C5A  C3A  positiv
 LAM  chir_10  C5A  O5A  C4A  C6A  negativ
 LAM  chir_11  C1B  C2B  O1B  O5B  negativ
 LAM  chir_12  C2B  O2B  C1B  C3B  negativ
 LAM  chir_13  C3B  O1A  C4B  C2B  positiv
 LAM  chir_14  C4B  O4B  C5B  C3B  positiv
 LAM  chir_15  C5B  O5B  C4B  C6B  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
 LAM  plan-1  C4'   0.020
 LAM  plan-1  N4'   0.020
 LAM  plan-1  O'5   0.020
 LAM  plan-1  O'6   0.020
 LAM  plan-2  C1'   0.020
 LAM  plan-2  C2'   0.020
 LAM  plan-2  C3'   0.020
 LAM  plan-2  C4'   0.020
 LAM  plan-2  C5'   0.020
 LAM  plan-2  C6'   0.020
 LAM  plan-2  N4'   0.020
 LAM  plan-2  H2'1  0.020
 LAM  plan-2  H3'1  0.020
 LAM  plan-2  H5'1  0.020
 LAM  plan-2  H6'1  0.020
 LAM  plan-2  O1B   0.020

