# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 05:49:03 2020
#   Inital geometry file: a 246 line input string
#   Ligand name: N-acetyl-L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-N-[(1S)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)CCC(O)=O
#
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
 LGG  LGG  N-acetyl-L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-N-[(1S)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-L-leucinamide  ligand  101  52  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LGG
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
 LGG  N1    N  NH1    0  -0.565   0.8343   5.4223   4.5031
 LGG  N3    N  NH1    0  -0.609  -3.0202   0.7323   5.9898
 LGG  C4    C  CH1    0  -0.260   0.9270   4.0997   5.0712
 LGG  C5    C  C      0   0.604  -0.3331   3.3392   4.6760
 LGG  C6    C  CR16   0  -0.267  -1.5704   0.7179   1.1230
 LGG  C7    C  CR16   0  -0.227  -1.3142   1.2587  -0.1291
 LGG  C8    C  CR16   0  -0.230  -0.0179   1.6138  -0.4807
 LGG  C10   C  CR16   0  -0.330   0.7534   0.8809   1.6787
 LGG  C13   C  CH1    0  -0.198  -1.2631   1.0959   4.3734
 LGG  C17   C  CH2    0  -0.434  -4.9796   0.9678   7.4119
 LGG  C20   C  CH3    0  -0.724  -2.8047  -2.1245  11.2862
 LGG  C21   C  CH3    0  -0.642  -2.3137  -4.3433  10.2037
 LGG  C24   C  CH1    0  -0.197  -4.5835  -3.0531   8.6268
 LGG  C26   C  C      0   0.578  -6.2261  -1.8513   3.2924
 LGG  C28   C  CH2    0  -0.387  -7.4047  -3.0222   5.1622
 LGG  C9    C  CR16   0  -0.226   1.0154   1.4219   0.4266
 LGG  C11   C  CR6    0   0.105  -0.5418   0.5226   2.0419
 LGG  C12   C  CH2    0  -0.526  -0.8439  -0.0200   3.4082
 LGG  N2    N  NH1    0  -0.596  -0.1758   2.0073   4.6113
 LGG  O3    O  O      0  -0.443  -1.3726   3.9190   4.4045
 LGG  C3    C  CH2    0  -0.427   1.1439   4.1258   6.5936
 LGG  C2    C  CH2    0  -0.552   0.0745   4.8525   7.3955
 LGG  C1    C  C      0   0.454  -1.1743   4.0395   7.7738
 LGG  O1    O  O      0  -0.554  -1.2018   2.8286   7.5202
 LGG  O2    O  OC    -1  -0.764  -2.0858   4.7072   8.3381
 LGG  C33   C  C      0   0.543   1.9005   6.1862   4.2195
 LGG  C34   C  CH3    0  -0.786   1.5815   7.5565   3.6755
 LGG  O11   O  O      0  -0.625   3.0533   5.8184   4.4101
 LGG  C14   C  C      0   0.548  -1.7380   0.4844   5.6865
 LGG  O4    O  O      0  -0.541  -1.0155  -0.2311   6.3589
 LGG  C18   C  CH1    0  -0.237  -3.6097   0.2921   7.2213
 LGG  C16   C  CH2    0  -0.580  -4.8534   2.2970   8.1334
 LGG  O5    O  O      0  -0.512  -4.7644   1.1530  10.2411
 LGG  N4    N  NH2    0  -0.823  -3.5651   3.0599  10.0142
 LGG  C19   C  C      0   0.571  -3.7744  -1.2203   7.2412
 LGG  O6    O  O      0  -0.585  -3.7221  -1.9140   6.2364
 LGG  N5    N  NH1    0  -0.562  -4.0570  -1.7147   8.4566
 LGG  C23   C  CH2    0  -0.491  -4.6846  -3.4264  10.1031
 LGG  C25   C  C      0   0.578  -5.9750  -3.1013   7.9833
 LGG  O7    O  O      0  -0.499  -6.8519  -2.3318   8.3551
 LGG  N6    N  NH1    0  -0.631  -6.1490  -4.0229   7.0316
 LGG  C29   C  CH1    0  -0.139  -7.3574  -4.1254   6.2250
 LGG  C30   C  CH2    0  -0.426  -7.4710  -5.5246   5.6315
 LGG  C31   C  CH2    0  -0.603  -7.5224  -6.6387   6.6673
 LGG  C32   C  C      0   0.392  -8.7450  -6.6214   7.6042
 LGG  O9    O  O      0  -0.436  -9.7560  -5.9945   7.2167
 LGG  O10   O  OC    -1  -0.749  -8.6459  -7.2867   8.6546
 LGG  O8    O  O      0  -0.521  -7.0732  -1.5730   2.4526
 LGG  N7    N  NH2    0  -0.823  -5.1870  -1.0488   3.5772
 LGG  HN1   H  HNH1   0   0.409  -0.0921   5.7754   4.3208
 LGG  HN3   H  HNH1   0   0.401  -3.5032   1.4471   5.4709
 LGG  H4    H  HCH1   0   0.274   1.7874   3.5943   4.6236
 LGG  H6    H  HCR6   0   0.244  -2.5847   0.4413   1.3890
 LGG  H7    H  HCR6   0   0.259  -2.1260   1.3996  -0.8308
 LGG  H8    H  HCR6   0   0.173   0.1866   2.0349  -1.4566
 LGG  H10   H  HCR6   0   0.214   1.5673   0.7343   2.3789
 LGG  H13   H  HCH1   0   0.291  -2.0663   1.6716   3.9114
 LGG  H171  H  HCH2   0   0.242  -5.4492   1.1087   6.4350
 LGG  H172  H  HCH2   0   0.281  -5.6502   0.3155   7.9717
 LGG  H201  H  HCH3   0   0.227  -2.0258  -2.2418  12.0410
 LGG  H202  H  HCH3   0   0.233  -3.5741  -1.4754  11.7085
 LGG  H203  H  HCH3   0   0.235  -2.3546  -1.6048  10.4404
 LGG  H211  H  HCH3   0   0.196  -1.9469  -3.8637   9.2939
 LGG  H212  H  HCH3   0   0.188  -1.4521  -4.4959  10.8553
 LGG  H213  H  HCH3   0   0.243  -2.7022  -5.3265   9.9309
 LGG  H22   H  HCH1   0   0.258  -3.6376  -3.9933  11.8328
 LGG  H24   H  HCH1   0   0.265  -3.9147  -3.7571   8.1257
 LGG  H281  H  HCH2   0   0.269  -8.3822  -3.0498   4.6747
 LGG  H282  H  HCH2   0   0.248  -7.3426  -2.0569   5.6714
 LGG  H9    H  HCR6   0   0.272   2.0288   1.6923   0.1587
 LGG  H121  H  HCH2   0   0.277  -1.6559  -0.7498   3.3488
 LGG  H122  H  HCH2   0   0.266   0.0199  -0.5487   3.8177
 LGG  HN2   H  HNH1   0   0.393   0.6876   1.6133   4.9517
 LGG  H31   H  HCH2   0   0.248   1.2505   3.0999   6.9514
 LGG  H32   H  HCH2   0   0.260   2.1121   4.6034   6.7563
 LGG  H21   H  HCH2   0   0.267   0.5193   5.1932   8.3362
 LGG  H22A  H  HCH2   0   0.221  -0.2301   5.7717   6.8864
 LGG  H341  H  HCH3   0   0.266   1.8358   8.3069   4.4254
 LGG  H342  H  HCH3   0   0.245   2.1937   7.7557   2.7973
 LGG  H343  H  HCH3   0   0.268   0.5343   7.6851   3.4086
 LGG  H18   H  HCH1   0   0.315  -2.9428   0.5651   8.0471
 LGG  H161  H  HCH2   0   0.300  -5.8337   2.7823   8.1752
 LGG  H162  H  HCH2   0   0.283  -4.1888   2.9752   7.5972
 LGG  HN41  H  HNH2   0   0.402  -3.1954   2.9746  10.9484
 LGG  HN42  H  HNH2   0   0.402  -3.0866   3.7036   9.3584
 LGG  HN5   H  HNH1   0   0.406  -4.2222  -1.0499   9.2012
 LGG  H231  H  HCH2   0   0.274  -5.1495  -4.4158  10.1412
 LGG  H232  H  HCH2   0   0.253  -5.3798  -2.7427  10.6003
 LGG  HN6   H  HNH1   0   0.385  -5.3410  -4.5457   6.7330
 LGG  H29   H  HCH1   0   0.250  -8.2064  -3.9754   6.8933
 LGG  H301  H  HCH2   0   0.262  -6.6344  -5.7007   4.9461
 LGG  H302  H  HCH2   0   0.191  -8.3739  -5.5510   5.0181
 LGG  H311  H  HCH2   0   0.242  -6.6080  -6.6501   7.2664
 LGG  H312  H  HCH2   0   0.209  -7.5309  -7.6002   6.1398
 LGG  H271  H  HCH2   0   0.212  -6.5041  -3.9506   3.4218
 LGG  H272  H  HCH2   0   0.262  -5.3409  -3.3293   4.5827
 LGG  HN71  H  HNH2   0   0.398  -5.1285  -0.1419   3.1429
 LGG  HN72  H  HNH2   0   0.414  -4.5562  -1.2523   4.3421
 LGG  C15   C  C      0   0.560  -4.3748   2.1042   9.5617
 LGG  C22   C  CH1    0  -0.197  -3.3708  -3.4901  10.8974
 LGG  C27   C  CH2    0  -0.603  -6.2996  -3.1250   4.1059

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
 LGG  N1   C4    single    1.442  0.020  1.442
 LGG  N1   C33   single    1.342  0.020  1.342
 LGG  N1   HN1   single    0.860  0.020  1.020
 LGG  N3   C18   single    1.435  0.020  1.435
 LGG  N3   C14   single    1.341  0.020  1.341
 LGG  N3   HN3   single    0.860  0.020  1.020
 LGG  C4   C5    single    1.524  0.020  1.524
 LGG  C4   C3    single    1.538  0.020  1.538
 LGG  C4   H4    single    0.970  0.020  1.090
 LGG  C5   N2    single    1.343  0.020  1.343
 LGG  C5   O3    double    1.221  0.020  1.221
 LGG  C6   C11   aromatic  1.393  0.020  1.393
 LGG  C6   C7    aromatic  1.388  0.020  1.388
 LGG  C6   H6    single    0.930  0.020  1.080
 LGG  C7   C8    aromatic  1.389  0.020  1.389
 LGG  C7   H7    single    0.930  0.020  1.080
 LGG  C8   C9    aromatic  1.388  0.020  1.388
 LGG  C8   H8    single    0.930  0.020  1.080
 LGG  C10  C11   aromatic  1.392  0.020  1.392
 LGG  C10  C9    aromatic  1.389  0.020  1.389
 LGG  C10  H10   single    0.930  0.020  1.080
 LGG  C13  C14   single    1.524  0.020  1.524
 LGG  C13  C12   single    1.534  0.020  1.534
 LGG  C13  N2    single    1.439  0.020  1.439
 LGG  C13  H13   single    0.970  0.020  1.090
 LGG  C15  C16   single    1.519  0.020  1.519
 LGG  C15  N4    single    1.332  0.020  1.332
 LGG  C15  O5    double    1.232  0.020  1.232
 LGG  C17  C18   single    1.539  0.020  1.539
 LGG  C17  C16   single    1.518  0.020  1.518
 LGG  C17  H171  single    0.970  0.020  1.090
 LGG  C17  H172  single    0.970  0.020  1.090
 LGG  C20  C22   single    1.529  0.020  1.529
 LGG  C20  H201  single    0.970  0.020  1.090
 LGG  C20  H202  single    0.970  0.020  1.090
 LGG  C20  H203  single    0.970  0.020  1.090
 LGG  C21  C22   single    1.525  0.020  1.525
 LGG  C21  H211  single    0.970  0.020  1.090
 LGG  C21  H212  single    0.970  0.020  1.090
 LGG  C21  H213  single    0.970  0.020  1.090
 LGG  C22  C23   single    1.537  0.020  1.537
 LGG  C22  H22   single    0.970  0.020  1.090
 LGG  C24  C23   single    1.526  0.020  1.526
 LGG  C24  C25   single    1.534  0.020  1.534
 LGG  C24  N5    single    1.448  0.020  1.448
 LGG  C24  H24   single    0.970  0.020  1.090
 LGG  C26  C27   single    1.513  0.020  1.513
 LGG  C26  O8    double    1.225  0.020  1.225
 LGG  C26  N7    single    1.343  0.020  1.343
 LGG  C28  C29   single    1.533  0.020  1.533
 LGG  C28  C27   single    1.532  0.020  1.532
 LGG  C28  H281  single    0.970  0.020  1.090
 LGG  C28  H282  single    0.970  0.020  1.090
 LGG  C9   H9    single    0.930  0.020  1.080
 LGG  C11  C12   single    1.501  0.020  1.501
 LGG  C12  H121  single    0.970  0.020  1.090
 LGG  C12  H122  single    0.970  0.020  1.090
 LGG  N2   HN2   single    0.860  0.020  1.020
 LGG  C3   C2    single    1.521  0.020  1.521
 LGG  C3   H31   single    0.970  0.020  1.090
 LGG  C3   H32   single    0.970  0.020  1.090
 LGG  C2   C1    single    1.537  0.020  1.537
 LGG  C2   H21   single    0.970  0.020  1.090
 LGG  C2   H22A  single    0.970  0.020  1.090
 LGG  C1   O1    deloc     1.237  0.020  1.237
 LGG  C1   O2    deloc     1.263  0.020  1.263
 LGG  C33  O11   double    1.225  0.020  1.225
 LGG  C33  C34   single    1.508  0.020  1.508
 LGG  C34  H341  single    0.970  0.020  1.090
 LGG  C34  H342  single    0.970  0.020  1.090
 LGG  C34  H343  single    0.970  0.020  1.090
 LGG  C14  O4    double    1.219  0.020  1.219
 LGG  C18  C19   single    1.521  0.020  1.521
 LGG  C18  H18   single    0.970  0.020  1.090
 LGG  C16  H161  single    0.970  0.020  1.090
 LGG  C16  H162  single    0.970  0.020  1.090
 LGG  N4   HN41  single    0.860  0.020  1.020
 LGG  N4   HN42  single    0.860  0.020  1.020
 LGG  C19  N5    single    1.342  0.020  1.342
 LGG  C19  O6    double    1.222  0.020  1.222
 LGG  N5   HN5   single    0.890  0.020  1.040
 LGG  C23  H231  single    0.970  0.020  1.090
 LGG  C23  H232  single    0.970  0.020  1.090
 LGG  C25  N6    single    1.336  0.020  1.336
 LGG  C25  O7    double    1.224  0.020  1.224
 LGG  N6   C29   single    1.457  0.020  1.457
 LGG  N6   HN6   single    0.860  0.020  1.020
 LGG  C29  C30   single    1.524  0.020  1.524
 LGG  C29  H29   single    0.970  0.020  1.090
 LGG  C30  C31   single    1.522  0.020  1.522
 LGG  C30  H301  single    0.970  0.020  1.090
 LGG  C30  H302  single    0.970  0.020  1.090
 LGG  C31  C32   single    1.540  0.020  1.540
 LGG  C31  H311  single    0.970  0.020  1.090
 LGG  C31  H312  single    0.970  0.020  1.090
 LGG  C32  O9    deloc     1.251  0.020  1.251
 LGG  C32  O10   deloc     1.247  0.020  1.247
 LGG  C27  H271  single    0.970  0.020  1.090
 LGG  C27  H272  single    0.970  0.020  1.090
 LGG  N7   HN71  single    0.860  0.020  1.020
 LGG  N7   HN72  single    0.860  0.020  1.020

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
 LGG  HN1   N1   C33   119.51  3.000
 LGG  HN1   N1   C4    116.84  3.000
 LGG  C33   N1   C4    123.65  3.000
 LGG  HN3   N3   C18   117.60  3.000
 LGG  HN3   N3   C14   118.26  3.000
 LGG  C18   N3   C14   122.03  3.000
 LGG  H4    C4   C3    107.58  3.000
 LGG  H4    C4   C5    108.28  3.000
 LGG  C3    C4   C5    112.45  3.000
 LGG  H4    C4   N1    108.24  3.000
 LGG  C3    C4   N1    112.54  3.000
 LGG  C5    C4   N1    107.60  3.000
 LGG  O3    C5   N2    124.06  3.000
 LGG  O3    C5   C4    121.65  3.000
 LGG  N2    C5   C4    114.25  3.000
 LGG  H6    C6   C11   119.54  3.000
 LGG  H6    C6   C7    119.56  3.000
 LGG  C11   C6   C7    120.89  3.000
 LGG  H7    C7   C8    120.16  3.000
 LGG  H7    C7   C6    119.82  3.000
 LGG  C8    C7   C6    120.02  3.000
 LGG  H8    C8   C9    120.15  3.000
 LGG  H8    C8   C7    120.27  3.000
 LGG  C9    C8   C7    119.58  3.000
 LGG  H10   C10  C11   119.69  3.000
 LGG  H10   C10  C9    119.58  3.000
 LGG  C11   C10  C9    120.73  3.000
 LGG  H13   C13  C14   110.31  3.000
 LGG  H13   C13  N2    106.99  3.000
 LGG  C14   C13  N2    110.31  3.000
 LGG  H13   C13  C12   108.58  3.000
 LGG  N2    C13  C12   111.01  3.000
 LGG  C14   C13  C12   109.59  3.000
 LGG  H172  C17  H171  105.77  3.000
 LGG  H172  C17  C16   109.33  3.000
 LGG  H171  C17  C16   110.35  3.000
 LGG  H172  C17  C18   110.38  3.000
 LGG  H171  C17  C18   109.16  3.000
 LGG  C16   C17  C18   111.68  3.000
 LGG  H203  C20  H202  107.92  3.000
 LGG  H203  C20  H201  107.06  3.000
 LGG  H202  C20  H201  107.43  3.000
 LGG  H203  C20  C22   112.43  3.000
 LGG  H202  C20  C22   111.63  3.000
 LGG  H201  C20  C22   110.14  3.000
 LGG  H213  C21  H212  107.72  3.000
 LGG  H213  C21  H211  107.87  3.000
 LGG  H212  C21  H211  107.08  3.000
 LGG  H213  C21  C22   111.77  3.000
 LGG  H212  C21  C22   110.73  3.000
 LGG  H211  C21  C22   111.47  3.000
 LGG  H24   C24  C25   110.03  3.000
 LGG  H24   C24  C23   109.06  3.000
 LGG  C25   C24  C23   109.76  3.000
 LGG  H24   C24  N5    108.60  3.000
 LGG  C25   C24  N5    108.03  3.000
 LGG  C23   C24  N5    111.33  3.000
 LGG  N7    C26  O8    122.99  3.000
 LGG  N7    C26  C27   115.24  3.000
 LGG  O8    C26  C27   121.76  3.000
 LGG  H282  C28  H281  106.32  3.000
 LGG  H282  C28  C27   109.84  3.000
 LGG  H281  C28  C27   109.63  3.000
 LGG  H282  C28  C29   108.11  3.000
 LGG  H281  C28  C29   108.59  3.000
 LGG  C27   C28  C29   114.05  3.000
 LGG  H9    C9   C10   119.80  3.000
 LGG  H9    C9   C8    120.03  3.000
 LGG  C10   C9   C8    120.17  3.000
 LGG  C12   C11  C10   121.19  3.000
 LGG  C12   C11  C6    120.17  3.000
 LGG  C10   C11  C6    118.61  3.000
 LGG  H122  C12  H121  106.53  3.000
 LGG  H122  C12  C11   110.92  3.000
 LGG  H121  C12  C11   109.96  3.000
 LGG  H122  C12  C13   109.41  3.000
 LGG  H121  C12  C13   108.47  3.000
 LGG  C11   C12  C13   111.40  3.000
 LGG  HN2   N2   C13   117.10  3.000
 LGG  HN2   N2   C5    118.14  3.000
 LGG  C13   N2   C5    123.22  3.000
 LGG  H32   C3   H31   106.00  3.000
 LGG  H32   C3   C2    109.63  3.000
 LGG  H31   C3   C2    110.17  3.000
 LGG  H32   C3   C4    106.26  3.000
 LGG  H31   C3   C4    108.80  3.000
 LGG  C2    C3   C4    115.51  3.000
 LGG  H22A  C2   H21   104.56  3.000
 LGG  H22A  C2   C1    109.43  3.000
 LGG  H21   C2   C1    106.45  3.000
 LGG  H22A  C2   C3    110.59  3.000
 LGG  H21   C2   C3    108.41  3.000
 LGG  C1    C2   C3    116.62  3.000
 LGG  O2    C1   O1    126.36  3.000
 LGG  O2    C1   C2    114.62  3.000
 LGG  O1    C1   C2    119.02  3.000
 LGG  O11   C33  C34   121.87  3.000
 LGG  C34   C33  N1    115.17  3.000
 LGG  O11   C33  N1    122.95  3.000
 LGG  H343  C34  H342  108.76  3.000
 LGG  H343  C34  H341  108.16  3.000
 LGG  H342  C34  H341  107.31  3.000
 LGG  H343  C34  C33   113.53  3.000
 LGG  H342  C34  C33   109.76  3.000
 LGG  H341  C34  C33   109.13  3.000
 LGG  O4    C14  C13   121.73  3.000
 LGG  O4    C14  N3    123.41  3.000
 LGG  C13   C14  N3    114.75  3.000
 LGG  H18   C18  C19   107.68  3.000
 LGG  H18   C18  C17   109.81  3.000
 LGG  C19   C18  C17   109.78  3.000
 LGG  H18   C18  N3    108.69  3.000
 LGG  C19   C18  N3    111.15  3.000
 LGG  C17   C18  N3    109.71  3.000
 LGG  H162  C16  H161  106.79  3.000
 LGG  H162  C16  C17   111.20  3.000
 LGG  H161  C16  C17   109.39  3.000
 LGG  H162  C16  C15   110.45  3.000
 LGG  H161  C16  C15   107.61  3.000
 LGG  C17   C16  C15   111.23  3.000
 LGG  HN42  N4   HN41  118.01  3.000
 LGG  HN42  N4   C15   120.76  3.000
 LGG  HN41  N4   C15   118.50  3.000
 LGG  N5    C19  O6    122.99  3.000
 LGG  O6    C19  C18   123.29  3.000
 LGG  N5    C19  C18   113.63  3.000
 LGG  HN5   N5   C19   117.31  3.000
 LGG  HN5   N5   C24   117.48  3.000
 LGG  C19   N5   C24   121.56  3.000
 LGG  H232  C23  H231  106.21  3.000
 LGG  H232  C23  C24   109.19  3.000
 LGG  H231  C23  C24   106.45  3.000
 LGG  H232  C23  C22   109.52  3.000
 LGG  H231  C23  C22   107.93  3.000
 LGG  C24   C23  C22   116.98  3.000
 LGG  N6    C25  O7    123.81  3.000
 LGG  O7    C25  C24   120.17  3.000
 LGG  N6    C25  C24   116.02  3.000
 LGG  HN6   N6   C29   117.68  3.000
 LGG  HN6   N6   C25   117.68  3.000
 LGG  C29   N6   C25   123.44  3.000
 LGG  H29   C29  C30   107.87  3.000
 LGG  H29   C29  N6    107.27  3.000
 LGG  C30   C29  N6    110.00  3.000
 LGG  H29   C29  C28   107.57  3.000
 LGG  C30   C29  C28   112.86  3.000
 LGG  N6    C29  C28   111.03  3.000
 LGG  H302  C30  H301  106.02  3.000
 LGG  H302  C30  C31   109.68  3.000
 LGG  H301  C30  C31   109.50  3.000
 LGG  H302  C30  C29   107.61  3.000
 LGG  H301  C30  C29   109.53  3.000
 LGG  C31   C30  C29   114.18  3.000
 LGG  H312  C31  H311  105.12  3.000
 LGG  H312  C31  C32   107.23  3.000
 LGG  H311  C31  C32   109.31  3.000
 LGG  H312  C31  C30   108.34  3.000
 LGG  H311  C31  C30   110.63  3.000
 LGG  C32   C31  C30   115.63  3.000
 LGG  O10   C32  O9    126.32  3.000
 LGG  O10   C32  C31   116.31  3.000
 LGG  O9    C32  C31   117.30  3.000
 LGG  HN72  N7   HN71  118.08  3.000
 LGG  HN72  N7   C26   121.48  3.000
 LGG  HN71  N7   C26   119.43  3.000
 LGG  N4    C15  O5    123.97  3.000
 LGG  O5    C15  C16   121.13  3.000
 LGG  N4    C15  C16   114.84  3.000
 LGG  H22   C22  C23   104.61  3.000
 LGG  H22   C22  C21   107.47  3.000
 LGG  C23   C22  C21   112.37  3.000
 LGG  H22   C22  C20   106.47  3.000
 LGG  C23   C22  C20   114.27  3.000
 LGG  C21   C22  C20   111.03  3.000
 LGG  H272  C27  H271  107.29  3.000
 LGG  H272  C27  C28   110.20  3.000
 LGG  H271  C27  C28   110.35  3.000
 LGG  H272  C27  C26   110.50  3.000
 LGG  H271  C27  C26   107.99  3.000
 LGG  C28   C27  C26   110.44  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
 LGG  CONST_01  C9    C10  C11  C6      0.00   0.0  0
 LGG  CONST_02  C9    C8   C7   C6      0.00   0.0  0
 LGG  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 LGG  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 LGG  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 LGG  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 LGG  CONST_07  C12   C11  C6   C7    180.00   0.0  0
 LGG  CONST_08  C12   C11  C10  C9    180.00   0.0  0
 LGG  CONST_09  H10   C10  C11  C6    180.00   0.0  0
 LGG  CONST_10  H8    C8   C7   C6    180.00   0.0  0
 LGG  CONST_11  H9    C9   C8   C7    180.00   0.0  0
 LGG  CONST_12  H6    C6   C7   C8    180.00   0.0  0
 LGG  CONST_13  H7    C7   C8   C9    180.00   0.0  0
 LGG  CONST_14  O11   C33  N1   C4      0.00   0.0  0
 LGG  CONST_15  C34   C33  N1   C4    180.00   0.0  0
 LGG  CONST_16  C13   N2   C5   C4    180.00   0.0  0
 LGG  CONST_17  C18   N3   C14  C13   180.00   0.0  0
 LGG  CONST_18  O3    C5   N2   C13     0.00   0.0  0
 LGG  CONST_19  C29   N6   C25  C24   180.00   0.0  0
 LGG  CONST_21  O6    C19  N5   C24     0.00   0.0  0
 LGG  CONST_22  C18   N3   C14  O4      0.00   0.0  0
 LGG  CONST_23  C29   N6   C25  O7      0.00   0.0  0
 LGG  CONST_24  HN2   N2   C5   C4      0.00   0.0  0
 LGG  CONST_25  HN3   N3   C14  C13     0.00   0.0  0
 LGG  CONST_26  HN6   N6   C25  C24     0.00   0.0  0
 LGG  CONST_27  HN1   N1   C33  C34     0.00   0.0  0
 LGG  CONST_28  HN5   N5   C19  C18     0.00   0.0  0
 LGG  CONST_29  HN41  N4   C15  C16   180.00   0.0  0
 LGG  CONST_31  HN71  N7   C26  C27   180.00   0.0  0
 LGG  CONST_32  HN72  N7   C26  C27     0.00   0.0  0
 LGG  Var_01    C13   C12  C11  C6    -84.86  30.0  2
 LGG  Var_02    C1    C2   C3   C4     84.81  30.0  3
 LGG  Var_03    C18   C17  C16  C15   -65.92  30.0  1
 LGG  Var_04    N4    C15  C16  C17   144.47  30.0  1
 LGG  Var_05    C24   C23  C22  C20    76.95  30.0  3
 LGG  Var_06    C29   C28  C27  C26  -167.36  30.0  1
 LGG  Var_07    O8    C26  C27  C28   -73.58  30.0  1
 LGG  Var_08    O1    C1   C2   C3      6.26  30.0  3
 LGG  Var_09    C32   C31  C30  C29    63.65  30.0  3
 LGG  Var_10    O9    C32  C31  C30    20.89  30.0  3
 LGG  Var_11    H341  C34  C33  N1    109.98  30.0  3
 LGG  Var_12    H211  C21  C22  C20   -59.86  30.0  3
 LGG  Var_13    H201  C20  C22  C21   -65.47  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
 LGG  chir_01  C4   N1  C5   C3   positiv
 LGG  chir_02  C13  N2  C14  C12  positiv
 LGG  chir_03  C24  N5  C25  C23  positiv
 LGG  chir_04  C18  N3  C17  C19  negativ
 LGG  chir_05  C29  N6  C30  C28  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
 LGG  plan-1   C6    0.020
 LGG  plan-1   C7    0.020
 LGG  plan-1   C8    0.020
 LGG  plan-1   C10   0.020
 LGG  plan-1   C9    0.020
 LGG  plan-1   C11   0.020
 LGG  plan-1   C12   0.020
 LGG  plan-1   H6    0.020
 LGG  plan-1   H7    0.020
 LGG  plan-1   H8    0.020
 LGG  plan-1   H10   0.020
 LGG  plan-1   H9    0.020
 LGG  plan-2   C2    0.020
 LGG  plan-2   C1    0.020
 LGG  plan-2   O1    0.020
 LGG  plan-2   O2    0.020
 LGG  plan-3   C31   0.020
 LGG  plan-3   C32   0.020
 LGG  plan-3   O9    0.020
 LGG  plan-3   O10   0.020
 LGG  plan-4   C4    0.020
 LGG  plan-4   C5    0.020
 LGG  plan-4   C13   0.020
 LGG  plan-4   N2    0.020
 LGG  plan-4   O3    0.020
 LGG  plan-4   HN2   0.020
 LGG  plan-5   C26   0.020
 LGG  plan-5   O8    0.020
 LGG  plan-5   N7    0.020
 LGG  plan-5   HN71  0.020
 LGG  plan-5   HN72  0.020
 LGG  plan-5   C27   0.020
 LGG  plan-6   N1    0.020
 LGG  plan-6   C4    0.020
 LGG  plan-6   C33   0.020
 LGG  plan-6   C34   0.020
 LGG  plan-6   O11   0.020
 LGG  plan-6   HN1   0.020
 LGG  plan-7   N3    0.020
 LGG  plan-7   C13   0.020
 LGG  plan-7   C14   0.020
 LGG  plan-7   O4    0.020
 LGG  plan-7   C18   0.020
 LGG  plan-7   HN3   0.020
 LGG  plan-8   C24   0.020
 LGG  plan-8   C18   0.020
 LGG  plan-8   C19   0.020
 LGG  plan-8   O6    0.020
 LGG  plan-8   N5    0.020
 LGG  plan-8   HN5   0.020
 LGG  plan-9   C24   0.020
 LGG  plan-9   C25   0.020
 LGG  plan-9   O7    0.020
 LGG  plan-9   N6    0.020
 LGG  plan-9   C29   0.020
 LGG  plan-9   HN6   0.020
 LGG  plan-10  C16   0.020
 LGG  plan-10  O5    0.020
 LGG  plan-10  N4    0.020
 LGG  plan-10  HN41  0.020
 LGG  plan-10  HN42  0.020
 LGG  plan-10  C15   0.020

