# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 10:51:40 2020
#   Inital geometry file: a 273 line input string
#   Ligand name: (4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)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
 LP1  LP1  '(4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name)'  ligand  116  58  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LP1
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
 LP1  C1    C  CH3   0  -0.782   1.7127  -3.3969   8.6242
 LP1  C2    C  C     0   0.523   1.3573  -2.1862   7.7946
 LP1  C7    C  CR6   0   0.147  -1.8167  -0.7073   7.2451
 LP1  C8    C  CR16  0  -0.337  -1.6816  -0.7061   8.6102
 LP1  C9    C  CR16  0  -0.243  -2.7255  -1.1254   9.4586
 LP1  C10   C  CR16  0  -0.334  -3.9113  -1.5497   8.9302
 LP1  C11   C  CR66  0   0.098  -3.0520  -1.1329   6.6730
 LP1  C12   C  CR66  0   0.114  -4.1034  -1.5619   7.5291
 LP1  C13   C  CR16  0  -0.330  -3.2884  -1.1404   5.2760
 LP1  C14   C  CR16  0  -0.308  -5.3294  -1.9883   6.9658
 LP1  C15   C  CR16  0  -0.251  -4.4852  -1.5564   4.7583
 LP1  C16   C  CR16  0  -0.262  -5.5187  -1.9906   5.6115
 LP1  C20   C  CH1   0  -0.173   1.7807   0.1983   2.8302
 LP1  C21   C  C     0   0.559   1.0906   1.3861   2.1647
 LP1  N26   N  NH1   0  -0.648   1.9101   2.3348   1.6868
 LP1  C27   C  CH1   0  -0.125   1.4655   3.5377   1.0023
 LP1  C30   C  CH3   0  -0.653   2.8045   6.2020   3.5109
 LP1  C31   C  CH3   0  -0.664   0.5140   5.1915   3.4306
 LP1  C32   C  CH1   0   0.051   1.6606   3.4176  -0.5168
 LP1  C33   C  CH2   0  -0.621   0.7967   2.3097  -1.1165
 LP1  C35   C  C     0   0.580   0.9881   2.2403  -2.6155
 LP1  O3    O  O     0  -0.495   1.7806  -1.0687   8.0456
 LP1  N4    N  NH1   0  -0.620   0.5249  -2.4506   6.7671
 LP1  C5    C  CH1   0  -0.199   0.0919  -1.5005   5.7830
 LP1  C6    C  CH2   0  -0.587  -0.6632  -0.2898   6.3790
 LP1  C17   C  C     0   0.574   1.2528  -1.0647   4.8750
 LP1  O18   O  O     0  -0.469   2.4049  -1.4072   5.0669
 LP1  N19   N  NH1   0  -0.657   0.8753  -0.2934   3.8409
 LP1  O22   O  O     0  -0.484  -0.1274   1.4262   2.0630
 LP1  C23   C  CH1   0  -0.244   2.1679  -0.9012   1.8095
 LP1  C25   C  CH3   0  -0.671   3.2212  -0.4314   0.8126
 LP1  C28   C  CH2   0  -0.418   2.1826   4.7603   1.5686
 LP1  C29   C  CH1   0  -0.232   1.9824   4.9957   3.0667
 LP1  O34   O  OH1   0  -0.652   3.0158   3.2659  -0.8767
 LP1  O36   O  O     0  -0.495   0.7431   3.1941  -3.3383
 LP1  N37   N  NH1   0  -0.627   1.4556   1.0634  -3.0692
 LP1  C38   C  CH1   0  -0.218   1.7215   0.7664  -4.4526
 LP1  C39   C  CH2   0  -0.417   3.2258   0.7814  -4.7687
 LP1  C40   C  CH3   0  -0.671   3.8779   2.1284  -4.4997
 LP1  C41   C  C     0   0.568   1.1634  -0.6159  -4.7653
 LP1  O42   O  O     0  -0.470   1.0695  -1.4821  -3.9115
 LP1  N43   N  NH1   0  -0.662   0.8548  -0.8333  -6.0555
 LP1  C44   C  CH1   0  -0.150   0.3555  -2.1103  -6.5031
 LP1  C45   C  CH2   0  -0.611  -0.1215  -2.0039  -7.9602
 LP1  C46   C  CR6   0   0.130  -1.2747  -1.0538  -8.1250
 LP1  C47   C  CR16  0  -0.353  -1.0585   0.1937  -8.6539
 LP1  C48   C  CR16  0  -0.242  -2.1020   1.1309  -8.7923
 LP1  C49   C  CR16  0  -0.331  -3.3682   0.8074  -8.3983
 LP1  C50   C  CR66  0   0.099  -2.5926  -1.4167  -7.7177
 LP1  C51   C  CR66  0   0.117  -3.6445  -0.4707  -7.8570
 LP1  C52   C  CR16  0  -0.339  -2.9052  -2.6915  -7.1850
 LP1  C53   C  CR16  0  -0.311  -4.9545  -0.8248  -7.4579
 LP1  C54   C  CR16  0  -0.250  -4.1833  -3.0061  -6.8081
 LP1  C55   C  CR16  0  -0.259  -5.2210  -2.0634  -6.9428
 LP1  C56   C  C     0   0.504   1.3874  -3.2343  -6.4093
 LP1  O57   O  O     0  -0.483   1.0151  -4.3874  -6.2574
 LP1  N58   N  NH2   0  -0.793   2.6642  -2.8742  -6.5695
 LP1  H11   H  HCH3  0   0.266   2.3172  -4.0931   8.0408
 LP1  H12   H  HCH3  0   0.260   2.2781  -3.0993   9.5033
 LP1  H13A  H  HCH3  0   0.261   0.8185  -3.9327   8.9446
 LP1  H8    H  HCR6  0   0.249  -0.7484  -0.3767   9.0496
 LP1  H9    H  HCR6  0   0.257  -2.5785  -1.1097  10.5306
 LP1  H10   H  HCR6  0   0.254  -4.7190  -1.8760   9.5745
 LP1  H13   H  HCR6  0   0.228  -2.5201  -0.8013   4.5934
 LP1  H14   H  HCR6  0   0.255  -6.1222  -2.3134   7.6287
 LP1  H15   H  HCR6  0   0.260  -4.6398  -1.5499   3.6873
 LP1  H16   H  HCR6  0   0.259  -6.4601  -2.3205   5.1926
 LP1  H20   H  HCH1  0   0.286   2.6998   0.5339   3.3196
 LP1  H241  H  HCH3  0   0.239   1.2932  -2.3291   0.4558
 LP1  H242  H  HCH3  0   0.235   0.2426  -1.9248   1.8020
 LP1  H243  H  HCH3  0   0.220   0.4422  -0.7902   0.4685
 LP1  HNQ   H  HNH1  0   0.404   2.8897   2.2694   1.9189
 LP1  H27   H  HCH1  0   0.266   0.3931   3.6355   1.1774
 LP1  H301  H  HCH3  0   0.227   2.7256   6.3563   4.5883
 LP1  H302  H  HCH3  0   0.225   3.8618   6.0794   3.2689
 LP1  H303  H  HCH3  0   0.214   2.4561   7.1144   3.0205
 LP1  H311  H  HCH3  0   0.215   0.0844   6.0257   2.8700
 LP1  H312  H  HCH3  0   0.228  -0.0904   4.3071   3.2254
 LP1  H313  H  HCH3  0   0.230   0.4047   5.4173   4.4926
 LP1  H32   H  HCH1  0   0.254   1.3442   4.3673  -0.9558
 LP1  H331  H  HCH2  0   0.288  -0.2554   2.5148  -0.9078
 LP1  H332  H  HCH2  0   0.236   1.0254   1.3494  -0.6472
 LP1  HN4   H  HNH1  0   0.406   0.2431  -3.4061   6.6252
 LP1  H5    H  HCH1  0   0.297  -0.6074  -2.0478   5.1440
 LP1  H61   H  HCH2  0   0.290   0.0310   0.3186   6.9549
 LP1  H62   H  HCH2  0   0.254  -1.0175   0.3454   5.5654
 LP1  HNJ   H  HNH1  0   0.395  -0.1009  -0.0896   3.6889
 LP1  H23   H  HCH1  0   0.258   2.6328  -1.6845   2.4138
 LP1  H251  H  HCH3  0   0.186   2.8041   0.2382   0.0580
 LP1  H252  H  HCH3  0   0.242   4.0520   0.0829   1.2991
 LP1  H253  H  HCH3  0   0.256   3.6347  -1.2871   0.2793
 LP1  H281  H  HCH2  0   0.235   3.2531   4.6790   1.3558
 LP1  H282  H  HCH2  0   0.232   1.8269   5.6397   1.0210
 LP1  H29   H  HCH1  0   0.218   2.3558   4.1199   3.6090
 LP1  HOY   H  HOH1  0   0.438   3.3406   2.4169  -0.5584
 LP1  HN7   H  HNH1  0   0.380   1.5807   0.3048  -2.4179
 LP1  H38   H  HCH1  0   0.280   1.2207   1.5201  -5.0637
 LP1  H391  H  HCH2  0   0.237   3.3623   0.5134  -5.8196
 LP1  H392  H  HCH2  0   0.236   3.7188   0.0028  -4.1798
 LP1  H401  H  HCH3  0   0.238   4.9339   2.0950  -4.7673
 LP1  H402  H  HCH3  0   0.225   3.4087   2.9209  -5.0838
 LP1  H403  H  HCH3  0   0.230   3.8134   2.4050  -3.4475
 LP1  HN3   H  HNH1  0   0.411   0.8708  -0.0589  -6.7017
 LP1  H44   H  HCH1  0   0.291  -0.4806  -2.4169  -5.8692
 LP1  H451  H  HCH2  0   0.289   0.7139  -1.6755  -8.5842
 LP1  H452  H  HCH2  0   0.289  -0.3853  -3.0036  -8.3091
 LP1  H47   H  HCR6  0   0.259  -0.0628   0.4690  -8.9823
 LP1  H48   H  HCR6  0   0.260  -1.8890   2.1051  -9.2121
 LP1  H49   H  HCR6  0   0.257  -4.1762   1.5218  -8.4990
 LP1  H52   H  HCR6  0   0.246  -2.1312  -3.4394  -7.0745
 LP1  H53   H  HCR6  0   0.257  -5.7488  -0.0965  -7.5692
 LP1  H54   H  HCR6  0   0.261  -4.4002  -3.9868  -6.4057
 LP1  H55   H  HCR6  0   0.260  -6.2269  -2.3249  -6.6421
 LP1  HN1   H  HNH2  0   0.408   3.3942  -3.5676  -6.5715
 LP1  HN2   H  HNH2  0   0.404   2.9325  -1.9172  -6.7203
 LP1  C24   C  CH3   0  -0.664   0.9664  -1.5112   1.0989

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
 LP1  C1   C2    single    1.510  0.020  1.510
 LP1  C1   H11   single    0.970  0.020  1.090
 LP1  C1   H12   single    0.970  0.020  1.090
 LP1  C1   H13A  single    0.970  0.020  1.090
 LP1  C2   O3    double    1.221  0.020  1.221
 LP1  C2   N4    single    1.349  0.020  1.349
 LP1  C7   C8    aromatic  1.372  0.020  1.372
 LP1  C7   C11   aromatic  1.426  0.020  1.426
 LP1  C7   C6    single    1.502  0.020  1.502
 LP1  C8   C9    aromatic  1.409  0.020  1.409
 LP1  C8   H8    single    0.930  0.020  1.080
 LP1  C9   C10   aromatic  1.366  0.020  1.366
 LP1  C9   H9    single    0.930  0.020  1.080
 LP1  C10  C12   aromatic  1.414  0.020  1.414
 LP1  C10  H10   single    0.930  0.020  1.080
 LP1  C11  C12   aromatic  1.422  0.020  1.422
 LP1  C11  C13   aromatic  1.417  0.020  1.417
 LP1  C12  C14   aromatic  1.415  0.020  1.415
 LP1  C13  C15   aromatic  1.369  0.020  1.369
 LP1  C13  H13   single    0.930  0.020  1.080
 LP1  C14  C16   aromatic  1.367  0.020  1.367
 LP1  C14  H14   single    0.930  0.020  1.080
 LP1  C15  C16   aromatic  1.409  0.020  1.409
 LP1  C15  H15   single    0.930  0.020  1.080
 LP1  C16  H16   single    0.930  0.020  1.080
 LP1  C20  C21   single    1.526  0.020  1.526
 LP1  C20  N19   single    1.443  0.020  1.443
 LP1  C20  C23   single    1.549  0.020  1.549
 LP1  C20  H20   single    0.970  0.020  1.090
 LP1  C21  N26   single    1.342  0.020  1.342
 LP1  C21  O22   double    1.223  0.020  1.223
 LP1  C24  C23   single    1.523  0.020  1.523
 LP1  C24  H241  single    0.970  0.020  1.090
 LP1  C24  H242  single    0.970  0.020  1.090
 LP1  C24  H243  single    0.970  0.020  1.090
 LP1  N26  C27   single    1.454  0.020  1.454
 LP1  N26  HNQ   single    0.860  0.020  1.020
 LP1  C27  C32   single    1.536  0.020  1.536
 LP1  C27  C28   single    1.526  0.020  1.526
 LP1  C27  H27   single    0.970  0.020  1.090
 LP1  C30  C29   single    1.526  0.020  1.526
 LP1  C30  H301  single    0.970  0.020  1.090
 LP1  C30  H302  single    0.970  0.020  1.090
 LP1  C30  H303  single    0.970  0.020  1.090
 LP1  C31  C29   single    1.525  0.020  1.525
 LP1  C31  H311  single    0.970  0.020  1.090
 LP1  C31  H312  single    0.970  0.020  1.090
 LP1  C31  H313  single    0.970  0.020  1.090
 LP1  C32  C33   single    1.528  0.020  1.528
 LP1  C32  O34   single    1.410  0.020  1.410
 LP1  C32  H32   single    0.970  0.020  1.090
 LP1  C33  C35   single    1.513  0.020  1.513
 LP1  C33  H331  single    0.970  0.020  1.090
 LP1  C33  H332  single    0.970  0.020  1.090
 LP1  C35  O36   double    1.222  0.020  1.222
 LP1  C35  N37   single    1.345  0.020  1.345
 LP1  N4   C5    single    1.435  0.020  1.435
 LP1  N4   HN4   single    0.860  0.020  1.020
 LP1  C5   C6    single    1.546  0.020  1.546
 LP1  C5   C17   single    1.537  0.020  1.537
 LP1  C5   H5    single    0.970  0.020  1.090
 LP1  C6   H61   single    0.970  0.020  1.090
 LP1  C6   H62   single    0.970  0.020  1.090
 LP1  C17  O18   double    1.217  0.020  1.217
 LP1  C17  N19   single    1.344  0.020  1.344
 LP1  N19  HNJ   single    0.860  0.020  1.020
 LP1  C23  C25   single    1.525  0.020  1.525
 LP1  C23  H23   single    0.970  0.020  1.090
 LP1  C25  H251  single    0.970  0.020  1.090
 LP1  C25  H252  single    0.970  0.020  1.090
 LP1  C25  H253  single    0.970  0.020  1.090
 LP1  C28  C29   single    1.530  0.020  1.530
 LP1  C28  H281  single    0.970  0.020  1.090
 LP1  C28  H282  single    0.970  0.020  1.090
 LP1  C29  H29   single    0.970  0.020  1.090
 LP1  O34  HOY   single    0.850  0.020  0.980
 LP1  N37  C38   single    1.440  0.020  1.440
 LP1  N37  HN7   single    0.860  0.020  1.020
 LP1  C38  C39   single    1.537  0.020  1.537
 LP1  C38  C41   single    1.523  0.020  1.523
 LP1  C38  H38   single    0.970  0.020  1.090
 LP1  C39  C40   single    1.521  0.020  1.521
 LP1  C39  H391  single    0.970  0.020  1.090
 LP1  C39  H392  single    0.970  0.020  1.090
 LP1  C40  H401  single    0.970  0.020  1.090
 LP1  C40  H402  single    0.970  0.020  1.090
 LP1  C40  H403  single    0.970  0.020  1.090
 LP1  C41  O42   double    1.220  0.020  1.220
 LP1  C41  N43   single    1.344  0.020  1.344
 LP1  N43  C44   single    1.442  0.020  1.442
 LP1  N43  HN3   single    0.860  0.020  1.020
 LP1  C44  C45   single    1.537  0.020  1.537
 LP1  C44  C56   single    1.529  0.020  1.529
 LP1  C44  H44   single    0.970  0.020  1.090
 LP1  C45  C46   single    1.503  0.020  1.503
 LP1  C45  H451  single    0.970  0.020  1.090
 LP1  C45  H452  single    0.970  0.020  1.090
 LP1  C46  C47   aromatic  1.372  0.020  1.372
 LP1  C46  C50   aromatic  1.426  0.020  1.426
 LP1  C47  C48   aromatic  1.409  0.020  1.409
 LP1  C47  H47   single    0.930  0.020  1.080
 LP1  C48  C49   aromatic  1.365  0.020  1.365
 LP1  C48  H48   single    0.930  0.020  1.080
 LP1  C49  C51   aromatic  1.415  0.020  1.415
 LP1  C49  H49   single    0.930  0.020  1.080
 LP1  C50  C51   aromatic  1.422  0.020  1.422
 LP1  C50  C52   aromatic  1.417  0.020  1.417
 LP1  C51  C53   aromatic  1.414  0.020  1.414
 LP1  C52  C54   aromatic  1.369  0.020  1.369
 LP1  C52  H52   single    0.930  0.020  1.080
 LP1  C53  C55   aromatic  1.368  0.020  1.368
 LP1  C53  H53   single    0.930  0.020  1.080
 LP1  C54  C55   aromatic  1.408  0.020  1.408
 LP1  C54  H54   single    0.930  0.020  1.080
 LP1  C55  H55   single    0.930  0.020  1.080
 LP1  C56  O57   double    1.221  0.020  1.221
 LP1  C56  N58   single    1.336  0.020  1.336
 LP1  N58  HN1   single    0.860  0.020  1.020
 LP1  N58  HN2   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
 LP1  H13A  C1   H12   108.87  3.000
 LP1  H13A  C1   H11   107.33  3.000
 LP1  H12   C1   H11   108.60  3.000
 LP1  H13A  C1   C2    111.24  3.000
 LP1  H12   C1   C2    110.32  3.000
 LP1  H11   C1   C2    110.38  3.000
 LP1  N4    C2   O3    123.37  3.000
 LP1  N4    C2   C1    114.00  3.000
 LP1  O3    C2   C1    122.63  3.000
 LP1  C6    C7   C11   121.12  3.000
 LP1  C6    C7   C8    119.87  3.000
 LP1  C11   C7   C8    118.99  3.000
 LP1  H8    C8   C9    119.00  3.000
 LP1  H8    C8   C7    119.27  3.000
 LP1  C9    C8   C7    121.73  3.000
 LP1  H9    C9   C10   120.37  3.000
 LP1  H9    C9   C8    119.44  3.000
 LP1  C10   C9   C8    120.19  3.000
 LP1  H10   C10  C12   119.03  3.000
 LP1  H10   C10  C9    120.71  3.000
 LP1  C12   C10  C9    120.26  3.000
 LP1  C13   C11  C12   117.95  3.000
 LP1  C13   C11  C7    122.79  3.000
 LP1  C12   C11  C7    119.26  3.000
 LP1  C14   C12  C11   119.46  3.000
 LP1  C14   C12  C10   120.98  3.000
 LP1  C11   C12  C10   119.56  3.000
 LP1  H13   C13  C15   118.52  3.000
 LP1  H13   C13  C11   120.12  3.000
 LP1  C15   C13  C11   121.36  3.000
 LP1  H14   C14  C16   120.28  3.000
 LP1  H14   C14  C12   118.74  3.000
 LP1  C16   C14  C12   120.98  3.000
 LP1  H15   C15  C16   119.76  3.000
 LP1  H15   C15  C13   119.83  3.000
 LP1  C16   C15  C13   120.41  3.000
 LP1  H16   C16  C15   119.86  3.000
 LP1  H16   C16  C14   120.29  3.000
 LP1  C15   C16  C14   119.85  3.000
 LP1  H20   C20  C23   107.61  3.000
 LP1  H20   C20  N19   108.56  3.000
 LP1  C23   C20  N19   112.11  3.000
 LP1  H20   C20  C21   109.64  3.000
 LP1  C23   C20  C21   112.20  3.000
 LP1  N19   C20  C21   106.67  3.000
 LP1  O22   C21  N26   123.75  3.000
 LP1  O22   C21  C20   120.80  3.000
 LP1  N26   C21  C20   115.43  3.000
 LP1  HNQ   N26  C27   117.32  3.000
 LP1  HNQ   N26  C21   117.73  3.000
 LP1  C27   N26  C21   124.48  3.000
 LP1  H27   C27  C28   109.30  3.000
 LP1  H27   C27  C32   106.89  3.000
 LP1  C28   C27  C32   111.71  3.000
 LP1  H27   C27  N26   107.41  3.000
 LP1  C28   C27  N26   110.15  3.000
 LP1  C32   C27  N26   111.23  3.000
 LP1  H303  C30  H302  107.64  3.000
 LP1  H303  C30  H301  107.58  3.000
 LP1  H302  C30  H301  107.75  3.000
 LP1  H303  C30  C29   110.95  3.000
 LP1  H302  C30  C29   111.62  3.000
 LP1  H301  C30  C29   111.11  3.000
 LP1  H313  C31  H312  107.17  3.000
 LP1  H313  C31  H311  107.57  3.000
 LP1  H312  C31  H311  107.73  3.000
 LP1  H313  C31  C29   110.80  3.000
 LP1  H312  C31  C29   112.61  3.000
 LP1  H311  C31  C29   110.73  3.000
 LP1  H32   C32  O34   105.61  3.000
 LP1  H32   C32  C33   107.99  3.000
 LP1  O34   C32  C33   111.42  3.000
 LP1  H32   C32  C27   107.01  3.000
 LP1  O34   C32  C27   112.50  3.000
 LP1  C33   C32  C27   111.91  3.000
 LP1  H332  C33  H331  106.53  3.000
 LP1  H332  C33  C35   111.02  3.000
 LP1  H331  C33  C35   108.66  3.000
 LP1  H332  C33  C32   110.51  3.000
 LP1  H331  C33  C32   109.48  3.000
 LP1  C35   C33  C32   110.53  3.000
 LP1  N37   C35  O36   123.59  3.000
 LP1  N37   C35  C33   114.73  3.000
 LP1  O36   C35  C33   121.68  3.000
 LP1  HN4   N4   C5    116.59  3.000
 LP1  HN4   N4   C2    117.81  3.000
 LP1  C5    N4   C2    125.38  3.000
 LP1  H5    C5   C17   106.24  3.000
 LP1  H5    C5   C6    107.74  3.000
 LP1  C17   C5   C6    111.99  3.000
 LP1  H5    C5   N4    105.21  3.000
 LP1  C17   C5   N4    111.41  3.000
 LP1  C6    C5   N4    113.67  3.000
 LP1  H62   C6   H61   106.04  3.000
 LP1  H62   C6   C5    109.08  3.000
 LP1  H61   C6   C5    109.29  3.000
 LP1  H62   C6   C7    110.03  3.000
 LP1  H61   C6   C7    109.90  3.000
 LP1  C5    C6   C7    112.32  3.000
 LP1  N19   C17  O18   123.27  3.000
 LP1  N19   C17  C5    113.89  3.000
 LP1  O18   C17  C5    122.83  3.000
 LP1  HNJ   N19  C17   120.24  3.000
 LP1  HNJ   N19  C20   115.64  3.000
 LP1  C17   N19  C20   123.92  3.000
 LP1  H23   C23  C25   106.76  3.000
 LP1  H23   C23  C24   107.84  3.000
 LP1  C25   C23  C24   111.30  3.000
 LP1  H23   C23  C20   104.52  3.000
 LP1  C25   C23  C20   112.63  3.000
 LP1  C24   C23  C20   113.23  3.000
 LP1  H253  C25  H252  107.42  3.000
 LP1  H253  C25  H251  106.76  3.000
 LP1  H252  C25  H251  108.05  3.000
 LP1  H253  C25  C23   109.89  3.000
 LP1  H252  C25  C23   112.31  3.000
 LP1  H251  C25  C23   112.15  3.000
 LP1  H282  C28  H281  106.26  3.000
 LP1  H282  C28  C29   108.88  3.000
 LP1  H281  C28  C29   109.26  3.000
 LP1  H282  C28  C27   107.76  3.000
 LP1  H281  C28  C27   109.14  3.000
 LP1  C29   C28  C27   115.16  3.000
 LP1  H29   C29  C28   108.49  3.000
 LP1  H29   C29  C31   108.21  3.000
 LP1  C28   C29  C31   112.29  3.000
 LP1  H29   C29  C30   107.71  3.000
 LP1  C28   C29  C30   109.65  3.000
 LP1  C31   C29  C30   110.35  3.000
 LP1  HOY   O34  C32   109.55  3.000
 LP1  HN7   N37  C38   116.28  3.000
 LP1  HN7   N37  C35   118.94  3.000
 LP1  C38   N37  C35   124.67  3.000
 LP1  H38   C38  C41   110.08  3.000
 LP1  H38   C38  C39   109.09  3.000
 LP1  C41   C38  C39   108.98  3.000
 LP1  H38   C38  N37   108.10  3.000
 LP1  C41   C38  N37   108.47  3.000
 LP1  C39   C38  N37   112.11  3.000
 LP1  H392  C39  H391  106.67  3.000
 LP1  H392  C39  C40   110.01  3.000
 LP1  H391  C39  C40   109.49  3.000
 LP1  H392  C39  C38   108.87  3.000
 LP1  H391  C39  C38   108.51  3.000
 LP1  C40   C39  C38   113.07  3.000
 LP1  H403  C40  H402  107.89  3.000
 LP1  H403  C40  H401  107.59  3.000
 LP1  H402  C40  H401  107.91  3.000
 LP1  H403  C40  C39   111.73  3.000
 LP1  H402  C40  C39   111.38  3.000
 LP1  H401  C40  C39   110.18  3.000
 LP1  N43   C41  O42   122.63  3.000
 LP1  N43   C41  C38   115.34  3.000
 LP1  O42   C41  C38   121.93  3.000
 LP1  HN3   N43  C44   119.10  3.000
 LP1  HN3   N43  C41   119.15  3.000
 LP1  C44   N43  C41   121.37  3.000
 LP1  H44   C44  C56   105.93  3.000
 LP1  H44   C44  C45   109.38  3.000
 LP1  C56   C44  C45   108.58  3.000
 LP1  H44   C44  N43   109.46  3.000
 LP1  C56   C44  N43   113.47  3.000
 LP1  C45   C44  N43   109.90  3.000
 LP1  H452  C45  H451  106.11  3.000
 LP1  H452  C45  C46   111.01  3.000
 LP1  H451  C45  C46   109.50  3.000
 LP1  H452  C45  C44   108.35  3.000
 LP1  H451  C45  C44   108.95  3.000
 LP1  C46   C45  C44   112.69  3.000
 LP1  C50   C46  C47   119.14  3.000
 LP1  C50   C46  C45   121.12  3.000
 LP1  C47   C46  C45   119.74  3.000
 LP1  H47   C47  C48   118.78  3.000
 LP1  H47   C47  C46   119.50  3.000
 LP1  C48   C47  C46   121.72  3.000
 LP1  H48   C48  C49   120.53  3.000
 LP1  H48   C48  C47   119.41  3.000
 LP1  C49   C48  C47   120.05  3.000
 LP1  H49   C49  C51   119.05  3.000
 LP1  H49   C49  C48   120.58  3.000
 LP1  C51   C49  C48   120.37  3.000
 LP1  C52   C50  C51   118.19  3.000
 LP1  C52   C50  C46   122.70  3.000
 LP1  C51   C50  C46   119.11  3.000
 LP1  C53   C51  C50   119.41  3.000
 LP1  C53   C51  C49   120.99  3.000
 LP1  C50   C51  C49   119.60  3.000
 LP1  H52   C52  C54   118.74  3.000
 LP1  H52   C52  C50   120.17  3.000
 LP1  C54   C52  C50   121.08  3.000
 LP1  H53   C53  C55   120.31  3.000
 LP1  H53   C53  C51   118.80  3.000
 LP1  C55   C53  C51   120.89  3.000
 LP1  H54   C54  C55   119.63  3.000
 LP1  H54   C54  C52   119.85  3.000
 LP1  C55   C54  C52   120.51  3.000
 LP1  H55   C55  C54   119.78  3.000
 LP1  H55   C55  C53   120.31  3.000
 LP1  C54   C55  C53   119.91  3.000
 LP1  N58   C56  O57   124.10  3.000
 LP1  N58   C56  C44   116.07  3.000
 LP1  O57   C56  C44   119.74  3.000
 LP1  HN2   N58  HN1   117.50  3.000
 LP1  HN2   N58  C56   121.98  3.000
 LP1  HN1   N58  C56   120.49  3.000
 LP1  H243  C24  H242  107.70  3.000
 LP1  H243  C24  H241  107.37  3.000
 LP1  H242  C24  H241  107.14  3.000
 LP1  H243  C24  C23   112.55  3.000
 LP1  H242  C24  C23   112.00  3.000
 LP1  H241  C24  C23   109.82  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
 LP1  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 LP1  CONST_02  C10   C12  C11  C7      0.00   0.0  0
 LP1  CONST_03  C14   C12  C11  C7    180.00   0.0  0
 LP1  CONST_04  C15   C13  C11  C7    180.00   0.0  0
 LP1  CONST_05  C12   C11  C7   C8      0.00   0.0  0
 LP1  CONST_06  C13   C11  C7   C8    180.00   0.0  0
 LP1  CONST_07  C12   C10  C9   C8      0.00   0.0  0
 LP1  CONST_08  C11   C7   C8   C9      0.00   0.0  0
 LP1  CONST_09  C11   C12  C10  C9      0.00   0.0  0
 LP1  CONST_10  C14   C12  C10  C9    180.00   0.0  0
 LP1  CONST_11  C13   C11  C12  C10   180.00   0.0  0
 LP1  CONST_12  C16   C14  C12  C10   180.00   0.0  0
 LP1  CONST_13  C16   C14  C12  C11     0.00   0.0  0
 LP1  CONST_14  C16   C15  C13  C11     0.00   0.0  0
 LP1  CONST_15  C15   C13  C11  C12     0.00   0.0  0
 LP1  CONST_16  C15   C16  C14  C12     0.00   0.0  0
 LP1  CONST_17  C14   C12  C11  C13     0.00   0.0  0
 LP1  CONST_18  C14   C16  C15  C13     0.00   0.0  0
 LP1  CONST_19  C49   C48  C47  C46     0.00   0.0  0
 LP1  CONST_20  C49   C51  C50  C46     0.00   0.0  0
 LP1  CONST_21  C53   C51  C50  C46   180.00   0.0  0
 LP1  CONST_22  C54   C52  C50  C46   180.00   0.0  0
 LP1  CONST_23  C51   C50  C46  C47     0.00   0.0  0
 LP1  CONST_24  C52   C50  C46  C47   180.00   0.0  0
 LP1  CONST_25  C51   C49  C48  C47     0.00   0.0  0
 LP1  CONST_26  C50   C46  C47  C48     0.00   0.0  0
 LP1  CONST_27  C50   C51  C49  C48     0.00   0.0  0
 LP1  CONST_28  C53   C51  C49  C48   180.00   0.0  0
 LP1  CONST_29  C52   C50  C51  C49   180.00   0.0  0
 LP1  CONST_30  C55   C53  C51  C49   180.00   0.0  0
 LP1  CONST_31  C55   C53  C51  C50     0.00   0.0  0
 LP1  CONST_32  C55   C54  C52  C50     0.00   0.0  0
 LP1  CONST_33  C54   C52  C50  C51     0.00   0.0  0
 LP1  CONST_34  C54   C55  C53  C51     0.00   0.0  0
 LP1  CONST_35  C53   C51  C50  C52     0.00   0.0  0
 LP1  CONST_36  C53   C55  C54  C52     0.00   0.0  0
 LP1  CONST_37  C6    C7   C8   C9    180.00   0.0  0
 LP1  CONST_38  C6    C7   C11  C12   180.00   0.0  0
 LP1  CONST_39  C6    C7   C11  C13     0.00   0.0  0
 LP1  CONST_40  C48   C47  C46  C45   180.00   0.0  0
 LP1  CONST_41  C51   C50  C46  C45   180.00   0.0  0
 LP1  CONST_42  C52   C50  C46  C45     0.00   0.0  0
 LP1  CONST_43  H9    C9   C8   C7    180.00   0.0  0
 LP1  CONST_44  H13   C13  C11  C7      0.00   0.0  0
 LP1  CONST_45  H10   C10  C9   C8    180.00   0.0  0
 LP1  CONST_46  H8    C8   C9   C10   180.00   0.0  0
 LP1  CONST_47  H14   C14  C12  C10     0.00   0.0  0
 LP1  CONST_48  H15   C15  C13  C11   180.00   0.0  0
 LP1  CONST_49  H16   C16  C14  C12   180.00   0.0  0
 LP1  CONST_50  H48   C48  C47  C46   180.00   0.0  0
 LP1  CONST_51  H52   C52  C50  C46     0.00   0.0  0
 LP1  CONST_52  H49   C49  C48  C47   180.00   0.0  0
 LP1  CONST_53  H47   C47  C48  C49   180.00   0.0  0
 LP1  CONST_54  H53   C53  C51  C49     0.00   0.0  0
 LP1  CONST_55  H54   C54  C52  C50   180.00   0.0  0
 LP1  CONST_56  H55   C55  C53  C51   180.00   0.0  0
 LP1  CONST_57  C5    N4   C2   C1    180.00   0.0  0
 LP1  CONST_58  C27   N26  C21  C20   180.00   0.0  0
 LP1  CONST_59  C5    C17  N19  C20   180.00   0.0  0
 LP1  CONST_60  O18   C17  N19  C20     0.00   0.0  0
 LP1  CONST_61  O22   C21  N26  C27     0.00   0.0  0
 LP1  CONST_62  C38   N37  C35  C33   180.00   0.0  0
 LP1  CONST_63  C5    N4   C2   O3      0.00   0.0  0
 LP1  CONST_64  C38   N37  C35  O36     0.00   0.0  0
 LP1  CONST_65  C44   N43  C41  C38   180.00   0.0  0
 LP1  CONST_66  C44   N43  C41  O42     0.00   0.0  0
 LP1  CONST_67  HN4   N4   C2   C1      0.00   0.0  0
 LP1  CONST_68  HNQ   N26  C21  C20     0.00   0.0  0
 LP1  CONST_69  HN7   N37  C35  C33     0.00   0.0  0
 LP1  CONST_70  HNJ   N19  C17  C5      0.00   0.0  0
 LP1  CONST_71  HN3   N43  C41  C38     0.00   0.0  0
 LP1  CONST_72  HN1   N58  C56  C44   180.00   0.0  0
 LP1  CONST_73  HN2   N58  C56  C44     0.00   0.0  0
 LP1  Var_01    C5    C6   C7   C8    100.56  30.0  2
 LP1  Var_02    C47   C46  C45  C44   103.58  30.0  2
 LP1  Var_03    C30   C29  C28  C27   177.22  30.0  3
 LP1  Var_04    O36   C35  C33  C32   -59.48  30.0  3
 LP1  Var_05    H241  C24  C23  C20  -175.50  30.0  3
 LP1  Var_06    H251  C25  C23  C20   -75.05  30.0  3
 LP1  Var_07    H311  C31  C29  C30    65.38  30.0  3
 LP1  Var_08    H301  C30  C29  C31    59.15  30.0  3
 LP1  Var_09    H11   C1   C2   O3   -113.44  30.0  3
 LP1  Var_10    H401  C40  C39  C38  -178.30  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
 LP1  chir_01  C20  C21  N19  C23  negativ
 LP1  chir_02  C27  N26  C32  C28  positiv
 LP1  chir_03  C32  O34  C27  C33  positiv
 LP1  chir_04  C5   N4   C6   C17  negativ
 LP1  chir_05  C38  N37  C39  C41  negativ
 LP1  chir_06  C44  N43  C45  C56  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
 LP1  plan-1  C7   0.020
 LP1  plan-1  C8   0.020
 LP1  plan-1  C9   0.020
 LP1  plan-1  C10  0.020
 LP1  plan-1  C11  0.020
 LP1  plan-1  C12  0.020
 LP1  plan-1  C13  0.020
 LP1  plan-1  C14  0.020
 LP1  plan-1  C15  0.020
 LP1  plan-1  C16  0.020
 LP1  plan-1  C6   0.020
 LP1  plan-1  H8   0.020
 LP1  plan-1  H9   0.020
 LP1  plan-1  H10  0.020
 LP1  plan-1  H13  0.020
 LP1  plan-1  H14  0.020
 LP1  plan-1  H15  0.020
 LP1  plan-1  H16  0.020
 LP1  plan-2  C45  0.020
 LP1  plan-2  C46  0.020
 LP1  plan-2  C47  0.020
 LP1  plan-2  C48  0.020
 LP1  plan-2  C49  0.020
 LP1  plan-2  C50  0.020
 LP1  plan-2  C51  0.020
 LP1  plan-2  C52  0.020
 LP1  plan-2  C53  0.020
 LP1  plan-2  C54  0.020
 LP1  plan-2  C55  0.020
 LP1  plan-2  H47  0.020
 LP1  plan-2  H48  0.020
 LP1  plan-2  H49  0.020
 LP1  plan-2  H52  0.020
 LP1  plan-2  H53  0.020
 LP1  plan-2  H54  0.020
 LP1  plan-2  H55  0.020
 LP1  plan-3  C1   0.020
 LP1  plan-3  C2   0.020
 LP1  plan-3  O3   0.020
 LP1  plan-3  N4   0.020
 LP1  plan-3  C5   0.020
 LP1  plan-3  HN4  0.020
 LP1  plan-4  C20  0.020
 LP1  plan-4  C21  0.020
 LP1  plan-4  N26  0.020
 LP1  plan-4  C27  0.020
 LP1  plan-4  O22  0.020
 LP1  plan-4  HNQ  0.020
 LP1  plan-5  C33  0.020
 LP1  plan-5  C35  0.020
 LP1  plan-5  O36  0.020
 LP1  plan-5  N37  0.020
 LP1  plan-5  C38  0.020
 LP1  plan-5  HN7  0.020
 LP1  plan-6  C20  0.020
 LP1  plan-6  C5   0.020
 LP1  plan-6  C17  0.020
 LP1  plan-6  O18  0.020
 LP1  plan-6  N19  0.020
 LP1  plan-6  HNJ  0.020
 LP1  plan-7  C38  0.020
 LP1  plan-7  C41  0.020
 LP1  plan-7  O42  0.020
 LP1  plan-7  N43  0.020
 LP1  plan-7  C44  0.020
 LP1  plan-7  HN3  0.020
 LP1  plan-8  C44  0.020
 LP1  plan-8  C56  0.020
 LP1  plan-8  O57  0.020
 LP1  plan-8  N58  0.020
 LP1  plan-8  HN1  0.020
 LP1  plan-8  HN2  0.020

