# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 09:47:20 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8
#
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
 IXP  IXP  '(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate'  ligand  116  66  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IXP
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
 IXP  CCG  C   CH3   0  -0.437   -7.8402   2.0652   2.6015
 IXP  OCF  O   O2    0  -0.462   -9.1332   1.6745   3.0170
 IXP  CBD  C   CR6   0   0.350   -9.9286   1.0521   2.1292
 IXP  CBE  C   CR16  0  -0.471   -9.5705   0.7844   0.8101
 IXP  CBC  C   CR6   0   0.164  -11.1835   0.6670   2.6048
 IXP  OCJ  O   O2    0  -0.481  -11.5243   0.9030   3.8989
 IXP  CCK  C   CH3   0  -0.407  -12.1752   2.1487   4.1128
 IXP  CBB  C   CR6   0   0.347  -12.0811   0.0302   1.7439
 IXP  OCH  O   O2    0  -0.463  -13.2700  -0.2932   2.2811
 IXP  CCI  C   CH3   0  -0.439  -14.1999  -0.9945   1.4801
 IXP  CBA  C   CR16  0  -0.465  -11.7180  -0.2328   0.4249
 IXP  CAZ  C   CR6   0   0.180  -10.4620   0.1378  -0.0389
 IXP  CAL  C   CH1   0  -0.386  -10.0856  -0.1805  -1.4747
 IXP  CAK  C   CH1   0  -0.467   -9.4211  -1.5388  -1.6478
 IXP  CAJ  C   CH1   0  -0.353   -8.0386  -1.5758  -1.0329
 IXP  CAV  C   CH2   0  -0.144   -7.7926  -3.0764  -0.9675
 IXP  OAW  O   O2    0  -0.447   -9.1018  -3.6234  -0.7052
 IXP  CAX  C   C     0   0.620  -10.0637  -2.7805  -1.0901
 IXP  OAY  O   O     0  -0.418  -11.2254  -3.0672  -1.0167
 IXP  CAM  C   CR6   0   0.107   -9.1379   0.8502  -2.0580
 IXP  CAO  C   CR16  0  -0.377   -9.6985   2.0859  -2.4286
 IXP  CAP  C   CR56  0   0.312   -8.8675   3.0402  -2.9434
 IXP  OAS  O   O     0  -0.484   -9.1670   4.2811  -3.3891
 IXP  CAT  C   CH2   0   0.067   -7.9252   4.9114  -3.6810
 IXP  OAU  O   O     0  -0.486   -6.9310   3.8949  -3.6658
 IXP  CAQ  C   CR56  0   0.311   -7.5100   2.8052  -3.1086
 IXP  CAR  C   CR16  0  -0.375   -6.9383   1.6153  -2.7575
 IXP  CAN  C   CR6   0   0.016   -7.7716   0.6182  -2.2109
 IXP  CAI  C   CH1   0  -0.003   -7.1128  -0.7022  -1.8483
 IXP  OAF  O   O2    0  -0.469   -5.9304  -0.3735  -1.1046
 IXP  CAE  C   C     0   0.627   -4.9136  -1.2325  -1.0882
 IXP  OAH  O   O     0  -0.443   -4.9311  -2.2984  -1.6492
 IXP  CAD  C   CH2   0  -0.584   -3.7652  -0.6920  -0.2826
 IXP  CAC  C   CH2   0  -0.586   -2.5911  -1.6523  -0.2274
 IXP  CAB  C   C     0   0.570   -1.4902  -1.1544   0.6870
 IXP  OAG  O   O     0  -0.505   -1.7224  -0.4988   1.6947
 IXP  NAA  N   NH1   0  -0.646   -0.2504  -1.5137   0.3243
 IXP  CCE  C   CH2   0  -0.237    0.9224  -1.2664   1.1372
 IXP  CBF  C   CH2   0  -0.476    2.1903  -1.4642   0.3227
 IXP  CCD  C   CH2   0  -0.431    3.4412  -1.2661   1.1667
 IXP  CCC  C   CH2   0  -0.280    4.7126  -1.4933   0.3575
 IXP  NCB  N   NH1   0  -0.623    5.9161  -1.3379   1.1435
 IXP  CBY  C   C     0   0.541    6.5524  -0.1685   1.3085
 IXP  OCA  O   O     0  -0.489    6.2164   0.8685   0.7564
 IXP  CBX  C   CH2   0  -0.708    7.7708  -0.2144   2.2185
 IXP  CBO  C   CR5   0  -0.019    9.0137   0.0362   1.4330
 IXP  CBN  C   CR5   0   0.317    9.6051   1.2335   1.1838
 IXP  CCL  C   CH3   0  -0.723    9.2019   2.5729   1.6845
 IXP  CBK  C   CR56  0   0.108    9.7738  -0.9800   0.7595
 IXP  CBL  C   CR16  0  -0.482    9.5848  -2.3515   0.6369
 IXP  CBG  C   CR6   0   0.398   10.4774  -3.0865  -0.1337
 IXP  OCM  O   O2    0  -0.478   10.2455  -4.4145  -0.2106
 IXP  CCN  C   CH3   0  -0.436   11.0969  -5.2075  -1.0115
 IXP  CBH  C   CR16  0  -0.405   11.5343  -2.4418  -0.7909
 IXP  CBI  C   CR16  0  -0.243   11.7250  -1.0721  -0.6724
 IXP  CBJ  C   CR56  0   0.309   10.8547  -0.3485   0.1274
 IXP  NBM  N   NR5   0  -0.678   10.7529   1.0208   0.4070
 IXP  CBP  C   C     0   0.525   11.5633   2.0259  -0.1090
 IXP  OBW  O   O     0  -0.394   11.1229   3.1153  -0.3933
 IXP  CBQ  C   CR6   0  -0.091   13.0057   1.7111  -0.2486
 IXP  CBR  C   CR16  0  -0.257   13.7062   2.2185  -1.3389
 IXP  CBS  C   CR16  0  -0.202   15.0652   1.9883  -1.4667
 IXP  CBT  C   CR6   0  -0.034   15.7230   1.2741  -0.4754
 IXP  CBU  C   CR16  0  -0.194   15.0474   0.7853   0.6333
 IXP  CBV  C   CR16  0  -0.249   13.6835   0.9983   0.7373
 IXP  CL   CL  CL    0  -0.109   17.4213   0.9916  -0.6229
 IXP  H1   H   HCH3  0   0.265   -7.3722   2.5454   3.4570
 IXP  H2   H   HCH3  0   0.223   -7.2302   1.2074   2.3057
 IXP  H3   H   HCH3  0   0.227   -7.8728   2.7775   1.7731
 IXP  H4   H   HCR6  0   0.266   -8.6070   1.0962   0.4310
 IXP  H5   H   HCH3  0   0.236  -12.3974   2.2166   5.1764
 IXP  H6   H   HCH3  0   0.221  -11.5372   2.9912   3.8348
 IXP  H7   H   HCH3  0   0.221  -13.1121   2.2173   3.5549
 IXP  H8   H   HCH3  0   0.228  -13.8019  -1.9538   1.1391
 IXP  H9   H   HCH3  0   0.262  -15.0694  -1.1780   2.1064
 IXP  H10  H   HCH3  0   0.229  -14.5122  -0.4126   0.6096
 IXP  H11  H   HCR6  0   0.274  -12.4026  -0.7279  -0.2492
 IXP  H12  H   HCH1  0   0.290  -11.0017  -0.1699  -2.0713
 IXP  H13  H   HCH1  0   0.326   -9.3350  -1.7237  -2.7300
 IXP  H14  H   HCH1  0   0.296   -8.0936  -1.1819  -0.0125
 IXP  H15  H   HCH2  0   0.250   -7.4283  -3.4778  -1.9149
 IXP  H16  H   HCH2  0   0.266   -7.1345  -3.3937  -0.1627
 IXP  H17  H   HCR6  0   0.270  -10.7594   2.2641  -2.3062
 IXP  H18  H   HCH2  0   0.248   -7.9679   5.3710  -4.6683
 IXP  H19  H   HCH2  0   0.237   -7.7021   5.6622  -2.9160
 IXP  H20  H   HCR6  0   0.269   -5.8795   1.4469  -2.9024
 IXP  H21  H   HCH1  0   0.274   -6.8277  -1.2195  -2.7713
 IXP  H22  H   HCH2  0   0.288   -3.4648   0.2668  -0.7145
 IXP  H23  H   HCH2  0   0.287   -4.1289  -0.4644   0.7221
 IXP  H24  H   HCH2  0   0.283   -2.9156  -2.6209   0.1638
 IXP  H25  H   HCH2  0   0.266   -2.2005  -1.8421  -1.2284
 IXP  H26  H   HNH1  0   0.399   -0.1398  -2.1032  -0.4853
 IXP  H27  H   HCH2  0   0.238    0.8829  -0.2461   1.5223
 IXP  H28  H   HCH2  0   0.230    0.9317  -1.9346   2.0052
 IXP  H29  H   HCH2  0   0.231    2.1958  -2.4720  -0.1063
 IXP  H30  H   HCH2  0   0.236    2.1937  -0.7649  -0.5189
 IXP  H31  H   HCH2  0   0.231    3.4544  -0.2547   1.5824
 IXP  H32  H   HCH2  0   0.227    3.4280  -1.9567   2.0153
 IXP  H33  H   HCH2  0   0.248    4.7151  -2.5021  -0.0584
 IXP  H34  H   HCH2  0   0.242    4.7520  -0.8023  -0.4854
 IXP  H35  H   HNH1  0   0.401    6.2284  -2.1334   1.6755
 IXP  H36  H   HCH2  0   0.292    7.6337   0.5515   2.9840
 IXP  H37  H   HCH2  0   0.274    7.8432  -1.1695   2.7438
 IXP  H38  H   HCH3  0   0.252   10.0399   3.1200   2.1151
 IXP  H39  H   HCH3  0   0.261    8.7696   3.1906   0.8985
 IXP  H40  H   HCH3  0   0.254    8.4499   2.4535   2.4608
 IXP  H41  H   HCR6  0   0.244    8.7515  -2.8496   1.1179
 IXP  H42  H   HCH3  0   0.227   11.0837  -4.8946  -2.0590
 IXP  H43  H   HCH3  0   0.226   12.1299  -5.1919  -0.6534
 IXP  H44  H   HCH3  0   0.259   10.7220  -6.2261  -0.9470
 IXP  H45  H   HCR6  0   0.280   12.2239  -2.9954  -1.4126
 IXP  H46  H   HCR6  0   0.273   12.5391  -0.6149  -1.2144
 IXP  H47  H   HCR6  0   0.280   13.1887   2.7783  -2.1067
 IXP  H48  H   HCR6  0   0.290   15.6044   2.3650  -2.3246
 IXP  H49  H   HCR6  0   0.291   15.5751   0.2441   1.4062
 IXP  H50  H   HCR6  0   0.287   13.1570   0.6134   1.6006

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
 IXP  CL   CBT  single    1.728  0.020  1.728
 IXP  CBT  CBU  aromatic  1.387  0.020  1.387
 IXP  CBT  CBS  aromatic  1.388  0.020  1.388
 IXP  CBU  CBV  aromatic  1.384  0.020  1.384
 IXP  CBS  CBR  aromatic  1.384  0.020  1.384
 IXP  CBV  CBQ  aromatic  1.393  0.020  1.393
 IXP  CBR  CBQ  aromatic  1.392  0.020  1.392
 IXP  CAT  OAS  single    1.423  0.020  1.423
 IXP  CAT  OAU  single    1.422  0.020  1.422
 IXP  CBQ  CBP  single    1.483  0.020  1.483
 IXP  OAS  CAP  single    1.352  0.020  1.352
 IXP  OAU  CAQ  single    1.354  0.020  1.354
 IXP  CBP  OBW  double    1.209  0.020  1.209
 IXP  CBP  NBM  single    1.390  0.020  1.390
 IXP  CAP  CAQ  aromatic  1.388  0.020  1.388
 IXP  CAP  CAO  aromatic  1.366  0.020  1.366
 IXP  CAQ  CAR  aromatic  1.366  0.020  1.366
 IXP  CBI  CBH  aromatic  1.388  0.020  1.388
 IXP  CBI  CBJ  aromatic  1.386  0.020  1.386
 IXP  CBH  CBG  aromatic  1.402  0.020  1.402
 IXP  NBM  CBJ  aromatic  1.401  0.020  1.401
 IXP  NBM  CBN  aromatic  1.402  0.020  1.402
 IXP  CAO  CAM  aromatic  1.407  0.020  1.407
 IXP  CBJ  CBK  aromatic  1.402  0.020  1.402
 IXP  CAR  CAN  aromatic  1.410  0.020  1.410
 IXP  CBN  CCL  single    1.486  0.020  1.486
 IXP  CBN  CBO  aromatic  1.358  0.020  1.358
 IXP  CBG  OCM  single    1.350  0.020  1.350
 IXP  CBG  CBL  aromatic  1.389  0.020  1.389
 IXP  CBK  CBO  aromatic  1.437  0.020  1.437
 IXP  CBK  CBL  aromatic  1.390  0.020  1.390
 IXP  CAM  CAN  aromatic  1.394  0.020  1.394
 IXP  CAM  CAL  single    1.517  0.020  1.517
 IXP  OCM  CCN  single    1.412  0.020  1.412
 IXP  CAN  CAI  single    1.520  0.020  1.520
 IXP  OCA  CBY  double    1.222  0.020  1.222
 IXP  CBO  CBX  single    1.492  0.020  1.492
 IXP  OAG  CAB  double    1.224  0.020  1.224
 IXP  CCC  NCB  single    1.446  0.020  1.446
 IXP  CCC  CCD  single    1.524  0.020  1.524
 IXP  CBY  NCB  single    1.342  0.020  1.342
 IXP  CBY  CBX  single    1.521  0.020  1.521
 IXP  CAL  CAZ  single    1.518  0.020  1.518
 IXP  CAL  CAK  single    1.522  0.020  1.522
 IXP  CAI  OAF  single    1.435  0.020  1.435
 IXP  CAI  CAJ  single    1.512  0.020  1.512
 IXP  CCD  CBF  single    1.522  0.020  1.522
 IXP  CCE  NAA  single    1.448  0.020  1.448
 IXP  CCE  CBF  single    1.520  0.020  1.520
 IXP  CAD  CAE  single    1.503  0.020  1.503
 IXP  CAD  CAC  single    1.518  0.020  1.518
 IXP  CAB  NAA  single    1.341  0.020  1.341
 IXP  CAB  CAC  single    1.515  0.020  1.515
 IXP  OAF  CAE  single    1.331  0.020  1.331
 IXP  CAZ  CBA  aromatic  1.389  0.020  1.389
 IXP  CAZ  CBE  aromatic  1.391  0.020  1.391
 IXP  CAK  CAJ  single    1.513  0.020  1.513
 IXP  CAK  CAX  single    1.505  0.020  1.505
 IXP  CBA  CBB  aromatic  1.393  0.020  1.393
 IXP  CBE  CBD  aromatic  1.393  0.020  1.393
 IXP  CAE  OAH  double    1.205  0.020  1.205
 IXP  CAJ  CAV  single    1.522  0.020  1.522
 IXP  CBB  OCH  single    1.344  0.020  1.344
 IXP  CBB  CBC  aromatic  1.397  0.020  1.397
 IXP  OCH  CCI  single    1.414  0.020  1.414
 IXP  CAX  OAY  double    1.199  0.020  1.199
 IXP  CAX  OAW  single    1.336  0.020  1.336
 IXP  CBD  CBC  aromatic  1.396  0.020  1.396
 IXP  CBD  OCF  single    1.345  0.020  1.345
 IXP  CCG  OCF  single    1.413  0.020  1.413
 IXP  CBC  OCJ  single    1.359  0.020  1.359
 IXP  CAV  OAW  single    1.443  0.020  1.443
 IXP  OCJ  CCK  single    1.422  0.020  1.422
 IXP  CCG  H1   single    0.970  0.020  1.090
 IXP  CCG  H2   single    0.970  0.020  1.090
 IXP  CCG  H3   single    0.970  0.020  1.090
 IXP  CBE  H4   single    0.930  0.020  1.080
 IXP  CCK  H5   single    0.970  0.020  1.090
 IXP  CCK  H6   single    0.970  0.020  1.090
 IXP  CCK  H7   single    0.970  0.020  1.090
 IXP  CCI  H8   single    0.970  0.020  1.090
 IXP  CCI  H9   single    0.970  0.020  1.090
 IXP  CCI  H10  single    0.970  0.020  1.090
 IXP  CBA  H11  single    0.930  0.020  1.080
 IXP  CAL  H12  single    0.970  0.020  1.090
 IXP  CAK  H13  single    0.970  0.020  1.090
 IXP  CAJ  H14  single    0.970  0.020  1.090
 IXP  CAV  H15  single    0.970  0.020  1.090
 IXP  CAV  H16  single    0.970  0.020  1.090
 IXP  CAO  H17  single    0.930  0.020  1.080
 IXP  CAT  H18  single    0.970  0.020  1.090
 IXP  CAT  H19  single    0.970  0.020  1.090
 IXP  CAR  H20  single    0.930  0.020  1.080
 IXP  CAI  H21  single    0.970  0.020  1.090
 IXP  CAD  H22  single    0.970  0.020  1.090
 IXP  CAD  H23  single    0.970  0.020  1.090
 IXP  CAC  H24  single    0.970  0.020  1.090
 IXP  CAC  H25  single    0.970  0.020  1.090
 IXP  NAA  H26  single    0.860  0.020  1.020
 IXP  CCE  H27  single    0.970  0.020  1.090
 IXP  CCE  H28  single    0.970  0.020  1.090
 IXP  CBF  H29  single    0.970  0.020  1.090
 IXP  CBF  H30  single    0.970  0.020  1.090
 IXP  CCD  H31  single    0.970  0.020  1.090
 IXP  CCD  H32  single    0.970  0.020  1.090
 IXP  CCC  H33  single    0.970  0.020  1.090
 IXP  CCC  H34  single    0.970  0.020  1.090
 IXP  NCB  H35  single    0.860  0.020  1.020
 IXP  CBX  H36  single    0.970  0.020  1.090
 IXP  CBX  H37  single    0.970  0.020  1.090
 IXP  CCL  H38  single    0.970  0.020  1.090
 IXP  CCL  H39  single    0.970  0.020  1.090
 IXP  CCL  H40  single    0.970  0.020  1.090
 IXP  CBL  H41  single    0.930  0.020  1.080
 IXP  CCN  H42  single    0.970  0.020  1.090
 IXP  CCN  H43  single    0.970  0.020  1.090
 IXP  CCN  H44  single    0.970  0.020  1.090
 IXP  CBH  H45  single    0.930  0.020  1.080
 IXP  CBI  H46  single    0.930  0.020  1.080
 IXP  CBR  H47  single    0.930  0.020  1.080
 IXP  CBS  H48  single    0.930  0.020  1.080
 IXP  CBU  H49  single    0.930  0.020  1.080
 IXP  CBV  H50  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
 IXP  H3   CCG  H2   108.84  3.000
 IXP  H3   CCG  H1   108.75  3.000
 IXP  H2   CCG  H1   108.62  3.000
 IXP  H3   CCG  OCF  112.07  3.000
 IXP  H2   CCG  OCF  111.90  3.000
 IXP  H1   CCG  OCF  106.54  3.000
 IXP  CBD  OCF  CCG  118.36  3.000
 IXP  CBC  CBD  CBE  120.05  3.000
 IXP  CBC  CBD  OCF  115.74  3.000
 IXP  CBE  CBD  OCF  124.21  3.000
 IXP  H4   CBE  CAZ  119.42  3.000
 IXP  H4   CBE  CBD  120.38  3.000
 IXP  CAZ  CBE  CBD  120.19  3.000
 IXP  CBB  CBC  OCJ  120.32  3.000
 IXP  OCJ  CBC  CBD  120.13  3.000
 IXP  CBB  CBC  CBD  119.55  3.000
 IXP  CCK  OCJ  CBC  114.23  3.000
 IXP  H7   CCK  H6   108.80  3.000
 IXP  H7   CCK  H5   108.66  3.000
 IXP  H6   CCK  H5   108.64  3.000
 IXP  H7   CCK  OCJ  111.76  3.000
 IXP  H6   CCK  OCJ  111.71  3.000
 IXP  H5   CCK  OCJ  107.16  3.000
 IXP  CBA  CBB  OCH  124.29  3.000
 IXP  OCH  CBB  CBC  115.57  3.000
 IXP  CBA  CBB  CBC  120.13  3.000
 IXP  CCI  OCH  CBB  118.35  3.000
 IXP  H10  CCI  H9   108.68  3.000
 IXP  H10  CCI  H8   108.84  3.000
 IXP  H9   CCI  H8   108.83  3.000
 IXP  H10  CCI  OCH  112.03  3.000
 IXP  H9   CCI  OCH  106.47  3.000
 IXP  H8   CCI  OCH  111.88  3.000
 IXP  H11  CBA  CAZ  119.12  3.000
 IXP  H11  CBA  CBB  120.79  3.000
 IXP  CAZ  CBA  CBB  120.09  3.000
 IXP  CAL  CAZ  CBA  118.95  3.000
 IXP  CBA  CAZ  CBE  119.98  3.000
 IXP  CAL  CAZ  CBE  121.07  3.000
 IXP  H12  CAL  CAM  107.88  3.000
 IXP  H12  CAL  CAK  108.20  3.000
 IXP  CAM  CAL  CAK  106.85  3.000
 IXP  H12  CAL  CAZ  107.84  3.000
 IXP  CAK  CAL  CAZ  113.76  3.000
 IXP  CAM  CAL  CAZ  112.10  3.000
 IXP  H13  CAK  CAX  105.01  3.000
 IXP  H13  CAK  CAJ  108.89  3.000
 IXP  CAX  CAK  CAJ  102.66  3.000
 IXP  H13  CAK  CAL  107.20  3.000
 IXP  CAX  CAK  CAL  120.51  3.000
 IXP  CAJ  CAK  CAL  111.99  3.000
 IXP  H14  CAJ  CAI  109.00  3.000
 IXP  H14  CAJ  CAV  108.82  3.000
 IXP  CAI  CAJ  CAV  119.60  3.000
 IXP  H14  CAJ  CAK  108.90  3.000
 IXP  CAV  CAJ  CAK  100.91  3.000
 IXP  CAI  CAJ  CAK  109.03  3.000
 IXP  H16  CAV  H15  109.46  3.000
 IXP  H16  CAV  OAW  107.70  3.000
 IXP  H15  CAV  OAW  108.73  3.000
 IXP  H16  CAV  CAJ  114.68  3.000
 IXP  H15  CAV  CAJ  112.28  3.000
 IXP  OAW  CAV  CAJ  103.59  3.000
 IXP  CAX  OAW  CAV  111.21  3.000
 IXP  OAY  CAX  OAW  121.96  3.000
 IXP  OAW  CAX  CAK  108.66  3.000
 IXP  OAY  CAX  CAK  129.32  3.000
 IXP  CAN  CAM  CAO  120.52  3.000
 IXP  CAN  CAM  CAL  122.77  3.000
 IXP  CAO  CAM  CAL  116.70  3.000
 IXP  H17  CAO  CAP  121.58  3.000
 IXP  H17  CAO  CAM  120.35  3.000
 IXP  CAP  CAO  CAM  118.07  3.000
 IXP  CAQ  CAP  OAS  109.45  3.000
 IXP  CAQ  CAP  CAO  121.45  3.000
 IXP  OAS  CAP  CAO  129.09  3.000
 IXP  CAT  OAS  CAP  106.31  3.000
 IXP  H19  CAT  H18  110.59  3.000
 IXP  H19  CAT  OAU  109.90  3.000
 IXP  H18  CAT  OAU  109.79  3.000
 IXP  H19  CAT  OAS  109.77  3.000
 IXP  H18  CAT  OAS  109.78  3.000
 IXP  OAU  CAT  OAS  106.94  3.000
 IXP  CAQ  OAU  CAT  106.31  3.000
 IXP  CAR  CAQ  OAU  128.90  3.000
 IXP  CAR  CAQ  CAP  121.76  3.000
 IXP  OAU  CAQ  CAP  109.33  3.000
 IXP  H20  CAR  CAN  121.36  3.000
 IXP  H20  CAR  CAQ  120.71  3.000
 IXP  CAN  CAR  CAQ  117.93  3.000
 IXP  CAI  CAN  CAR  116.80  3.000
 IXP  CAI  CAN  CAM  122.91  3.000
 IXP  CAR  CAN  CAM  120.27  3.000
 IXP  H21  CAI  OAF  109.28  3.000
 IXP  H21  CAI  CAN  108.79  3.000
 IXP  OAF  CAI  CAN  106.37  3.000
 IXP  H21  CAI  CAJ  109.93  3.000
 IXP  OAF  CAI  CAJ  110.94  3.000
 IXP  CAN  CAI  CAJ  111.43  3.000
 IXP  CAE  OAF  CAI  119.21  3.000
 IXP  CAD  CAE  OAH  125.36  3.000
 IXP  OAH  CAE  OAF  123.65  3.000
 IXP  CAD  CAE  OAF  110.98  3.000
 IXP  H23  CAD  H22  105.79  3.000
 IXP  H23  CAD  CAC  110.85  3.000
 IXP  H22  CAD  CAC  110.89  3.000
 IXP  H23  CAD  CAE  108.27  3.000
 IXP  H22  CAD  CAE  108.26  3.000
 IXP  CAC  CAD  CAE  112.51  3.000
 IXP  H25  CAC  H24  106.27  3.000
 IXP  H25  CAC  CAB  110.53  3.000
 IXP  H24  CAC  CAB  106.90  3.000
 IXP  H25  CAC  CAD  110.71  3.000
 IXP  H24  CAC  CAD  110.11  3.000
 IXP  CAB  CAC  CAD  112.09  3.000
 IXP  NAA  CAB  OAG  122.78  3.000
 IXP  NAA  CAB  CAC  114.87  3.000
 IXP  OAG  CAB  CAC  122.33  3.000
 IXP  H26  NAA  CCE  117.52  3.000
 IXP  H26  NAA  CAB  118.40  3.000
 IXP  CCE  NAA  CAB  123.45  3.000
 IXP  H28  CCE  H27  106.92  3.000
 IXP  H28  CCE  CBF  109.76  3.000
 IXP  H27  CCE  CBF  109.93  3.000
 IXP  H28  CCE  NAA  110.33  3.000
 IXP  H27  CCE  NAA  109.18  3.000
 IXP  CBF  CCE  NAA  110.64  3.000
 IXP  H30  CBF  H29  106.66  3.000
 IXP  H30  CBF  CCD  109.93  3.000
 IXP  H29  CBF  CCD  109.44  3.000
 IXP  H30  CBF  CCE  109.36  3.000
 IXP  H29  CBF  CCE  109.50  3.000
 IXP  CCD  CBF  CCE  111.81  3.000
 IXP  H32  CCD  H31  106.80  3.000
 IXP  H32  CCD  CCC  109.13  3.000
 IXP  H31  CCD  CCC  109.25  3.000
 IXP  H32  CCD  CBF  109.76  3.000
 IXP  H31  CCD  CBF  109.94  3.000
 IXP  CCC  CCD  CBF  111.82  3.000
 IXP  H34  CCC  H33  106.92  3.000
 IXP  H34  CCC  NCB  108.79  3.000
 IXP  H33  CCC  NCB  107.74  3.000
 IXP  H34  CCC  CCD  110.24  3.000
 IXP  H33  CCC  CCD  110.00  3.000
 IXP  NCB  CCC  CCD  112.94  3.000
 IXP  H35  NCB  CBY  118.47  3.000
 IXP  H35  NCB  CCC  117.43  3.000
 IXP  CBY  NCB  CCC  123.74  3.000
 IXP  CBX  CBY  OCA  121.07  3.000
 IXP  CBX  CBY  NCB  115.29  3.000
 IXP  OCA  CBY  NCB  123.62  3.000
 IXP  H37  CBX  H36  106.53  3.000
 IXP  H37  CBX  CBO  110.18  3.000
 IXP  H36  CBX  CBO  110.87  3.000
 IXP  H37  CBX  CBY  111.53  3.000
 IXP  H36  CBX  CBY  107.32  3.000
 IXP  CBO  CBX  CBY  110.32  3.000
 IXP  CBK  CBO  CBN  107.89  3.000
 IXP  CBK  CBO  CBX  124.67  3.000
 IXP  CBN  CBO  CBX  127.41  3.000
 IXP  NBM  CBN  CCL  123.06  3.000
 IXP  CCL  CBN  CBO  127.93  3.000
 IXP  NBM  CBN  CBO  108.92  3.000
 IXP  H40  CCL  H39  107.63  3.000
 IXP  H40  CCL  H38  107.75  3.000
 IXP  H39  CCL  H38  107.81  3.000
 IXP  H40  CCL  CBN  109.22  3.000
 IXP  H39  CCL  CBN  112.08  3.000
 IXP  H38  CCL  CBN  112.16  3.000
 IXP  CBJ  CBK  CBL  120.62  3.000
 IXP  CBL  CBK  CBO  131.87  3.000
 IXP  CBJ  CBK  CBO  107.49  3.000
 IXP  H41  CBL  CBG  119.81  3.000
 IXP  H41  CBL  CBK  121.27  3.000
 IXP  CBG  CBL  CBK  118.92  3.000
 IXP  CBH  CBG  OCM  123.72  3.000
 IXP  OCM  CBG  CBL  116.20  3.000
 IXP  CBH  CBG  CBL  120.08  3.000
 IXP  CCN  OCM  CBG  118.74  3.000
 IXP  H44  CCN  H43  108.64  3.000
 IXP  H44  CCN  H42  108.71  3.000
 IXP  H43  CCN  H42  108.73  3.000
 IXP  H44  CCN  OCM  106.52  3.000
 IXP  H43  CCN  OCM  112.07  3.000
 IXP  H42  CCN  OCM  112.04  3.000
 IXP  H45  CBH  CBI  117.83  3.000
 IXP  H45  CBH  CBG  121.01  3.000
 IXP  CBI  CBH  CBG  121.16  3.000
 IXP  H46  CBI  CBJ  122.83  3.000
 IXP  H46  CBI  CBH  118.60  3.000
 IXP  CBJ  CBI  CBH  118.57  3.000
 IXP  NBM  CBJ  CBI  132.14  3.000
 IXP  NBM  CBJ  CBK  107.10  3.000
 IXP  CBI  CBJ  CBK  120.60  3.000
 IXP  CBP  NBM  CBJ  126.16  3.000
 IXP  CBJ  NBM  CBN  108.55  3.000
 IXP  CBP  NBM  CBN  124.97  3.000
 IXP  CBQ  CBP  OBW  121.57  3.000
 IXP  OBW  CBP  NBM  121.76  3.000
 IXP  CBQ  CBP  NBM  116.64  3.000
 IXP  CBV  CBQ  CBR  119.75  3.000
 IXP  CBR  CBQ  CBP  119.07  3.000
 IXP  CBV  CBQ  CBP  121.03  3.000
 IXP  H47  CBR  CBS  119.35  3.000
 IXP  H47  CBR  CBQ  120.26  3.000
 IXP  CBS  CBR  CBQ  120.38  3.000
 IXP  H48  CBS  CBT  120.66  3.000
 IXP  H48  CBS  CBR  120.33  3.000
 IXP  CBT  CBS  CBR  119.02  3.000
 IXP  CL   CBT  CBU  119.29  3.000
 IXP  CBU  CBT  CBS  121.43  3.000
 IXP  CL   CBT  CBS  119.28  3.000
 IXP  H49  CBU  CBV  120.28  3.000
 IXP  H49  CBU  CBT  120.67  3.000
 IXP  CBV  CBU  CBT  119.05  3.000
 IXP  H50  CBV  CBU  118.99  3.000
 IXP  H50  CBV  CBQ  120.67  3.000
 IXP  CBU  CBV  CBQ  120.34  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
 IXP  CONST_01  CBA  CAZ  CBE  CBD     0.00   0.0  0
 IXP  CONST_02  CBA  CBB  CBC  CBD     0.00   0.0  0
 IXP  CONST_03  CBB  CBA  CAZ  CBE     0.00   0.0  0
 IXP  CONST_04  CBB  CBC  CBD  CBE     0.00   0.0  0
 IXP  CONST_05  CAZ  CBA  CBB  CBC     0.00   0.0  0
 IXP  CONST_06  CAZ  CBE  CBD  CBC     0.00   0.0  0
 IXP  CONST_07  CAQ  CAP  CAO  CAM     0.00   0.0  0
 IXP  CONST_08  CAQ  CAR  CAN  CAM     0.00   0.0  0
 IXP  CONST_09  CAR  CAQ  CAP  CAO     0.00   0.0  0
 IXP  CONST_10  CAR  CAN  CAM  CAO     0.00   0.0  0
 IXP  CONST_11  CAN  CAR  CAQ  CAP     0.00   0.0  0
 IXP  CONST_12  CAN  CAM  CAO  CAP     0.00   0.0  0
 IXP  CONST_13  CBJ  NBM  CBN  CBO     0.00   0.0  0
 IXP  CONST_14  CBI  CBJ  CBK  CBO   180.00   0.0  0
 IXP  CONST_15  NBM  CBJ  CBK  CBO     0.00   0.0  0
 IXP  CONST_16  CBG  CBL  CBK  CBO   180.00   0.0  0
 IXP  CONST_17  CBI  CBJ  NBM  CBN   180.00   0.0  0
 IXP  CONST_18  CBK  CBJ  NBM  CBN     0.00   0.0  0
 IXP  CONST_19  CBJ  CBK  CBO  CBN     0.00   0.0  0
 IXP  CONST_20  CBL  CBK  CBO  CBN   180.00   0.0  0
 IXP  CONST_21  CBH  CBI  CBJ  CBK     0.00   0.0  0
 IXP  CONST_22  NBM  CBN  CBO  CBK     0.00   0.0  0
 IXP  CONST_23  CBH  CBG  CBL  CBK     0.00   0.0  0
 IXP  CONST_24  CBI  CBH  CBG  CBL     0.00   0.0  0
 IXP  CONST_25  CBI  CBJ  CBK  CBL     0.00   0.0  0
 IXP  CONST_26  NBM  CBJ  CBK  CBL   180.00   0.0  0
 IXP  CONST_27  CBJ  CBI  CBH  CBG     0.00   0.0  0
 IXP  CONST_28  CBJ  CBK  CBL  CBG     0.00   0.0  0
 IXP  CONST_29  NBM  CBJ  CBI  CBH   180.00   0.0  0
 IXP  CONST_30  CBT  CBU  CBV  CBQ     0.00   0.0  0
 IXP  CONST_31  CBT  CBS  CBR  CBQ     0.00   0.0  0
 IXP  CONST_32  CBU  CBT  CBS  CBR     0.00   0.0  0
 IXP  CONST_33  CBU  CBV  CBQ  CBR     0.00   0.0  0
 IXP  CONST_34  CBV  CBU  CBT  CBS     0.00   0.0  0
 IXP  CONST_35  CBV  CBQ  CBR  CBS     0.00   0.0  0
 IXP  CONST_36  CAL  CAZ  CBE  CBD   180.00   0.0  0
 IXP  CONST_37  CAL  CAZ  CBA  CBB   180.00   0.0  0
 IXP  CONST_38  CAZ  CBE  CBD  OCF   180.00   0.0  0
 IXP  CONST_39  CBB  CBC  CBD  OCF   180.00   0.0  0
 IXP  CONST_40  OCH  CBB  CBC  CBD   180.00   0.0  0
 IXP  CONST_41  OCJ  CBC  CBD  CBE   180.00   0.0  0
 IXP  CONST_42  CBA  CBB  CBC  OCJ   180.00   0.0  0
 IXP  CONST_43  CAZ  CBA  CBB  OCH   180.00   0.0  0
 IXP  CONST_44  NBM  CBN  CBO  CBX   180.00   0.0  0
 IXP  CONST_45  CBJ  CBK  CBO  CBX   180.00   0.0  0
 IXP  CONST_46  CBL  CBK  CBO  CBX     0.00   0.0  0
 IXP  CONST_47  CBP  NBM  CBN  CBO   180.00   0.0  0
 IXP  CONST_48  CBJ  NBM  CBN  CCL   180.00   0.0  0
 IXP  CONST_49  CBK  CBO  CBN  CCL   180.00   0.0  0
 IXP  CONST_50  CBP  NBM  CBJ  CBK   180.00   0.0  0
 IXP  CONST_51  OCM  CBG  CBL  CBK   180.00   0.0  0
 IXP  CONST_52  CBI  CBH  CBG  OCM   180.00   0.0  0
 IXP  CONST_53  CBP  NBM  CBJ  CBI     0.00   0.0  0
 IXP  CONST_54  CBU  CBV  CBQ  CBP   180.00   0.0  0
 IXP  CONST_55  CBS  CBR  CBQ  CBP   180.00   0.0  0
 IXP  CONST_56  CL   CBT  CBS  CBR   180.00   0.0  0
 IXP  CONST_57  CL   CBT  CBU  CBV   180.00   0.0  0
 IXP  CONST_60  H11  CBA  CAZ  CBE   180.00   0.0  0
 IXP  CONST_61  H4   CBE  CBD  CBC   180.00   0.0  0
 IXP  CONST_62  H17  CAO  CAM  CAL     0.00   0.0  0
 IXP  CONST_63  H20  CAR  CAN  CAM   180.00   0.0  0
 IXP  CONST_64  H41  CBL  CBK  CBO     0.00   0.0  0
 IXP  CONST_65  H46  CBI  CBJ  CBK   180.00   0.0  0
 IXP  CONST_66  H45  CBH  CBG  CBL   180.00   0.0  0
 IXP  CONST_67  H49  CBU  CBV  CBQ   180.00   0.0  0
 IXP  CONST_68  H48  CBS  CBR  CBQ   180.00   0.0  0
 IXP  CONST_69  H50  CBV  CBQ  CBR   180.00   0.0  0
 IXP  CONST_70  H47  CBR  CBS  CBT   180.00   0.0  0
 IXP  CONST_73  CCE  NAA  CAB  CAC   180.00   0.0  0
 IXP  CONST_74  CCE  NAA  CAB  OAG     0.00   0.0  0
 IXP  CONST_75  OCA  CBY  NCB  CCC     0.00   0.0  0
 IXP  CONST_76  CBX  CBY  NCB  CCC   180.00   0.0  0
 IXP  CONST_77  H26  NAA  CAB  CAC     0.00   0.0  0
 IXP  CONST_78  H35  NCB  CBY  OCA   180.00   0.0  0
 IXP  Var_01    OAU  CAT  OAS  CAP    12.52  30.0  1
 IXP  Var_02    CAQ  CAP  OAS  CAT    -7.76  30.0  1
 IXP  Var_03    CAR  CAQ  OAU  CAT  -173.22  30.0  1
 IXP  Var_04    OAY  CAX  OAW  CAV   176.57  30.0  1
 IXP  Var_05    CBV  CBQ  CBP  NBM   -40.76  30.0  2
 IXP  Var_06    H15  CAV  OAW  CAX   -96.90  30.0  1
 IXP  Var_07    CBE  CBD  OCF  CCG    -1.16  30.0  2
 IXP  Var_08    CBB  CBC  OCJ  CCK   -89.33  30.0  2
 IXP  Var_09    CBA  CBB  OCH  CCI     2.70  30.0  3
 IXP  Var_10    CBN  CBO  CBX  CBY    90.10  30.0  2
 IXP  Var_11    CBH  CBG  OCM  CCN    -0.99  30.0  1
 IXP  Var_12    H38  CCL  CBN  CBO   130.36  30.0  2
 IXP  Var_13    CAD  CAE  OAF  CAI   178.76  30.0  3
 IXP  Var_14    CBO  CBX  CBY  NCB   112.80  30.0  3
 IXP  Var_15    H1   CCG  OCF  CBD   179.87  30.0  3
 IXP  Var_16    H5   CCK  OCJ  CBC   179.80  30.0  3
 IXP  Var_17    H8   CCI  OCH  CBB    59.66  30.0  3
 IXP  Var_18    H42  CCN  OCM  CBG   -60.09  30.0  3
 IXP  Var_19    CAC  CAD  CAE  OAF   179.34  30.0  2
 IXP  Var_20    CAB  CAC  CAD  CAE  -174.87  30.0  3
 IXP  Var_21    OAG  CAB  CAC  CAD    33.00  30.0  1
 IXP  Var_22    CBF  CCE  NAA  CAB  -165.78  30.0  1
 IXP  Var_23    CCD  CBF  CCE  NAA  -177.68  30.0  3
 IXP  Var_24    CCC  CCD  CBF  CCE   178.79  30.0  1
 IXP  Var_25    NCB  CCC  CCD  CBF  -178.81  30.0  1
 IXP  Var_26    CBY  NCB  CCC  CCD   -88.80  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
 IXP  chir_01  CAL  CAM  CAZ  CAK  positiv
 IXP  chir_02  CAK  CAL  CAJ  CAX  negativ
 IXP  chir_03  CAJ  CAV  CAK  CAI  positiv
 IXP  chir_04  CAI  OAF  CAJ  CAN  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
 IXP  plan-1  OCF  0.020
 IXP  plan-1  CBD  0.020
 IXP  plan-1  CBE  0.020
 IXP  plan-1  CBC  0.020
 IXP  plan-1  OCJ  0.020
 IXP  plan-1  CBB  0.020
 IXP  plan-1  OCH  0.020
 IXP  plan-1  CBA  0.020
 IXP  plan-1  CAZ  0.020
 IXP  plan-1  CAL  0.020
 IXP  plan-1  H4   0.020
 IXP  plan-1  H11  0.020
 IXP  plan-2  CAK  0.020
 IXP  plan-2  OAW  0.020
 IXP  plan-2  CAX  0.020
 IXP  plan-2  OAY  0.020
 IXP  plan-3  OAF  0.020
 IXP  plan-3  CAE  0.020
 IXP  plan-3  OAH  0.020
 IXP  plan-3  CAD  0.020
 IXP  plan-4  CBP  0.020
 IXP  plan-4  CBQ  0.020
 IXP  plan-4  CBR  0.020
 IXP  plan-4  CBS  0.020
 IXP  plan-4  CBT  0.020
 IXP  plan-4  CBU  0.020
 IXP  plan-4  CBV  0.020
 IXP  plan-4  CL   0.020
 IXP  plan-4  H47  0.020
 IXP  plan-4  H48  0.020
 IXP  plan-4  H49  0.020
 IXP  plan-4  H50  0.020
 IXP  plan-5  CAL  0.020
 IXP  plan-5  CAM  0.020
 IXP  plan-5  CAO  0.020
 IXP  plan-5  CAP  0.020
 IXP  plan-5  OAS  0.020
 IXP  plan-5  OAU  0.020
 IXP  plan-5  CAQ  0.020
 IXP  plan-5  CAR  0.020
 IXP  plan-5  CAN  0.020
 IXP  plan-5  CAI  0.020
 IXP  plan-5  H17  0.020
 IXP  plan-5  H20  0.020
 IXP  plan-6  CBX  0.020
 IXP  plan-6  CBO  0.020
 IXP  plan-6  CBN  0.020
 IXP  plan-6  CCL  0.020
 IXP  plan-6  CBK  0.020
 IXP  plan-6  CBL  0.020
 IXP  plan-6  CBG  0.020
 IXP  plan-6  OCM  0.020
 IXP  plan-6  CBH  0.020
 IXP  plan-6  CBI  0.020
 IXP  plan-6  CBJ  0.020
 IXP  plan-6  NBM  0.020
 IXP  plan-6  CBP  0.020
 IXP  plan-6  OBW  0.020
 IXP  plan-6  CBQ  0.020
 IXP  plan-6  H41  0.020
 IXP  plan-6  H45  0.020
 IXP  plan-6  H46  0.020
 IXP  plan-7  CAC  0.020
 IXP  plan-7  CAB  0.020
 IXP  plan-7  OAG  0.020
 IXP  plan-7  NAA  0.020
 IXP  plan-7  CCE  0.020
 IXP  plan-7  H26  0.020
 IXP  plan-8  CCC  0.020
 IXP  plan-8  NCB  0.020
 IXP  plan-8  CBY  0.020
 IXP  plan-8  OCA  0.020
 IXP  plan-8  CBX  0.020
 IXP  plan-8  H35  0.020

