# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 03:33:35 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N~2~-[(1-carboxy-2-phenylethyl)carbamoyl]arginyl-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)C(CCCNC(N)=N)NC(=O)NC(Cc1ccccc1)C(O)=O)C(=O)N[C@H](CO)CCCNC(N)=N
#
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
 AIP  AIP  N~2~-[(1-carboxy-2-phenylethyl)carbamoyl]arginyl-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide  peptide  88  43  .  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_AIP
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
 AIP  C27   C  C1     0  -0.312   5.5965   1.6923  -1.5158
 AIP  C28   C  C1     0  -0.231   6.3642   0.5581  -1.7415
 AIP  C29   C  C1     0  -0.312   7.1977   0.0712  -0.7420
 AIP  C30   C  C1     0  -0.249   7.2449   0.7214   0.4855
 AIP  C31   C  C1     0  -0.305   6.4709   1.8539   0.7045
 AIP  C26   C  C      0   0.175   5.6428   2.3616  -0.2944
 AIP  C25   C  CH2    0  -0.548   4.8104   3.5881  -0.0472
 AIP  C23   C  CH1    0  -0.190   3.4844   3.2721   0.6594
 AIP  C24   C  C      0   0.410   2.7007   4.5679   0.9976
 AIP  O5    O  O      0  -0.592   1.5165   4.6352   0.6289
 AIP  O6    O  OC    -1  -0.616   3.3455   5.4274   1.6317
 AIP  N7    N  NH1    0  -0.652   2.7317   2.3345  -0.1287
 AIP  C22   C  C      0   0.734   1.9647   1.3654   0.4149
 AIP  O4    O  O      0  -0.546   1.9377   1.1191   1.6165
 AIP  N6    N  NH1    0  -0.678   1.2177   0.6593  -0.4946
 AIP  C17   C  CH1    0  -0.232   0.7228  -0.6564  -0.1814
 AIP  C16   C  C      0   0.574  -0.6189  -0.8685  -0.8717
 AIP  O3    O  O      0  -0.490  -0.8481  -0.4076  -1.9792
 AIP  C18   C  CH2    0  -0.417   1.6860  -1.7742  -0.6163
 AIP  C19   C  CH2    0  -0.473   3.0661  -1.6377   0.0115
 AIP  C20   C  CH2    0  -0.222   3.9964  -2.7713  -0.3892
 AIP  N3    N  NH1    0  -0.652   5.2682  -2.6084   0.2758
 AIP  C21   C  C      0   0.556   6.2397  -3.5660   0.1779
 AIP  N4    N  NH2    0  -0.842   7.4038  -3.2530   0.8463
 AIP  N5    N  N      0  -0.718   6.0045  -4.6762  -0.4205
 AIP  N2    N  NH1    0  -0.631  -1.4742  -1.6412  -0.1835
 AIP  C11   C  CH1    0  -0.221  -2.7800  -2.0275  -0.6492
 AIP  C10   C  C      0   0.560  -3.7995  -1.7572   0.4589
 AIP  O2    O  O      0  -0.488  -3.4525  -1.5307   1.6089
 AIP  C12   C  CH1    0  -0.228  -2.8326  -3.5018  -1.1080
 AIP  C13   C  CH3    0  -0.657  -1.8544  -3.7454  -2.2513
 AIP  C14   C  CH3    0  -0.670  -2.5928  -4.4763   0.0403
 AIP  O1    O  OH1    0  -0.672  -7.4163  -3.4314  -0.1258
 AIP  N1    N  NH1    0  -0.625  -5.0761  -1.8143   0.0574
 AIP  N8    N  NH1    0  -0.647  -6.7658   3.1780  -0.1158
 AIP  N10   N  N      0  -0.715  -8.7171   4.2866  -0.6318
 AIP  N9    N  NH2    0  -0.840  -6.6212   5.3992  -0.6858
 AIP  C8    C  CH1    0  -0.127  -6.2235  -1.6564   0.9315
 AIP  C7    C  CH2    0  -0.424  -7.1488  -0.5541   0.4176
 AIP  C6    C  CH2    0  -0.459  -6.4787   0.8120   0.3776
 AIP  C5    C  CH2    0  -0.223  -7.4350   1.8971  -0.0920
 AIP  C4    C  C      0   0.545  -7.4439   4.3090  -0.4821
 AIP  C9    C  CH2    0  -0.144  -6.9365  -2.9861   1.1210
 AIP  H27   H  H      0   0.241   4.9607   2.0726  -2.3068
 AIP  H28   H  H      0   0.252   6.3195   0.0587  -2.7010
 AIP  H29   H  H      0   0.256   7.8149  -0.7998  -0.9242
 AIP  H30   H  H      0   0.255   7.8967   0.3561   1.2700
 AIP  H31   H  H      0   0.245   6.5203   2.3572   1.6634
 AIP  H251  H  HCH2   0   0.254   5.3601   4.2959   0.5725
 AIP  H252  H  HCH2   0   0.243   4.6060   4.0914  -0.9981
 AIP  H23   H  HCH1   0   0.250   3.7238   2.7807   1.6057
 AIP  HN7   H  HNH1   0   0.376   2.5758   2.5803  -1.0934
 AIP  HN6   H  HNH1   0   0.379   1.3923   0.8283  -1.4741
 AIP  H17   H  HCH1   0   0.274   0.5925  -0.7088   0.9008
 AIP  H181  H  HCH2   0   0.235   1.2508  -2.7391  -0.3380
 AIP  H182  H  HCH2   0   0.234   1.7716  -1.7718  -1.7079
 AIP  H191  H  HCH2   0   0.232   3.5168  -0.6878  -0.2938
 AIP  H192  H  HCH2   0   0.232   2.9766  -1.6110   1.1003
 AIP  H201  H  HCH2   0   0.226   3.5700  -3.7316  -0.0946
 AIP  H202  H  HCH2   0   0.208   4.1043  -2.7991  -1.4811
 AIP  HN3   H  HNH1   0   0.378   5.5865  -1.6535   0.3526
 AIP  HN41  H  HNH2   0   0.376   7.5511  -2.2967   1.1255
 AIP  HN42  H  HNH2   0   0.388   8.2424  -3.6959   0.5094
 AIP  HN5   H  H      0   0.314   6.7900  -5.3084  -0.3158
 AIP  HN2   H  HNH1   0   0.399  -1.2306  -1.8962   0.7608
 AIP  H11   H  HCH1   0   0.290  -3.0262  -1.3984  -1.5083
 AIP  H12   H  HCH1   0   0.234  -3.8419  -3.6758  -1.4944
 AIP  H131  H  HCH3   0   0.221  -0.8191  -3.6482  -1.9190
 AIP  H132  H  HCH3   0   0.237  -1.9779  -4.7551  -2.6446
 AIP  H133  H  HCH3   0   0.232  -2.0130  -3.0452  -3.0723
 AIP  H141  H  HCH3   0   0.235  -3.3542  -4.3976   0.8176
 AIP  H142  H  HCH3   0   0.240  -2.6120  -5.5024  -0.3281
 AIP  H143  H  HCH3   0   0.221  -1.6173  -4.3176   0.5043
 AIP  HN1   H  HNH1   0   0.399  -5.2658  -2.0230  -0.9110
 AIP  HN8   H  HNH1   0   0.378  -5.7962   3.1457  -0.3909
 AIP  HN0   H  H      0   0.315  -9.0684   5.2160  -0.8315
 AIP  HN91  H  HNH2   0   0.382  -5.7802   5.4286  -0.1297
 AIP  HN92  H  HNH2   0   0.383  -7.0903   6.2908  -0.6952
 AIP  H8    H  HCH1   0   0.260  -5.8427  -1.3590   1.9099
 AIP  H71   H  HCH2   0   0.231  -7.5270  -0.8144  -0.5755
 AIP  H72   H  HCH2   0   0.231  -8.0196  -0.5152   1.0790
 AIP  H61   H  HCH2   0   0.228  -6.0972   1.0681   1.3707
 AIP  H62   H  HCH2   0   0.226  -5.6144   0.7781  -0.2933
 AIP  H51   H  HCH2   0   0.223  -8.2887   1.9582   0.5857
 AIP  H52   H  HCH2   0   0.207  -7.8385   1.6322  -1.0776
 AIP  H9    H  HCH2   0   0.201  -7.7482  -2.8438   1.8464
 AIP  H45   H  HOH1   0   0.459  -7.7641  -4.3206  -0.0170
 AIP  H46   H  HCH2   0   0.211  -6.2316  -3.7018   1.5625

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
 AIP  C27  C28   aromatic  1.388  0.020  1.388
 AIP  C27  H27   single    0.930  0.020  1.080
 AIP  C28  C29   aromatic  1.389  0.020  1.389
 AIP  C28  H28   single    0.930  0.020  1.080
 AIP  C29  C30   aromatic  1.390  0.020  1.390
 AIP  C29  H29   single    0.930  0.020  1.080
 AIP  C30  C31   aromatic  1.389  0.020  1.389
 AIP  C30  H30   single    0.930  0.020  1.080
 AIP  C31  H31   single    0.930  0.020  1.080
 AIP  C26  C27   aromatic  1.394  0.020  1.394
 AIP  C26  C31   aromatic  1.393  0.020  1.393
 AIP  C25  C26   single    1.503  0.020  1.503
 AIP  C25  H251  single    0.970  0.020  1.090
 AIP  C25  H252  single    0.970  0.020  1.090
 AIP  C23  C24   single    1.552  0.020  1.552
 AIP  C23  C25   single    1.535  0.020  1.535
 AIP  C23  N7    single    1.438  0.020  1.438
 AIP  C23  H23   single    0.970  0.020  1.090
 AIP  C24  O5    deloc     1.242  0.020  1.242
 AIP  C24  O6    deloc     1.248  0.020  1.248
 AIP  N7   HN7   single    0.890  0.020  1.040
 AIP  C22  N6    single    1.373  0.020  1.373
 AIP  C22  N7    single    1.350  0.020  1.350
 AIP  C22  O4    double    1.227  0.020  1.227
 AIP  N6   HN6   single    0.890  0.020  1.040
 AIP  C17  C18   single    1.538  0.020  1.538
 AIP  C17  N6    single    1.440  0.020  1.440
 AIP  C17  H17   single    0.970  0.020  1.090
 AIP  C16  C17   single    1.524  0.020  1.524
 AIP  C16  N2    single    1.342  0.020  1.342
 AIP  C16  O3    double    1.221  0.020  1.221
 AIP  C18  C19   single    1.522  0.020  1.522
 AIP  C18  H181  single    0.970  0.020  1.090
 AIP  C18  H182  single    0.970  0.020  1.090
 AIP  C19  C20   single    1.520  0.020  1.520
 AIP  C19  H191  single    0.970  0.020  1.090
 AIP  C19  H192  single    0.970  0.020  1.090
 AIP  C20  N3    single    1.444  0.020  1.444
 AIP  C20  H201  single    0.970  0.020  1.090
 AIP  C20  H202  single    0.970  0.020  1.090
 AIP  N3   HN3   single    0.890  0.020  1.040
 AIP  C21  N3    single    1.368  0.020  1.368
 AIP  C21  N4    single    1.378  0.020  1.378
 AIP  C21  N5    double    1.283  0.020  1.283
 AIP  N4   HN41  single    0.890  0.020  1.040
 AIP  N4   HN42  single    0.890  0.020  1.040
 AIP  N5   HN5   single    0.890  0.020  1.040
 AIP  N2   HN2   single    0.860  0.020  1.020
 AIP  C11  C12   single    1.545  0.020  1.545
 AIP  C11  N2    single    1.439  0.020  1.439
 AIP  C11  H11   single    0.970  0.020  1.090
 AIP  C10  C11   single    1.530  0.020  1.530
 AIP  C10  N1    single    1.339  0.020  1.339
 AIP  C10  O2    double    1.222  0.020  1.222
 AIP  C12  C13   single    1.524  0.020  1.524
 AIP  C12  C14   single    1.525  0.020  1.525
 AIP  C12  H12   single    0.970  0.020  1.090
 AIP  C13  H131  single    0.970  0.020  1.090
 AIP  C13  H132  single    0.970  0.020  1.090
 AIP  C13  H133  single    0.970  0.020  1.090
 AIP  C14  H141  single    0.970  0.020  1.090
 AIP  C14  H142  single    0.970  0.020  1.090
 AIP  C14  H143  single    0.970  0.020  1.090
 AIP  N1   HN1   single    0.860  0.020  1.020
 AIP  N8   HN8   single    0.890  0.020  1.040
 AIP  N10  HN0   single    0.890  0.020  1.040
 AIP  N9   HN91  single    0.890  0.020  1.040
 AIP  N9   HN92  single    0.890  0.020  1.040
 AIP  C8   C9    single    1.521  0.020  1.521
 AIP  C8   N1    single    1.451  0.020  1.451
 AIP  C8   H8    single    0.970  0.020  1.090
 AIP  C7   C8    single    1.528  0.020  1.528
 AIP  C7   H71   single    0.970  0.020  1.090
 AIP  C7   H72   single    0.970  0.020  1.090
 AIP  C6   C7    single    1.522  0.020  1.522
 AIP  C6   H61   single    0.970  0.020  1.090
 AIP  C6   H62   single    0.970  0.020  1.090
 AIP  C5   C6    single    1.521  0.020  1.521
 AIP  C5   N8    single    1.445  0.020  1.445
 AIP  C5   H51   single    0.970  0.020  1.090
 AIP  C5   H52   single    0.970  0.020  1.090
 AIP  C4   N8    single    1.369  0.020  1.369
 AIP  C4   N9    single    1.381  0.020  1.381
 AIP  C4   N10   double    1.282  0.020  1.282
 AIP  C9   O1    single    1.408  0.020  1.408
 AIP  C9   H9    single    0.970  0.020  1.090
 AIP  O1   H45   single    0.850  0.020  0.980
 AIP  C9   H46   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
 AIP  H27   C27  C26   119.39  3.000
 AIP  C26   C27  C28   121.10  3.000
 AIP  H27   C27  C28   119.50  3.000
 AIP  H28   C28  C29   120.04  3.000
 AIP  H28   C28  C27   119.88  3.000
 AIP  C29   C28  C27   120.07  3.000
 AIP  H29   C29  C30   120.36  3.000
 AIP  H29   C29  C28   120.18  3.000
 AIP  C30   C29  C28   119.46  3.000
 AIP  H30   C30  C31   119.74  3.000
 AIP  H30   C30  C29   120.15  3.000
 AIP  C31   C30  C29   120.11  3.000
 AIP  H31   C31  C26   119.48  3.000
 AIP  C26   C31  C30   121.02  3.000
 AIP  H31   C31  C30   119.51  3.000
 AIP  C25   C26  C31   120.58  3.000
 AIP  C25   C26  C27   121.18  3.000
 AIP  C31   C26  C27   118.23  3.000
 AIP  H252  C25  H251  106.82  3.000
 AIP  H252  C25  C23   109.45  3.000
 AIP  H251  C25  C23   107.92  3.000
 AIP  C23   C25  C26   112.72  3.000
 AIP  H252  C25  C26   109.61  3.000
 AIP  H251  C25  C26   110.14  3.000
 AIP  H23   C23  N7    107.22  3.000
 AIP  H23   C23  C24   107.30  3.000
 AIP  N7    C23  C24   113.56  3.000
 AIP  H23   C23  C25   107.56  3.000
 AIP  N7    C23  C25   109.52  3.000
 AIP  C24   C23  C25   111.39  3.000
 AIP  O6    C24  O5    127.32  3.000
 AIP  O6    C24  C23   115.15  3.000
 AIP  O5    C24  C23   117.52  3.000
 AIP  HN7   N7   C22   118.21  3.000
 AIP  C22   N7   C23   123.01  3.000
 AIP  HN7   N7   C23   116.53  3.000
 AIP  N6    C22  O4    122.26  3.000
 AIP  O4    C22  N7    123.43  3.000
 AIP  N6    C22  N7    114.30  3.000
 AIP  HN6   N6   C17   115.06  3.000
 AIP  C17   N6   C22   120.86  3.000
 AIP  HN6   N6   C22   117.57  3.000
 AIP  H17   C17  C18   108.68  3.000
 AIP  H17   C17  C16   109.73  3.000
 AIP  C18   C17  C16   108.79  3.000
 AIP  C16   C17  N6    109.34  3.000
 AIP  H17   C17  N6    107.49  3.000
 AIP  C18   C17  N6    112.78  3.000
 AIP  N2    C16  O3    124.23  3.000
 AIP  O3    C16  C17   121.57  3.000
 AIP  N2    C16  C17   114.13  3.000
 AIP  H182  C18  H181  106.65  3.000
 AIP  H182  C18  C19   109.88  3.000
 AIP  H181  C18  C19   109.55  3.000
 AIP  H182  C18  C17   109.22  3.000
 AIP  H181  C18  C17   108.65  3.000
 AIP  C19   C18  C17   112.70  3.000
 AIP  H192  C19  H191  106.88  3.000
 AIP  H192  C19  C20   109.33  3.000
 AIP  H191  C19  C20   108.75  3.000
 AIP  H192  C19  C18   109.81  3.000
 AIP  H191  C19  C18   109.63  3.000
 AIP  C20   C19  C18   112.29  3.000
 AIP  H202  C20  H201  106.54  3.000
 AIP  H202  C20  N3    111.98  3.000
 AIP  H201  C20  N3    108.60  3.000
 AIP  H202  C20  C19   109.95  3.000
 AIP  H201  C20  C19   110.23  3.000
 AIP  N3    C20  C19   109.48  3.000
 AIP  HN3   N3   C21   116.34  3.000
 AIP  C21   N3   C20   120.90  3.000
 AIP  HN3   N3   C20   114.79  3.000
 AIP  N5    C21  N4    125.27  3.000
 AIP  N5    C21  N3    120.60  3.000
 AIP  N4    C21  N3    113.97  3.000
 AIP  HN42  N4   HN41  112.88  3.000
 AIP  HN42  N4   C21   116.20  3.000
 AIP  HN41  N4   C21   118.27  3.000
 AIP  HN5   N5   C21   110.45  3.000
 AIP  HN2   N2   C11   117.03  3.000
 AIP  C11   N2   C16   124.52  3.000
 AIP  HN2   N2   C16   118.16  3.000
 AIP  H11   C11  C12   107.95  3.000
 AIP  H11   C11  C10   108.51  3.000
 AIP  C12   C11  C10   111.16  3.000
 AIP  C10   C11  N2    108.83  3.000
 AIP  H11   C11  N2    107.72  3.000
 AIP  C12   C11  N2    112.53  3.000
 AIP  N1    C10  O2    124.08  3.000
 AIP  O2    C10  C11   121.67  3.000
 AIP  N1    C10  C11   114.24  3.000
 AIP  H12   C12  C14   108.01  3.000
 AIP  H12   C12  C13   107.55  3.000
 AIP  C14   C12  C13   111.21  3.000
 AIP  H12   C12  C11   106.74  3.000
 AIP  C14   C12  C11   112.38  3.000
 AIP  C13   C12  C11   110.70  3.000
 AIP  H133  C13  H132  107.84  3.000
 AIP  H133  C13  H131  108.06  3.000
 AIP  H132  C13  H131  107.43  3.000
 AIP  H133  C13  C12   111.64  3.000
 AIP  H132  C13  C12   110.23  3.000
 AIP  H131  C13  C12   111.47  3.000
 AIP  H143  C14  H142  107.22  3.000
 AIP  H143  C14  H141  108.07  3.000
 AIP  H142  C14  H141  107.24  3.000
 AIP  H143  C14  C12   111.57  3.000
 AIP  H142  C14  C12   110.13  3.000
 AIP  H141  C14  C12   112.38  3.000
 AIP  H45   O1   C9    108.40  3.000
 AIP  HN1   N1   C8    116.88  3.000
 AIP  C8    N1   C10   124.64  3.000
 AIP  HN1   N1   C10   118.42  3.000
 AIP  HN8   N8   C4    115.46  3.000
 AIP  C4    N8   C5    120.49  3.000
 AIP  HN8   N8   C5    114.92  3.000
 AIP  HN0   N10  C4    110.56  3.000
 AIP  HN92  N9   HN91  111.57  3.000
 AIP  HN92  N9   C4    115.00  3.000
 AIP  HN91  N9   C4    116.00  3.000
 AIP  H8    C8   C9    106.87  3.000
 AIP  H8    C8   C7    108.44  3.000
 AIP  C9    C8   C7    112.88  3.000
 AIP  C7    C8   N1    110.78  3.000
 AIP  H8    C8   N1    107.08  3.000
 AIP  C9    C8   N1    110.53  3.000
 AIP  H72   C7   H71   106.38  3.000
 AIP  H72   C7   C6    109.53  3.000
 AIP  H71   C7   C6    109.99  3.000
 AIP  C6    C7   C8    112.93  3.000
 AIP  H72   C7   C8    107.71  3.000
 AIP  H71   C7   C8    110.06  3.000
 AIP  H62   C6   H61   106.75  3.000
 AIP  H62   C6   C5    109.23  3.000
 AIP  H61   C6   C5    109.42  3.000
 AIP  C5    C6   C7    111.82  3.000
 AIP  H62   C6   C7    109.63  3.000
 AIP  H61   C6   C7    109.86  3.000
 AIP  H52   C5   H51   106.47  3.000
 AIP  H52   C5   C6    109.65  3.000
 AIP  H51   C5   C6    109.87  3.000
 AIP  H52   C5   N8    111.68  3.000
 AIP  H51   C5   N8    108.83  3.000
 AIP  C6    C5   N8    110.26  3.000
 AIP  N9    C4   N10   126.03  3.000
 AIP  N10   C4   N8    120.58  3.000
 AIP  N9    C4   N8    113.37  3.000
 AIP  H46   C9   H9    107.08  3.000
 AIP  H46   C9   C8    108.62  3.000
 AIP  H9    C9   C8    108.40  3.000
 AIP  H46   C9   O1    111.64  3.000
 AIP  H9    C9   O1    111.97  3.000
 AIP  C8    C9   O1    109.02  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
 AIP  CONST_01  C30   C29  C28  C27     0.00   0.0  0
 AIP  CONST_02  C30   C31  C26  C27     0.00   0.0  0
 AIP  CONST_03  C31   C26  C27  C28     0.00   0.0  0
 AIP  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 AIP  CONST_05  C26   C27  C28  C29     0.00   0.0  0
 AIP  CONST_06  C26   C31  C30  C29     0.00   0.0  0
 AIP  CONST_07  C25   C26  C27  C28   180.00   0.0  0
 AIP  CONST_08  C25   C26  C31  C30   180.00   0.0  0
 AIP  CONST_09  H29   C29  C28  C27   180.00   0.0  0
 AIP  CONST_10  H31   C31  C26  C27   180.00   0.0  0
 AIP  CONST_11  H30   C30  C29  C28   180.00   0.0  0
 AIP  CONST_12  H27   C27  C28  C29   180.00   0.0  0
 AIP  CONST_13  H28   C28  C29  C30   180.00   0.0  0
 AIP  CONST_14  O4    C22  N7   C23     0.00   0.0  0
 AIP  CONST_16  C11   N2   C16  C17   180.00   0.0  0
 AIP  CONST_17  C11   N2   C16  O3      0.00   0.0  0
 AIP  CONST_18  C8    N1   C10  C11   180.00   0.0  0
 AIP  CONST_19  C8    N1   C10  O2      0.00   0.0  0
 AIP  CONST_20  N6    C22  N7   C23   180.00   0.0  0
 AIP  CONST_22  N4    C21  N3   C20   180.00   0.0  0
 AIP  CONST_23  N5    C21  N3   C20     0.00   0.0  0
 AIP  CONST_24  C5    N8   C4   N10     0.00   0.0  0
 AIP  CONST_25  C5    N8   C4   N9    180.00   0.0  0
 AIP  CONST_26  HN6   N6   C22  O4    180.00   0.0  0
 AIP  CONST_27  HN7   N7   C22  O4    180.00   0.0  0
 AIP  CONST_28  HN2   N2   C16  C17     0.00   0.0  0
 AIP  CONST_29  HN1   N1   C10  C11     0.00   0.0  0
 AIP  CONST_32  HN5   N5   C21  N3    180.00   0.0  0
 AIP  CONST_36  HN0   N10  C4   N8    180.00   0.0  0
 AIP  Var_01    C23   C25  C26  C27    95.51  30.0  2
 AIP  Var_02    C20   C19  C18  C17   178.16  30.0  3
 AIP  Var_03    N3    C20  C19  C18  -177.96  30.0  3
 AIP  Var_04    C21   N3   C20  C19   173.96  30.0  3
 AIP  Var_05    C7    C6   C5   N8    179.93  30.0  3
 AIP  Var_06    C5    C6   C7   C8   -178.06  30.0  2
 AIP  Var_07    C4    N8   C5   C6   -178.66  30.0  3
 AIP  Var_08    H131  C13  C12  C11    67.22  30.0  3
 AIP  Var_09    H141  C14  C12  C11    61.98  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AIP  chir_01  C23  C24  C25  N7   positiv
 AIP  chir_02  C17  N6   C18  C16  positiv
 AIP  chir_03  C11  N2   C10  C12  positiv
 AIP  chir_04  C8   N1   C9   C7   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
 AIP  plan-1  C27   0.020
 AIP  plan-1  C28   0.020
 AIP  plan-1  C29   0.020
 AIP  plan-1  C30   0.020
 AIP  plan-1  C31   0.020
 AIP  plan-1  C26   0.020
 AIP  plan-1  C25   0.020
 AIP  plan-1  H27   0.020
 AIP  plan-1  H28   0.020
 AIP  plan-1  H29   0.020
 AIP  plan-1  H30   0.020
 AIP  plan-1  H31   0.020
 AIP  plan-2  C20   0.020
 AIP  plan-2  N3    0.020
 AIP  plan-2  C21   0.020
 AIP  plan-2  N4    0.020
 AIP  plan-2  N5    0.020
 AIP  plan-2  HN3   0.020
 AIP  plan-2  HN41  0.020
 AIP  plan-2  HN42  0.020
 AIP  plan-2  HN5   0.020
 AIP  plan-3  N8    0.020
 AIP  plan-3  N10   0.020
 AIP  plan-3  N9    0.020
 AIP  plan-3  C5    0.020
 AIP  plan-3  C4    0.020
 AIP  plan-3  HN8   0.020
 AIP  plan-3  HN0   0.020
 AIP  plan-3  HN91  0.020
 AIP  plan-3  HN92  0.020
 AIP  plan-4  C23   0.020
 AIP  plan-4  C24   0.020
 AIP  plan-4  O5    0.020
 AIP  plan-4  O6    0.020
 AIP  plan-5  C23   0.020
 AIP  plan-5  N7    0.020
 AIP  plan-5  C22   0.020
 AIP  plan-5  O4    0.020
 AIP  plan-5  N6    0.020
 AIP  plan-5  C17   0.020
 AIP  plan-5  HN7   0.020
 AIP  plan-5  HN6   0.020
 AIP  plan-6  C17   0.020
 AIP  plan-6  C16   0.020
 AIP  plan-6  O3    0.020
 AIP  plan-6  N2    0.020
 AIP  plan-6  C11   0.020
 AIP  plan-6  HN2   0.020
 AIP  plan-7  C11   0.020
 AIP  plan-7  C10   0.020
 AIP  plan-7  O2    0.020
 AIP  plan-7  N1    0.020
 AIP  plan-7  C8    0.020
 AIP  plan-7  HN1   0.020

