# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:27:33 2022
#   Inital geometry file: a 268 line input string
#   Ligand name: N-{[(2S)-1-(N-{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N~6~-carbamimidoyl-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=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
 GAH  GAH  "N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE"  peptide  116  55  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_GAH
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
 GAH  C1    C  CH2   0  -0.419  -3.5185  -1.3756  -2.6595
 GAH  C6    C  CH1   0  -0.278  -4.6195  -2.3582  -3.0540
 GAH  C7    C  CH2   0  -0.239  -4.2223  -3.7739  -2.6561
 GAH  N8    N  NH1   0  -0.632  -5.1953  -4.7383  -3.1314
 GAH  C9    C  C     0   0.521  -5.0810  -6.0896  -2.9242
 GAH  N11   N  N     0  -0.721  -5.6293  -6.8987  -3.7578
 GAH  N10   N  NH2   0  -0.828  -4.3436  -6.4528  -1.8227
 GAH  C5    C  CH2   0  -0.416  -5.9550  -1.9334  -2.4453
 GAH  C4    C  CH2   0  -0.422  -6.3055  -0.4867  -2.7835
 GAH  C3    C  CH1   0  -0.397  -5.2022   0.5008  -2.4067
 GAH  C12   C  C     0   0.578  -5.1028   0.6994  -0.8964
 GAH  O13   O  O     0  -0.493  -5.9204   0.2426  -0.1086
 GAH  C2    C  CH2   0  -0.452  -3.8809   0.0523  -3.0459
 GAH  C18   C  CH1   0  -0.220  -4.9965   4.0729   0.6634
 GAH  C23   C  CH2   0  -0.413  -6.0862   4.9016   1.3515
 GAH  C22   C  CH2   0  -0.432  -6.4016   6.1934   0.6062
 GAH  C21   C  CH2   0  -0.429  -5.1446   7.0319   0.4063
 GAH  C20   C  CH2   0  -0.426  -4.0640   6.2231  -0.3002
 GAH  C19   C  CH2   0  -0.435  -3.7481   4.9277   0.4438
 GAH  N14   N  NH1   0  -0.646  -4.0656   1.4490  -0.4845
 GAH  C15   C  CH1   0  -0.180  -3.8051   1.7438   0.8999
 GAH  C16   C  CH2   0  -0.432  -4.7485   2.8119   1.4893
 GAH  C17   C  C     0   0.535  -2.3252   2.0792   1.0379
 GAH  O24   O  O     0  -0.489  -1.5951   2.2876   0.0778
 GAH  N25   N  N     0  -0.456  -1.8645   2.1411   2.2906
 GAH  C28   C  C     0  -0.183  -0.4785   2.2316   2.6950
 GAH  C29   C  C     0   0.588   0.4001   1.1794   2.0390
 GAH  O30   O  O     0  -0.479  -0.0297   0.0675   1.7875
 GAH  C27   C  C     0  -0.525  -0.9220   1.8252   4.1259
 GAH  C26   C  C     0  -0.258  -2.3511   1.6583   3.5798
 GAH  N31   N  NH1   0  -0.637   1.6667   1.5725   1.8302
 GAH  C32   C  CH1   0  -0.214   2.7170   0.6925   1.3961
 GAH  C41   C  C     0   0.572   3.5225   1.3639   0.2920
 GAH  O42   O  O     0  -0.486   3.7024   2.5717   0.2736
 GAH  C33   C  CH2   0  -0.516   3.6713   0.3399   2.5569
 GAH  C34   C  CR6   0   0.122   2.9469  -0.3121   3.6975
 GAH  C39   C  CR16  0  -0.278   2.6101  -1.6613   3.6519
 GAH  C35   C  CR16  0  -0.299   2.5464   0.4195   4.8110
 GAH  C38   C  CR16  0  -0.371   1.8984  -2.2647   4.6763
 GAH  C36   C  CR16  0  -0.326   1.8349  -0.1664   5.8470
 GAH  C37   C  CR6   0   0.338   1.5024  -1.5162   5.7824
 GAH  O40   O  OH1   0  -0.635   0.8075  -2.0475   6.8101
 GAH  N43   N  NH1   0  -0.636   4.0843   0.5275  -0.5898
 GAH  C44   C  CH1   0  -0.187   4.9446   1.0022  -1.6412
 GAH  C48   C  CH2   0  -0.458   5.6381  -0.1727  -2.3338
 GAH  C50   C  CH2   0  -0.453   7.2949  -2.0695  -2.1511
 GAH  C49   C  CH2   0  -0.421   6.5231  -0.9922  -1.4010
 GAH  C51   C  CH2   0  -0.232   8.1664  -2.8975  -1.2195
 GAH  N52   N  NH1   0  -0.647   8.8476  -3.9403  -1.9521
 GAH  C53   C  C     0   0.547   9.8420  -4.6718  -1.3568
 GAH  N55   N  N     0  -0.715  10.3211  -4.3230  -0.2200
 GAH  N54   N  NH2   0  -0.840  10.2142  -5.7821  -2.0870
 GAH  C45   C  C     0   0.520   4.1412   1.8037  -2.6695
 GAH  O46   O  O     0  -0.482   2.9654   1.5678  -2.8897
 GAH  N47   N  NH2   0  -0.801   4.8531   2.7287  -3.3254
 GAH  H11A  H  HCH2  0   0.216  -3.3427  -1.4391  -1.5789
 GAH  H12   H  HCH2  0   0.237  -2.5783  -1.6591  -3.1399
 GAH  H6    H  HCH1  0   0.220  -4.7114  -2.3258  -4.1491
 GAH  H71   H  HCH2  0   0.227  -3.2161  -3.9893  -3.0388
 GAH  H72   H  HCH2  0   0.218  -4.1597  -3.8139  -1.5644
 GAH  HN8   H  HNH1  0   0.372  -5.5700  -4.5335  -4.0458
 GAH  H11   H  H     0   0.312  -5.5361  -7.8569  -3.4418
 GAH  H101  H  HNH2  0   0.387  -4.3227  -5.8157  -1.0426
 GAH  H102  H  HNH2  0   0.389  -4.4539  -7.4089  -1.5262
 GAH  H51   H  HCH2  0   0.231  -6.7565  -2.5872  -2.7955
 GAH  H52A  H  HCH2  0   0.217  -5.9055  -2.0570  -1.3596
 GAH  H41   H  HCH2  0   0.225  -6.4678  -0.4020  -3.8626
 GAH  H42   H  HCH2  0   0.235  -7.2478  -0.2073  -2.3103
 GAH  H3    H  HCH1  0   0.281  -5.4612   1.4841  -2.8185
 GAH  H21   H  HCH2  0   0.236  -3.0581   0.7300  -2.8076
 GAH  H22   H  HCH2  0   0.237  -3.9996   0.1118  -4.1319
 GAH  H18   H  HCH1  0   0.212  -5.3791   3.7743  -0.3213
 GAH  H231  H  HCH2  0   0.224  -6.9926   4.2988   1.4607
 GAH  H232  H  HCH2  0   0.205  -5.7537   5.1471   2.3675
 GAH  H221  H  HCH2  0   0.207  -6.8385   5.9543  -0.3700
 GAH  H222  H  HCH2  0   0.224  -7.1572   6.7632   1.1531
 GAH  H211  H  HCH2  0   0.224  -5.3763   7.9375  -0.1600
 GAH  H212  H  HCH2  0   0.206  -4.7709   7.3615   1.3821
 GAH  H201  H  HCH2  0   0.207  -4.4013   5.9806  -1.3141
 GAH  H202  H  HCH2  0   0.225  -3.1535   6.8173  -0.4110
 GAH  H191  H  HCH2  0   0.203  -3.2998   5.1648   1.4169
 GAH  H192  H  HCH2  0   0.232  -2.9967   4.3728  -0.1182
 GAH  H14   H  HNH1  0   0.396  -3.4131   1.8228  -1.1557
 GAH  H15   H  HCH1  0   0.281  -3.9706   0.8296   1.4827
 GAH  H161  H  HCH2  0   0.245  -5.7097   2.3210   1.6573
 GAH  H162  H  HCH2  0   0.235  -4.3872   3.0980   2.4809
 GAH  H28   H  H     0   0.282  -0.0570   3.2358   2.6074
 GAH  H271  H  H     0   0.279  -0.4598   0.9177   4.5054
 GAH  H272  H  H     0   0.272  -0.8123   2.6200   4.8589
 GAH  H261  H  H     0   0.257  -3.1050   2.2964   4.0406
 GAH  H262  H  H     0   0.256  -2.7202   0.6316   3.5512
 GAH  H31   H  HNH1  0   0.400   1.9248   2.5216   2.0532
 GAH  H32   H  HCH1  0   0.289   2.2529  -0.2231   1.0258
 GAH  H331  H  HCH2  0   0.264   4.4575  -0.3149   2.1738
 GAH  H332  H  HCH2  0   0.262   4.1624   1.2554   2.8973
 GAH  H39   H  HCR6  0   0.248   2.9090  -2.2608   2.7994
 GAH  H35   H  HCR6  0   0.247   2.7956   1.4720   4.8800
 GAH  H38   H  HCR6  0   0.268   1.6523  -3.3190   4.6131
 GAH  H36   H  HCR6  0   0.261   1.5330   0.4227   6.7043
 GAH  H40   H  HOH1  0   0.473   0.6243  -2.9787   6.6440
 GAH  H43   H  HNH1  0   0.408   3.7984  -0.4386  -0.6006
 GAH  H44   H  HCH1  0   0.275   5.7114   1.6488  -1.2031
 GAH  H481  H  HCH2  0   0.245   4.8854  -0.8161  -2.8008
 GAH  H482  H  HCH2  0   0.253   6.2468   0.2281  -3.1472
 GAH  H501  H  HCH2  0   0.223   6.5886  -2.7242  -2.6731
 GAH  H502  H  HCH2  0   0.227   7.9223  -1.6097  -2.9204
 GAH  H491  H  HCH2  0   0.227   7.2244  -0.3258  -0.8889
 GAH  H492  H  HCH2  0   0.224   5.9185  -1.4619  -0.6198
 GAH  H511  H  HCH2  0   0.230   8.9159  -2.2604  -0.7495
 GAH  H512  H  HCH2  0   0.207   7.5534  -3.3073  -0.4058
 GAH  H52   H  HNH1  0   0.376   8.2601  -4.4545  -2.5910
 GAH  H55   H  H     0   0.315  11.0992  -4.9196   0.0364
 GAH  H541  H  HNH2  0   0.381  10.1063  -5.7138  -3.0876
 GAH  H542  H  HNH2  0   0.384  11.1043  -6.1823  -1.8367
 GAH  H471  H  HNH2  0   0.409   5.8129   2.9233  -3.0977
 GAH  H472  H  HNH2  0   0.404   4.4368   3.2652  -4.0694

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
 GAH  C1   C6    single    1.527  0.020  1.527
 GAH  C1   C2    single    1.523  0.020  1.523
 GAH  C1   H11A  single    0.970  0.020  1.090
 GAH  C1   H12   single    0.970  0.020  1.090
 GAH  C6   C7    single    1.523  0.020  1.523
 GAH  C6   C5    single    1.528  0.020  1.528
 GAH  C6   H6    single    0.970  0.020  1.090
 GAH  C7   N8    single    1.450  0.020  1.450
 GAH  C7   H71   single    0.970  0.020  1.090
 GAH  C7   H72   single    0.970  0.020  1.090
 GAH  N8   C9    single    1.372  0.020  1.372
 GAH  N8   HN8   single    0.890  0.020  1.040
 GAH  C9   N11   double    1.285  0.020  1.285
 GAH  C9   N10   single    1.374  0.020  1.374
 GAH  N11  H11   single    0.890  0.020  1.040
 GAH  N10  H101  single    0.890  0.020  1.040
 GAH  N10  H102  single    0.890  0.020  1.040
 GAH  C5   C4    single    1.526  0.020  1.526
 GAH  C5   H51   single    0.970  0.020  1.090
 GAH  C5   H52A  single    0.970  0.020  1.090
 GAH  C4   C3    single    1.528  0.020  1.528
 GAH  C4   H41   single    0.970  0.020  1.090
 GAH  C4   H42   single    0.970  0.020  1.090
 GAH  C3   C12   single    1.527  0.020  1.527
 GAH  C3   C2    single    1.535  0.020  1.535
 GAH  C3   H3    single    0.970  0.020  1.090
 GAH  C12  N14   single    1.344  0.020  1.344
 GAH  C12  O13   double    1.224  0.020  1.224
 GAH  N14  C15   single    1.439  0.020  1.439
 GAH  N14  H14   single    0.860  0.020  1.020
 GAH  C15  C17   single    1.524  0.020  1.524
 GAH  C15  C16   single    1.542  0.020  1.542
 GAH  C15  H15   single    0.970  0.020  1.090
 GAH  C17  N25   single    1.336  0.020  1.336
 GAH  C17  O24   double    1.224  0.020  1.224
 GAH  N25  C28   single    1.447  0.020  1.447
 GAH  N25  C26   single    1.460  0.020  1.460
 GAH  C28  C29   single    1.520  0.020  1.520
 GAH  C28  C27   single    1.552  0.020  1.552
 GAH  C28  H28   single    0.970  0.020  1.090
 GAH  C29  N31   single    1.342  0.020  1.342
 GAH  C29  O30   double    1.218  0.020  1.218
 GAH  N31  C32   single    1.437  0.020  1.437
 GAH  N31  H31   single    0.860  0.020  1.020
 GAH  C32  C41   single    1.523  0.020  1.523
 GAH  C32  C33   single    1.544  0.020  1.544
 GAH  C32  H32   single    0.970  0.020  1.090
 GAH  C41  N43   single    1.339  0.020  1.339
 GAH  C41  O42   double    1.221  0.020  1.221
 GAH  N43  C44   single    1.439  0.020  1.439
 GAH  N43  H43   single    0.860  0.020  1.020
 GAH  C44  C48   single    1.530  0.020  1.530
 GAH  C44  C45   single    1.531  0.020  1.531
 GAH  C44  H44   single    0.970  0.020  1.090
 GAH  C48  C49   single    1.525  0.020  1.525
 GAH  C48  H481  single    0.970  0.020  1.090
 GAH  C48  H482  single    0.970  0.020  1.090
 GAH  C49  C50   single    1.523  0.020  1.523
 GAH  C49  H491  single    0.970  0.020  1.090
 GAH  C49  H492  single    0.970  0.020  1.090
 GAH  C50  C51   single    1.521  0.020  1.521
 GAH  C50  H501  single    0.970  0.020  1.090
 GAH  C50  H502  single    0.970  0.020  1.090
 GAH  C51  N52   single    1.445  0.020  1.445
 GAH  C51  H511  single    0.970  0.020  1.090
 GAH  C51  H512  single    0.970  0.020  1.090
 GAH  N52  C53   single    1.371  0.020  1.371
 GAH  N52  H52   single    0.890  0.020  1.040
 GAH  C53  N55   double    1.282  0.020  1.282
 GAH  C53  N54   single    1.380  0.020  1.380
 GAH  N55  H55   single    0.890  0.020  1.040
 GAH  N54  H541  single    0.890  0.020  1.040
 GAH  N54  H542  single    0.890  0.020  1.040
 GAH  C45  N47   single    1.339  0.020  1.339
 GAH  C45  O46   double    1.219  0.020  1.219
 GAH  N47  H471  single    0.860  0.020  1.020
 GAH  N47  H472  single    0.860  0.020  1.020
 GAH  C33  C34   single    1.500  0.020  1.500
 GAH  C33  H331  single    0.970  0.020  1.090
 GAH  C33  H332  single    0.970  0.020  1.090
 GAH  C27  C26   single    1.539  0.020  1.539
 GAH  C27  H271  single    0.970  0.020  1.090
 GAH  C27  H272  single    0.970  0.020  1.090
 GAH  C26  H261  single    0.970  0.020  1.090
 GAH  C26  H262  single    0.970  0.020  1.090
 GAH  C16  C18   single    1.528  0.020  1.528
 GAH  C16  H161  single    0.970  0.020  1.090
 GAH  C16  H162  single    0.970  0.020  1.090
 GAH  C2   H21   single    0.970  0.020  1.090
 GAH  C2   H22   single    0.970  0.020  1.090
 GAH  C18  C23   single    1.532  0.020  1.532
 GAH  C18  C19   single    1.529  0.020  1.529
 GAH  C18  H18   single    0.970  0.020  1.090
 GAH  C23  C22   single    1.524  0.020  1.524
 GAH  C23  H231  single    0.970  0.020  1.090
 GAH  C23  H232  single    0.970  0.020  1.090
 GAH  C22  C21   single    1.524  0.020  1.524
 GAH  C22  H221  single    0.970  0.020  1.090
 GAH  C22  H222  single    0.970  0.020  1.090
 GAH  C21  C20   single    1.523  0.020  1.523
 GAH  C21  H211  single    0.970  0.020  1.090
 GAH  C21  H212  single    0.970  0.020  1.090
 GAH  C20  C19   single    1.527  0.020  1.527
 GAH  C20  H201  single    0.970  0.020  1.090
 GAH  C20  H202  single    0.970  0.020  1.090
 GAH  C19  H191  single    0.970  0.020  1.090
 GAH  C19  H192  single    0.970  0.020  1.090
 GAH  C34  C39   aromatic  1.391  0.020  1.391
 GAH  C34  C35   aromatic  1.391  0.020  1.391
 GAH  C39  C38   aromatic  1.386  0.020  1.386
 GAH  C39  H39   single    0.930  0.020  1.080
 GAH  C38  C37   aromatic  1.393  0.020  1.393
 GAH  C38  H38   single    0.930  0.020  1.080
 GAH  C37  O40   single    1.350  0.020  1.350
 GAH  C37  C36   aromatic  1.392  0.020  1.392
 GAH  O40  H40   single    0.850  0.020  0.980
 GAH  C36  C35   aromatic  1.387  0.020  1.387
 GAH  C36  H36   single    0.930  0.020  1.080
 GAH  C35  H35   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
 GAH  H12   C1   H11A  106.27  3.000
 GAH  H12   C1   C2    109.65  3.000
 GAH  H11A  C1   C2    110.02  3.000
 GAH  H12   C1   C6    109.86  3.000
 GAH  H11A  C1   C6    109.44  3.000
 GAH  C2    C1   C6    111.47  3.000
 GAH  H6    C6   C5    108.40  3.000
 GAH  H6    C6   C7    108.02  3.000
 GAH  C5    C6   C7    112.47  3.000
 GAH  H6    C6   C1    107.37  3.000
 GAH  C5    C6   C1    110.38  3.000
 GAH  C7    C6   C1    110.02  3.000
 GAH  H72   C7   H71   106.74  3.000
 GAH  H72   C7   N8    109.95  3.000
 GAH  H71   C7   N8    111.73  3.000
 GAH  H72   C7   C6    108.03  3.000
 GAH  H71   C7   C6    109.29  3.000
 GAH  N8    C7   C6    110.95  3.000
 GAH  HN8   N8   C9    111.57  3.000
 GAH  HN8   N8   C7    114.28  3.000
 GAH  C9    N8   C7    123.35  3.000
 GAH  N10   C9   N11   125.64  3.000
 GAH  N10   C9   N8    115.21  3.000
 GAH  N11   C9   N8    119.13  3.000
 GAH  H11   N11  C9    110.73  3.000
 GAH  H102  N10  H101  112.00  3.000
 GAH  H102  N10  C9    115.34  3.000
 GAH  H101  N10  C9    117.69  3.000
 GAH  H52A  C5   H51   106.49  3.000
 GAH  H52A  C5   C4    109.72  3.000
 GAH  H51   C5   C4    109.13  3.000
 GAH  H52A  C5   C6    108.93  3.000
 GAH  H51   C5   C6    110.33  3.000
 GAH  C4    C5   C6    112.08  3.000
 GAH  H42   C4   H41   106.25  3.000
 GAH  H42   C4   C3    110.56  3.000
 GAH  H41   C4   C3    107.46  3.000
 GAH  H42   C4   C5    110.19  3.000
 GAH  H41   C4   C5    109.01  3.000
 GAH  C3    C4   C5    113.08  3.000
 GAH  H3    C3   C2    107.99  3.000
 GAH  H3    C3   C12   105.68  3.000
 GAH  C2    C3   C12   113.20  3.000
 GAH  H3    C3   C4    108.44  3.000
 GAH  C2    C3   C4    109.28  3.000
 GAH  C12   C3   C4    112.03  3.000
 GAH  N14   C12  O13   121.76  3.000
 GAH  O13   C12  C3    123.01  3.000
 GAH  N14   C12  C3    115.21  3.000
 GAH  H22   C2   H21   105.34  3.000
 GAH  H22   C2   C3    107.70  3.000
 GAH  H21   C2   C3    112.10  3.000
 GAH  H22   C2   C1    109.18  3.000
 GAH  H21   C2   C1    110.31  3.000
 GAH  C3    C2   C1    111.91  3.000
 GAH  H18   C18  C16   108.48  3.000
 GAH  H18   C18  C19   107.92  3.000
 GAH  C16   C18  C19   114.00  3.000
 GAH  H18   C18  C23   107.58  3.000
 GAH  C19   C18  C23   110.05  3.000
 GAH  C16   C18  C23   108.61  3.000
 GAH  H232  C23  H231  106.38  3.000
 GAH  H232  C23  C22   109.02  3.000
 GAH  H231  C23  C22   110.14  3.000
 GAH  H232  C23  C18   108.75  3.000
 GAH  H231  C23  C18   109.64  3.000
 GAH  C22   C23  C18   112.70  3.000
 GAH  H222  C22  H221  106.49  3.000
 GAH  H222  C22  C21   110.42  3.000
 GAH  H221  C22  C21   109.39  3.000
 GAH  H222  C22  C23   109.89  3.000
 GAH  H221  C22  C23   109.46  3.000
 GAH  C21   C22  C23   111.08  3.000
 GAH  H212  C21  H211  106.53  3.000
 GAH  H212  C21  C20   109.31  3.000
 GAH  H211  C21  C20   110.48  3.000
 GAH  H212  C21  C22   109.27  3.000
 GAH  H211  C21  C22   110.42  3.000
 GAH  C20   C21  C22   110.72  3.000
 GAH  H202  C20  H201  106.43  3.000
 GAH  H202  C20  C19   109.77  3.000
 GAH  H201  C20  C19   109.08  3.000
 GAH  H202  C20  C21   110.45  3.000
 GAH  H201  C20  C21   109.16  3.000
 GAH  C19   C20  C21   111.79  3.000
 GAH  H192  C19  H191  106.59  3.000
 GAH  H192  C19  C20   108.87  3.000
 GAH  H191  C19  C20   109.47  3.000
 GAH  H192  C19  C18   110.62  3.000
 GAH  H191  C19  C18   109.08  3.000
 GAH  C20   C19  C18   112.05  3.000
 GAH  H14   N14  C15   116.58  3.000
 GAH  H14   N14  C12   120.14  3.000
 GAH  C15   N14  C12   123.27  3.000
 GAH  H15   C15  C17   106.38  3.000
 GAH  H15   C15  C16   106.37  3.000
 GAH  C17   C15  C16   114.03  3.000
 GAH  H15   C15  N14   108.25  3.000
 GAH  C16   C15  N14   113.50  3.000
 GAH  C17   C15  N14   107.94  3.000
 GAH  H162  C16  H161  105.60  3.000
 GAH  H162  C16  C15   109.01  3.000
 GAH  H161  C16  C15   106.61  3.000
 GAH  H162  C16  C18   109.14  3.000
 GAH  H161  C16  C18   108.14  3.000
 GAH  C15   C16  C18   117.67  3.000
 GAH  N25   C17  O24   121.45  3.000
 GAH  O24   C17  C15   123.08  3.000
 GAH  N25   C17  C15   115.47  3.000
 GAH  C26   N25  C28    95.35  3.000
 GAH  C26   N25  C17   134.23  3.000
 GAH  C28   N25  C17   126.54  3.000
 GAH  H28   C28  C27   115.14  3.000
 GAH  H28   C28  C29   112.26  3.000
 GAH  C27   C28  C29   112.45  3.000
 GAH  H28   C28  N25   113.87  3.000
 GAH  C27   C28  N25    88.14  3.000
 GAH  C29   C28  N25   112.95  3.000
 GAH  N31   C29  O30   124.60  3.000
 GAH  O30   C29  C28   121.13  3.000
 GAH  N31   C29  C28   114.20  3.000
 GAH  H272  C27  H271  109.41  3.000
 GAH  H272  C27  C26   114.36  3.000
 GAH  H271  C27  C26   115.36  3.000
 GAH  H272  C27  C28   113.67  3.000
 GAH  H271  C27  C28   114.76  3.000
 GAH  C26   C27  C28    88.08  3.000
 GAH  H262  C26  H261  109.14  3.000
 GAH  H262  C26  C27   115.17  3.000
 GAH  H261  C26  C27   115.39  3.000
 GAH  H262  C26  N25   113.62  3.000
 GAH  H261  C26  N25   114.22  3.000
 GAH  C27   C26  N25    88.17  3.000
 GAH  H31   N31  C32   117.12  3.000
 GAH  H31   N31  C29   118.85  3.000
 GAH  C32   N31  C29   123.86  3.000
 GAH  H32   C32  C33   109.06  3.000
 GAH  H32   C32  C41   110.42  3.000
 GAH  C33   C32  C41   108.60  3.000
 GAH  H32   C32  N31   107.78  3.000
 GAH  C33   C32  N31   111.37  3.000
 GAH  C41   C32  N31   109.60  3.000
 GAH  N43   C41  O42   123.09  3.000
 GAH  O42   C41  C32   121.67  3.000
 GAH  N43   C41  C32   115.09  3.000
 GAH  H332  C33  H331  106.72  3.000
 GAH  H332  C33  C34   110.13  3.000
 GAH  H331  C33  C34   110.70  3.000
 GAH  H332  C33  C32   108.70  3.000
 GAH  H331  C33  C32   108.55  3.000
 GAH  C34   C33  C32   111.87  3.000
 GAH  C35   C34  C39   117.81  3.000
 GAH  C35   C34  C33   121.26  3.000
 GAH  C39   C34  C33   120.89  3.000
 GAH  H39   C39  C38   118.82  3.000
 GAH  H39   C39  C34   119.68  3.000
 GAH  C38   C39  C34   121.49  3.000
 GAH  H35   C35  C36   118.74  3.000
 GAH  H35   C35  C34   119.70  3.000
 GAH  C36   C35  C34   121.56  3.000
 GAH  H38   C38  C37   120.27  3.000
 GAH  H38   C38  C39   119.79  3.000
 GAH  C37   C38  C39   119.94  3.000
 GAH  H36   C36  C37   119.84  3.000
 GAH  H36   C36  C35   120.30  3.000
 GAH  C37   C36  C35   119.85  3.000
 GAH  O40   C37  C36   118.00  3.000
 GAH  C36   C37  C38   119.35  3.000
 GAH  O40   C37  C38   122.65  3.000
 GAH  H40   O40  C37   110.31  3.000
 GAH  H43   N43  C44   118.56  3.000
 GAH  H43   N43  C41   119.14  3.000
 GAH  C44   N43  C41   121.73  3.000
 GAH  H44   C44  C45   109.09  3.000
 GAH  H44   C44  C48   108.50  3.000
 GAH  C45   C44  C48   109.62  3.000
 GAH  H44   C44  N43   108.74  3.000
 GAH  C45   C44  N43   110.46  3.000
 GAH  C48   C44  N43   110.39  3.000
 GAH  H482  C48  H481  106.33  3.000
 GAH  H482  C48  C49   109.23  3.000
 GAH  H481  C48  C49   110.13  3.000
 GAH  H482  C48  C44   107.94  3.000
 GAH  H481  C48  C44   109.43  3.000
 GAH  C49   C48  C44   113.51  3.000
 GAH  H502  C50  H501  106.61  3.000
 GAH  H502  C50  C51   109.33  3.000
 GAH  H501  C50  C51   109.63  3.000
 GAH  H502  C50  C49   109.86  3.000
 GAH  H501  C50  C49   109.31  3.000
 GAH  C51   C50  C49   111.95  3.000
 GAH  H492  C49  H491  106.35  3.000
 GAH  H492  C49  C50   109.16  3.000
 GAH  H491  C49  C50   109.66  3.000
 GAH  H492  C49  C48   110.30  3.000
 GAH  H491  C49  C48   109.32  3.000
 GAH  C50   C49  C48   111.91  3.000
 GAH  H512  C51  H511  106.40  3.000
 GAH  H512  C51  N52   111.68  3.000
 GAH  H511  C51  N52   108.43  3.000
 GAH  H512  C51  C50   109.71  3.000
 GAH  H511  C51  C50   109.87  3.000
 GAH  N52   C51  C50   110.64  3.000
 GAH  H52   N52  C53   115.19  3.000
 GAH  H52   N52  C51   114.48  3.000
 GAH  C53   N52  C51   120.46  3.000
 GAH  N54   C53  N55   125.97  3.000
 GAH  N54   C53  N52   113.28  3.000
 GAH  N55   C53  N52   120.74  3.000
 GAH  H55   N55  C53   110.55  3.000
 GAH  H542  N54  H541  111.59  3.000
 GAH  H542  N54  C53   115.24  3.000
 GAH  H541  N54  C53   116.20  3.000
 GAH  N47   C45  O46   123.91  3.000
 GAH  O46   C45  C44   121.73  3.000
 GAH  N47   C45  C44   114.31  3.000
 GAH  H472  N47  H471  117.30  3.000
 GAH  H472  N47  C45   120.67  3.000
 GAH  H471  N47  C45   122.03  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
 GAH  CONST_01  C37   C38  C39  C34     0.00   0.0  0
 GAH  CONST_02  C37   C36  C35  C34     0.00   0.0  0
 GAH  CONST_03  C36   C35  C34  C39     0.00   0.0  0
 GAH  CONST_04  C36   C37  C38  C39     0.00   0.0  0
 GAH  CONST_05  C38   C39  C34  C35     0.00   0.0  0
 GAH  CONST_06  C38   C37  C36  C35     0.00   0.0  0
 GAH  CONST_07  C38   C39  C34  C33   180.00   0.0  0
 GAH  CONST_08  C36   C35  C34  C33   180.00   0.0  0
 GAH  CONST_09  O40   C37  C38  C39   180.00   0.0  0
 GAH  CONST_10  O40   C37  C36  C35   180.00   0.0  0
 GAH  CONST_11  H38   C38  C39  C34   180.00   0.0  0
 GAH  CONST_12  H36   C36  C35  C34   180.00   0.0  0
 GAH  CONST_13  H35   C35  C34  C39   180.00   0.0  0
 GAH  CONST_14  H39   C39  C34  C35   180.00   0.0  0
 GAH  CONST_15  H36   C36  C37  C38   180.00   0.0  0
 GAH  CONST_16  H38   C38  C37  C36   180.00   0.0  0
 GAH  CONST_17  H39   C39  C38  C37   180.00   0.0  0
 GAH  CONST_18  H35   C35  C36  C37   180.00   0.0  0
 GAH  CONST_19  C28   N25  C17  C15   180.00   0.0  0
 GAH  CONST_21  C28   N25  C17  O24     0.00   0.0  0
 GAH  CONST_23  C15   N14  C12  C3    180.00   0.0  0
 GAH  CONST_24  C32   N31  C29  C28   180.00   0.0  0
 GAH  CONST_25  H14   N14  C12  C3      0.00   0.0  0
 GAH  CONST_26  H31   N31  C29  C28     0.00   0.0  0
 GAH  CONST_27  C15   N14  C12  O13     0.00   0.0  0
 GAH  CONST_28  C32   N31  C29  O30     0.00   0.0  0
 GAH  CONST_29  C44   N43  C41  C32   180.00   0.0  0
 GAH  CONST_30  C44   N43  C41  O42     0.00   0.0  0
 GAH  CONST_33  N55   C53  N52  C51     0.00   0.0  0
 GAH  CONST_34  N54   C53  N52  C51   180.00   0.0  0
 GAH  CONST_35  H14   N14  C12  O13   180.00   0.0  0
 GAH  CONST_36  H31   N31  C29  O30   180.00   0.0  0
 GAH  CONST_37  H43   N43  C41  C32     0.00   0.0  0
 GAH  CONST_38  H43   N43  C41  O42   180.00   0.0  0
 GAH  CONST_39  H471  N47  C45  C44     0.00   0.0  0
 GAH  CONST_40  H472  N47  C45  C44   180.00   0.0  0
 GAH  CONST_41  H471  N47  C45  O46   180.00   0.0  0
 GAH  CONST_42  H472  N47  C45  O46     0.00   0.0  0
 GAH  CONST_43  H11   N11  C9   N8    180.00   0.0  0
 GAH  CONST_46  HN8   N8   C9   N11     0.00   0.0  0
 GAH  CONST_49  HN8   N8   C9   N10   180.00   0.0  0
 GAH  CONST_50  H11   N11  C9   N10     0.00   0.0  0
 GAH  CONST_51  H55   N55  C53  N52   180.00   0.0  0
 GAH  CONST_58  H55   N55  C53  N54     0.00   0.0  0
 GAH  Var_01    C3    C2   C1   C6     57.68  30.0  1
 GAH  Var_02    C3    C4   C5   C6    -54.03  30.0  1
 GAH  Var_03    C21   C22  C23  C18   -55.57  30.0  1
 GAH  Var_04    C21   C20  C19  C18    55.43  30.0  1
 GAH  Var_05    C20   C21  C22  C23    55.28  30.0  1
 GAH  Var_06    C19   C20  C21  C22   -55.55  30.0  1
 GAH  Var_07    C28   C27  C26  N25    -3.73  30.0  1
 GAH  Var_08    C27   C26  N25  C17   161.77  30.0  1
 GAH  Var_09    H21   C2   C1   C6   -176.77  30.0  1
 GAH  Var_10    H22   C2   C1   C6    -61.46  30.0  1
 GAH  Var_11    H41   C4   C5   C6     65.44  30.0  1
 GAH  Var_12    H42   C4   C5   C6   -178.33  30.0  1
 GAH  Var_13    H51   C5   C4   C3   -176.55  30.0  1
 GAH  Var_14    H52A  C5   C4   C3     67.13  30.0  1
 GAH  Var_15    H11A  C1   C2   C3    -63.92  30.0  1
 GAH  Var_16    H12   C1   C2   C3    179.55  30.0  1
 GAH  Var_17    H221  C22  C23  C18    65.33  30.0  1
 GAH  Var_18    H222  C22  C23  C18  -178.05  30.0  1
 GAH  Var_19    H201  C20  C19  C18   -65.39  30.0  1
 GAH  Var_20    H202  C20  C19  C18   178.35  30.0  1
 GAH  Var_21    H211  C21  C22  C23   177.96  30.0  1
 GAH  Var_22    H212  C21  C22  C23   -65.18  30.0  1
 GAH  Var_23    H201  C20  C21  C22    65.22  30.0  1
 GAH  Var_24    H202  C20  C21  C22  -178.09  30.0  1
 GAH  Var_25    H231  C23  C22  C21  -178.35  30.0  1
 GAH  Var_26    H232  C23  C22  C21    65.28  30.0  1
 GAH  Var_27    H191  C19  C20  C21   -65.73  30.0  1
 GAH  Var_28    H192  C19  C20  C21   178.11  30.0  1
 GAH  Var_29    H221  C22  C21  C20   -65.67  30.0  1
 GAH  Var_30    H222  C22  C21  C20   177.46  30.0  1
 GAH  Var_31    H211  C21  C20  C19  -178.20  30.0  1
 GAH  Var_32    H212  C21  C20  C19    64.88  30.0  1
 GAH  Var_33    H271  C27  C26  N25  -120.34  30.0  1
 GAH  Var_34    H272  C27  C26  N25   111.47  30.0  1
 GAH  Var_35    H261  C26  N25  C28   121.15  30.0  1
 GAH  Var_36    H262  C26  N25  C28  -112.76  30.0  1
 GAH  Var_37    H261  C26  C27  C28  -119.78  30.0  1
 GAH  Var_38    H262  C26  C27  C28   111.60  30.0  1
 GAH  Var_39    C39   C34  C33  C32    79.58  30.0  2
 GAH  Var_40    C35   C34  C33  C32   -98.01  30.0  2
 GAH  Var_41    H261  C26  N25  C17   -81.09  30.0  1
 GAH  Var_42    H262  C26  N25  C17    45.00  30.0  1
 GAH  Var_43    H331  C33  C34  C39   -41.63  30.0  3
 GAH  Var_44    H332  C33  C34  C39  -159.41  30.0  3
 GAH  Var_45    H331  C33  C34  C35   140.78  30.0  3
 GAH  Var_46    H332  C33  C34  C35    23.00  30.0  3
 GAH  Var_47    C9    N8   C7   C6    179.42  30.0  3
 GAH  Var_48    HN8   N8   C7   C6     38.19  30.0  3
 GAH  Var_49    C50   C49  C48  C44  -174.68  30.0  3
 GAH  Var_50    C51   C50  C49  C48  -179.37  30.0  3
 GAH  Var_51    C53   N52  C51  C50   169.74  30.0  3
 GAH  Var_52    N52   C51  C50  C49   177.93  30.0  3
 GAH  Var_53    H71   C7   N8   C9     57.19  30.0  2
 GAH  Var_54    H72   C7   N8   C9    -61.14  30.0  2
 GAH  Var_55    H491  C49  C48  C44   -53.00  30.0  3
 GAH  Var_56    H492  C49  C48  C44    63.60  30.0  3
 GAH  Var_57    H501  C50  C49  C48   -57.69  30.0  3
 GAH  Var_58    H502  C50  C49  C48    58.96  30.0  3
 GAH  Var_59    H481  C48  C49  C50    62.24  30.0  1
 GAH  Var_60    H482  C48  C49  C50   -54.19  30.0  1
 GAH  Var_61    H52   N52  C51  C50   -46.14  30.0  3
 GAH  Var_62    H511  C51  C50  C49   -62.38  30.0  3
 GAH  Var_63    H512  C51  C50  C49    54.26  30.0  3
 GAH  Var_64    H491  C49  C50  C51    59.14  30.0  1
 GAH  Var_65    H492  C49  C50  C51   -56.99  30.0  1
 GAH  Var_66    H501  C50  C51  N52    56.43  30.0  1
 GAH  Var_67    H502  C50  C51  N52   -60.10  30.0  1
 GAH  Var_68    H511  C51  N52  C53    49.19  30.0  2
 GAH  Var_69    H512  C51  N52  C53   -67.74  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
 GAH  chir_01  C6   C1   C7   C5   negativ
 GAH  chir_02  C3   C4   C12  C2   negativ
 GAH  chir_03  C18  C16  C23  C19  negativ
 GAH  chir_04  C15  N14  C17  C16  negativ
 GAH  chir_05  C28  N25  C29  C27  positiv
 GAH  chir_06  C32  N31  C41  C33  negativ
 GAH  chir_07  C44  N43  C48  C45  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
 GAH  plan-1  C7    0.020
 GAH  plan-1  N8    0.020
 GAH  plan-1  C9    0.020
 GAH  plan-1  N11   0.020
 GAH  plan-1  N10   0.020
 GAH  plan-1  HN8   0.020
 GAH  plan-1  H11   0.020
 GAH  plan-1  H101  0.020
 GAH  plan-1  H102  0.020
 GAH  plan-2  C51   0.020
 GAH  plan-2  N52   0.020
 GAH  plan-2  C53   0.020
 GAH  plan-2  N55   0.020
 GAH  plan-2  N54   0.020
 GAH  plan-2  H52   0.020
 GAH  plan-2  H55   0.020
 GAH  plan-2  H541  0.020
 GAH  plan-2  H542  0.020
 GAH  plan-3  C3    0.020
 GAH  plan-3  C12   0.020
 GAH  plan-3  O13   0.020
 GAH  plan-3  N14   0.020
 GAH  plan-3  C15   0.020
 GAH  plan-3  H14   0.020
 GAH  plan-4  C15   0.020
 GAH  plan-4  C17   0.020
 GAH  plan-4  O24   0.020
 GAH  plan-4  N25   0.020
 GAH  plan-4  C28   0.020
 GAH  plan-4  C26   0.020
 GAH  plan-5  C33   0.020
 GAH  plan-5  C34   0.020
 GAH  plan-5  C39   0.020
 GAH  plan-5  C35   0.020
 GAH  plan-5  C38   0.020
 GAH  plan-5  C36   0.020
 GAH  plan-5  C37   0.020
 GAH  plan-5  O40   0.020
 GAH  plan-5  H39   0.020
 GAH  plan-5  H35   0.020
 GAH  plan-5  H38   0.020
 GAH  plan-5  H36   0.020
 GAH  plan-6  C32   0.020
 GAH  plan-6  C41   0.020
 GAH  plan-6  O42   0.020
 GAH  plan-6  N43   0.020
 GAH  plan-6  C44   0.020
 GAH  plan-6  H43   0.020
 GAH  plan-7  C44   0.020
 GAH  plan-7  C45   0.020
 GAH  plan-7  O46   0.020
 GAH  plan-7  N47   0.020
 GAH  plan-7  H471  0.020
 GAH  plan-7  H472  0.020
 GAH  plan-8  C28   0.020
 GAH  plan-8  C29   0.020
 GAH  plan-8  O30   0.020
 GAH  plan-8  N31   0.020
 GAH  plan-8  C32   0.020
 GAH  plan-8  H31   0.020

