# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 16:10:17 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H](Cc3ccccc3)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
 3D4  3D4  N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide  ligand  90  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3D4
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
 3D4  N    N  NH1   0  -0.568   3.1220  -1.1133   0.2727
 3D4  CA   C  CH1   0  -0.217   1.8607  -1.8097   0.3529
 3D4  CAI  C  CR16  0  -0.269  -5.3939  -0.9578  -4.4410
 3D4  CAJ  C  CR16  0  -0.241  -6.4657  -0.0844  -4.2946
 3D4  CAK  C  CR16  0  -0.242  -4.2238  -0.7318  -3.7308
 3D4  CAL  C  CR16  0  -0.315  10.1215   3.8634   0.3673
 3D4  CAM  C  CR16  0  -0.073  10.8435   3.6224  -0.7919
 3D4  CAN  C  CR16  0  -0.299  -6.3646   1.0043  -3.4411
 3D4  CAO  C  CR16  0  -0.308  -4.1252   0.3622  -2.8791
 3D4  CAP  C  CR16  0  -0.198   8.8496   3.3281   0.4788
 3D4  CAQ  C  CR16  0  -0.269   5.4612   0.1585  -0.9905
 3D4  CAR  C  CR16  0  -0.298   4.6651   2.0889   0.1717
 3D4  CAS  C  CR16  0  -0.297   6.7256   0.7180  -1.0576
 3D4  CAT  C  CR16  0  -0.295   5.9307   2.6544   0.1050
 3D4  CAU  C  CR16  0  -0.103   9.1452   2.4031  -1.6902
 3D4  CAZ  C  CH2   0  -0.377  -1.4457  -0.6387   1.7980
 3D4  C    C  C     0   0.547   0.8851  -1.1485   1.3290
 3D4  O    O  O     0  -0.501   1.2659  -0.6854   2.3965
 3D4  OAG  O  OH1   0  -0.657  -5.8830   1.3198   2.4259
 3D4  OAH  O  OH1   0  -0.668  -5.3751  -2.9059   3.0623
 3D4  CB   C  CH2   0  -0.418   2.0868  -3.2593   0.7958
 3D4  CBA  C  CH2   0  -0.326   3.0413   0.2183  -0.2976
 3D4  CBB  C  CH2   0  -0.535  -5.1047   2.4054  -1.7736
 3D4  CBH  C  C     0   0.521  -5.7145   3.3921   0.4077
 3D4  CBI  C  C     0   0.533  -2.8029  -0.9990   1.2212
 3D4  CBK  C  CH1   0   0.207  -5.8435   0.4380   1.3331
 3D4  CBL  C  CR6   0   0.080   4.4101   0.8379  -0.3772
 3D4  CBM  C  CR6   0   0.107  -5.1932   1.2429  -2.7229
 3D4  CBN  C  CR6   0   0.074   6.9824   1.9771  -0.5088
 3D4  CBO  C  CR6   0  -0.003   8.3298   2.5716  -0.5699
 3D4  CBP  C  CH1   0   0.070  -5.9555  -1.6359   2.8493
 3D4  CBR  C  CH1   0  -0.174  -5.7849   2.1118  -0.4253
 3D4  CBS  C  CH1   0  -0.184  -5.2241  -0.9167   1.7058
 3D4  NBC  N  N     0  -0.398  10.3655   2.9075  -1.8039
 3D4  NBD  N  NH1   0  -0.640  -0.4009  -1.1492   0.9564
 3D4  NBF  N  NH1   0  -0.657  -3.8259  -0.7732   2.0635
 3D4  NBG  N  NH1   0  -0.631  -5.1069   1.0283   0.2482
 3D4  CG   C  CH2   0  -0.420   2.8659  -4.0777  -0.2247
 3D4  CD   C  CH2   0  -0.428   3.1627  -5.4910   0.2588
 3D4  CE   C  CH2   0  -0.273   3.9076  -6.3177  -0.7781
 3D4  NZ   N  NH2   0  -0.801   4.1778  -7.6608  -0.2845
 3D4  H1   H  HNH1  0   0.342   3.5285  -1.0572   1.2001
 3D4  H3   H  HCH1  0   0.247   1.4151  -1.8199  -0.6492
 3D4  H7   H  HCR6  0   0.256  -5.4713  -1.8070  -5.1075
 3D4  H8   H  HCR6  0   0.255  -7.3805  -0.2506  -4.8492
 3D4  H9   H  HCR6  0   0.255  -3.3829  -1.4047  -3.8396
 3D4  H10  H  HCR6  0   0.273  10.5519   4.4492   1.1676
 3D4  H11  H  HCR6  0   0.266  11.8449   4.0215  -0.9081
 3D4  H12  H  HCR6  0   0.249  -7.2042   1.6820  -3.3353
 3D4  H13  H  HCR6  0   0.254  -3.2049   0.5316  -2.3316
 3D4  H14  H  HCR6  0   0.270   8.2729   3.4836   1.3822
 3D4  H15  H  HCR6  0   0.251   5.2883  -0.8257  -1.4075
 3D4  H16  H  HCR6  0   0.253   3.8658   2.6336   0.6603
 3D4  H17  H  HCR6  0   0.253   7.5265   0.1566  -1.5226
 3D4  H18  H  HCR6  0   0.254   6.0929   3.6386   0.5268
 3D4  H19  H  HCR6  0   0.260   8.7801   1.8418  -2.5446
 3D4  H20  H  HCH2  0   0.281  -1.3919   0.4527   1.8826
 3D4  H21  H  HCH2  0   0.277  -1.3537  -1.0330   2.8129
 3D4  H22  H  HNH2  0   0.401  -6.9127   4.9460   0.9809
 3D4  H23  H  HNH2  0   0.407  -7.7285   3.6960   0.1292
 3D4  H24  H  HOH1  0   0.441  -5.0044   1.7086   2.5183
 3D4  H25  H  HOH1  0   0.445  -4.4386  -2.7845   3.2511
 3D4  H26  H  HCH2  0   0.225   2.6139  -3.2555   1.7562
 3D4  H27  H  HCH2  0   0.234   1.1190  -3.7349   0.9805
 3D4  H28  H  HCH2  0   0.241   2.6225   0.1261  -1.3051
 3D4  H29  H  HCH2  0   0.218   2.3746   0.8983   0.2522
 3D4  H30  H  HCH2  0   0.263  -4.0597   2.6628  -1.5902
 3D4  H31  H  HCH2  0   0.269  -5.5809   3.2828  -2.2171
 3D4  H32  H  HCH1  0   0.224  -6.8963   0.2663   1.0664
 3D4  H33  H  HCH1  0   0.207  -5.8720  -1.0199   3.7564
 3D4  H34  H  HCH1  0   0.240  -6.8413   1.8670  -0.6241
 3D4  H35  H  HCH1  0   0.264  -5.2732  -1.5636   0.8256
 3D4  H36  H  HNH1  0   0.402  -0.6702  -1.5140   0.0551
 3D4  H37  H  HNH1  0   0.407  -3.6104  -0.3591   2.9591
 3D4  H38  H  HNH1  0   0.372  -4.8311   0.3176  -0.4177
 3D4  H40  H  HCH2  0   0.211   2.2924  -4.1250  -1.1569
 3D4  H41  H  HCH2  0   0.225   3.7991  -3.5628  -0.4651
 3D4  H42  H  HCH2  0   0.211   3.7576  -5.4411   1.1782
 3D4  H43  H  HCH2  0   0.212   2.2310  -6.0020   0.5216
 3D4  H44  H  HCH2  0   0.211   3.2886  -6.4024  -1.6758
 3D4  H45  H  HCH2  0   0.186   4.8128  -5.7718  -1.0827
 3D4  H46  H  HNH2  0   0.345   4.6312  -8.2021  -1.0094
 3D4  H47  H  HNH2  0   0.336   4.8478  -7.6079   0.4731
 3D4  CAA  C  CH3   0  -0.701  -7.4277  -1.8568   2.5564
 3D4  OAE  O  O     0  -0.473  -2.9274  -1.4481   0.0941
 3D4  NAC  N  NH2   0  -0.799  -6.8680   4.0660   0.4929
 3D4  OAD  O  O     0  -0.494  -4.6652   3.7899   0.8905
 3D4  H4   H  HCH3  0   0.249  -7.8654  -2.5039   3.3168
 3D4  H5   H  HCH3  0   0.238  -7.9826  -0.9203   2.5735
 3D4  H6   H  HCH3  0   0.231  -7.5802  -2.3246   1.5818

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
 3D4  NZ   CE   single    1.456  0.020  1.456
 3D4  CE   CD   single    1.521  0.020  1.521
 3D4  CD   CG   single    1.523  0.020  1.523
 3D4  NAC  CBH  single    1.339  0.020  1.339
 3D4  OAD  CBH  double    1.222  0.020  1.222
 3D4  CBH  CBR  single    1.529  0.020  1.529
 3D4  CG   CB   single    1.523  0.020  1.523
 3D4  CAJ  CAN  aromatic  1.387  0.020  1.387
 3D4  CAJ  CAI  aromatic  1.390  0.020  1.390
 3D4  CAN  CBM  aromatic  1.395  0.020  1.395
 3D4  CB   CA   single    1.533  0.020  1.533
 3D4  CBR  NBG  single    1.445  0.020  1.445
 3D4  CBR  CBB  single    1.538  0.020  1.538
 3D4  NBG  CBK  single    1.438  0.020  1.438
 3D4  NBD  CAZ  single    1.435  0.020  1.435
 3D4  NBD  C    single    1.339  0.020  1.339
 3D4  CAI  CAK  aromatic  1.387  0.020  1.387
 3D4  OAE  CBI  double    1.220  0.020  1.220
 3D4  CAZ  CBI  single    1.518  0.020  1.518
 3D4  CBI  NBF  single    1.344  0.020  1.344
 3D4  CBM  CBB  single    1.504  0.020  1.504
 3D4  CBM  CAO  aromatic  1.393  0.020  1.393
 3D4  CA   C    single    1.530  0.020  1.530
 3D4  CA   N    single    1.443  0.020  1.443
 3D4  NBF  CBS  single    1.450  0.020  1.450
 3D4  C    O    double    1.224  0.020  1.224
 3D4  CBS  CBK  single    1.535  0.020  1.535
 3D4  CBS  CBP  single    1.536  0.020  1.536
 3D4  CBK  OAG  single    1.405  0.020  1.405
 3D4  CAK  CAO  aromatic  1.390  0.020  1.390
 3D4  N    CBA  single    1.451  0.020  1.451
 3D4  OAH  CBP  single    1.412  0.020  1.412
 3D4  CBP  CAA  single    1.517  0.020  1.517
 3D4  CAQ  CAS  aromatic  1.384  0.020  1.384
 3D4  CAQ  CBL  aromatic  1.394  0.020  1.394
 3D4  CBA  CBL  single    1.505  0.020  1.505
 3D4  CAS  CBN  aromatic  1.397  0.020  1.397
 3D4  CBL  CAR  aromatic  1.390  0.020  1.390
 3D4  CAU  NBC  aromatic  1.325  0.020  1.325
 3D4  CAU  CBO  aromatic  1.396  0.020  1.396
 3D4  CBN  CBO  single    1.474  0.020  1.474
 3D4  CBN  CAT  aromatic  1.393  0.020  1.393
 3D4  CAR  CAT  aromatic  1.388  0.020  1.388
 3D4  NBC  CAM  aromatic  1.328  0.020  1.328
 3D4  CBO  CAP  aromatic  1.394  0.020  1.394
 3D4  CAM  CAL  aromatic  1.387  0.020  1.387
 3D4  CAP  CAL  aromatic  1.384  0.020  1.384
 3D4  N    H1   single    0.890  0.020  1.040
 3D4  CA   H3   single    0.970  0.020  1.090
 3D4  CAA  H4   single    0.970  0.020  1.090
 3D4  CAA  H5   single    0.970  0.020  1.090
 3D4  CAA  H6   single    0.970  0.020  1.090
 3D4  CAI  H7   single    0.930  0.020  1.080
 3D4  CAJ  H8   single    0.930  0.020  1.080
 3D4  CAK  H9   single    0.930  0.020  1.080
 3D4  CAL  H10  single    0.930  0.020  1.080
 3D4  CAM  H11  single    0.930  0.020  1.080
 3D4  CAN  H12  single    0.930  0.020  1.080
 3D4  CAO  H13  single    0.930  0.020  1.080
 3D4  CAP  H14  single    0.930  0.020  1.080
 3D4  CAQ  H15  single    0.930  0.020  1.080
 3D4  CAR  H16  single    0.930  0.020  1.080
 3D4  CAS  H17  single    0.930  0.020  1.080
 3D4  CAT  H18  single    0.930  0.020  1.080
 3D4  CAU  H19  single    0.930  0.020  1.080
 3D4  CAZ  H20  single    0.970  0.020  1.090
 3D4  CAZ  H21  single    0.970  0.020  1.090
 3D4  NAC  H22  single    0.860  0.020  1.020
 3D4  NAC  H23  single    0.860  0.020  1.020
 3D4  OAG  H24  single    0.850  0.020  0.980
 3D4  OAH  H25  single    0.850  0.020  0.980
 3D4  CB   H26  single    0.970  0.020  1.090
 3D4  CB   H27  single    0.970  0.020  1.090
 3D4  CBA  H28  single    0.970  0.020  1.090
 3D4  CBA  H29  single    0.970  0.020  1.090
 3D4  CBB  H30  single    0.970  0.020  1.090
 3D4  CBB  H31  single    0.970  0.020  1.090
 3D4  CBK  H32  single    0.970  0.020  1.090
 3D4  CBP  H33  single    0.970  0.020  1.090
 3D4  CBR  H34  single    0.970  0.020  1.090
 3D4  CBS  H35  single    0.970  0.020  1.090
 3D4  NBD  H36  single    0.860  0.020  1.020
 3D4  NBF  H37  single    0.860  0.020  1.020
 3D4  NBG  H38  single    0.890  0.020  1.040
 3D4  CG   H40  single    0.970  0.020  1.090
 3D4  CG   H41  single    0.970  0.020  1.090
 3D4  CD   H42  single    0.970  0.020  1.090
 3D4  CD   H43  single    0.970  0.020  1.090
 3D4  CE   H44  single    0.970  0.020  1.090
 3D4  CE   H45  single    0.970  0.020  1.090
 3D4  NZ   H46  single    0.890  0.020  1.040
 3D4  NZ   H47  single    0.890  0.020  1.040

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
 3D4  H1   N    CBA  109.33  3.000
 3D4  H1   N    CA   109.04  3.000
 3D4  CBA  N    CA   114.60  3.000
 3D4  H3   CA   CB   108.37  3.000
 3D4  H3   CA   C    109.13  3.000
 3D4  CB   CA   C    108.57  3.000
 3D4  H3   CA   N    107.99  3.000
 3D4  C    CA   N    112.59  3.000
 3D4  CB   CA   N    110.10  3.000
 3D4  H7   CAI  CAK  120.22  3.000
 3D4  H7   CAI  CAJ  120.18  3.000
 3D4  CAK  CAI  CAJ  119.60  3.000
 3D4  H8   CAJ  CAN  119.82  3.000
 3D4  H8   CAJ  CAI  120.07  3.000
 3D4  CAN  CAJ  CAI  120.11  3.000
 3D4  H9   CAK  CAO  119.72  3.000
 3D4  H9   CAK  CAI  120.17  3.000
 3D4  CAO  CAK  CAI  120.11  3.000
 3D4  H10  CAL  CAP  121.03  3.000
 3D4  H10  CAL  CAM  120.38  3.000
 3D4  CAP  CAL  CAM  118.59  3.000
 3D4  H11  CAM  NBC  116.67  3.000
 3D4  H11  CAM  CAL  120.43  3.000
 3D4  NBC  CAM  CAL  122.90  3.000
 3D4  H12  CAN  CBM  119.56  3.000
 3D4  H12  CAN  CAJ  119.62  3.000
 3D4  CBM  CAN  CAJ  120.82  3.000
 3D4  H13  CAO  CBM  119.69  3.000
 3D4  H13  CAO  CAK  119.52  3.000
 3D4  CBM  CAO  CAK  120.79  3.000
 3D4  H14  CAP  CBO  120.47  3.000
 3D4  H14  CAP  CAL  120.06  3.000
 3D4  CBO  CAP  CAL  119.47  3.000
 3D4  H15  CAQ  CBL  119.48  3.000
 3D4  H15  CAQ  CAS  119.64  3.000
 3D4  CBL  CAQ  CAS  120.88  3.000
 3D4  H16  CAR  CBL  119.68  3.000
 3D4  H16  CAR  CAT  119.31  3.000
 3D4  CBL  CAR  CAT  121.01  3.000
 3D4  H17  CAS  CBN  119.99  3.000
 3D4  H17  CAS  CAQ  119.13  3.000
 3D4  CBN  CAS  CAQ  120.86  3.000
 3D4  H18  CAT  CBN  120.01  3.000
 3D4  H18  CAT  CAR  119.22  3.000
 3D4  CBN  CAT  CAR  120.76  3.000
 3D4  H19  CAU  NBC  116.04  3.000
 3D4  H19  CAU  CBO  119.84  3.000
 3D4  NBC  CAU  CBO  124.11  3.000
 3D4  H21  CAZ  H20  106.47  3.000
 3D4  H21  CAZ  NBD  110.79  3.000
 3D4  H20  CAZ  NBD  111.32  3.000
 3D4  H21  CAZ  CBI  110.03  3.000
 3D4  H20  CAZ  CBI  108.04  3.000
 3D4  NBD  CAZ  CBI  110.09  3.000
 3D4  NBD  C    O    122.79  3.000
 3D4  O    C    CA   121.42  3.000
 3D4  NBD  C    CA   115.76  3.000
 3D4  H24  OAG  CBK  107.56  3.000
 3D4  H25  OAH  CBP  108.41  3.000
 3D4  H27  CB   H26  106.20  3.000
 3D4  H27  CB   CG   109.41  3.000
 3D4  H26  CB   CG   110.08  3.000
 3D4  H27  CB   CA   109.23  3.000
 3D4  H26  CB   CA   108.72  3.000
 3D4  CG   CB   CA   112.97  3.000
 3D4  H29  CBA  H28  106.27  3.000
 3D4  H29  CBA  CBL  108.87  3.000
 3D4  H28  CBA  CBL  109.51  3.000
 3D4  H29  CBA  N    113.87  3.000
 3D4  H28  CBA  N    107.80  3.000
 3D4  CBL  CBA  N    110.38  3.000
 3D4  H31  CBB  H30  107.22  3.000
 3D4  H31  CBB  CBR  108.44  3.000
 3D4  H30  CBB  CBR  108.72  3.000
 3D4  H31  CBB  CBM  109.82  3.000
 3D4  H30  CBB  CBM  110.16  3.000
 3D4  CBR  CBB  CBM  112.32  3.000
 3D4  CBR  CBH  OAD  121.84  3.000
 3D4  CBR  CBH  NAC  114.62  3.000
 3D4  OAD  CBH  NAC  123.43  3.000
 3D4  NBF  CBI  OAE  124.28  3.000
 3D4  NBF  CBI  CAZ  113.73  3.000
 3D4  OAE  CBI  CAZ  121.99  3.000
 3D4  H32  CBK  NBG  111.82  3.000
 3D4  H32  CBK  CBS  107.90  3.000
 3D4  NBG  CBK  CBS  109.79  3.000
 3D4  H32  CBK  OAG  105.06  3.000
 3D4  CBS  CBK  OAG  112.11  3.000
 3D4  NBG  CBK  OAG  110.10  3.000
 3D4  CBA  CBL  CAR  121.11  3.000
 3D4  CAR  CBL  CAQ  118.31  3.000
 3D4  CBA  CBL  CAQ  120.57  3.000
 3D4  CBB  CBM  CAO  120.97  3.000
 3D4  CAO  CBM  CAN  118.56  3.000
 3D4  CBB  CBM  CAN  120.45  3.000
 3D4  CBO  CBN  CAT  120.81  3.000
 3D4  CAT  CBN  CAS  118.18  3.000
 3D4  CBO  CBN  CAS  121.00  3.000
 3D4  CBN  CBO  CAU  121.24  3.000
 3D4  CBN  CBO  CAP  121.92  3.000
 3D4  CAU  CBO  CAP  116.84  3.000
 3D4  H33  CBP  CBS  108.40  3.000
 3D4  H33  CBP  OAH  110.37  3.000
 3D4  CBS  CBP  OAH  109.73  3.000
 3D4  H33  CBP  CAA  108.33  3.000
 3D4  OAH  CBP  CAA  107.27  3.000
 3D4  CBS  CBP  CAA  112.73  3.000
 3D4  H34  CBR  NBG  111.54  3.000
 3D4  H34  CBR  CBH  109.17  3.000
 3D4  NBG  CBR  CBH  110.63  3.000
 3D4  H34  CBR  CBB  107.94  3.000
 3D4  NBG  CBR  CBB  110.13  3.000
 3D4  CBH  CBR  CBB  107.30  3.000
 3D4  H35  CBS  NBF  107.48  3.000
 3D4  H35  CBS  CBP  107.50  3.000
 3D4  NBF  CBS  CBP  108.76  3.000
 3D4  H35  CBS  CBK  107.97  3.000
 3D4  CBP  CBS  CBK  113.68  3.000
 3D4  NBF  CBS  CBK  111.19  3.000
 3D4  CAU  NBC  CAM  118.09  3.000
 3D4  H36  NBD  C    120.34  3.000
 3D4  H36  NBD  CAZ  117.26  3.000
 3D4  C    NBD  CAZ  122.40  3.000
 3D4  H37  NBF  CBS  117.71  3.000
 3D4  H37  NBF  CBI  117.52  3.000
 3D4  CBS  NBF  CBI  124.23  3.000
 3D4  H38  NBG  CBR  110.35  3.000
 3D4  H38  NBG  CBK  110.35  3.000
 3D4  CBR  NBG  CBK  114.78  3.000
 3D4  H41  CG   H40  106.28  3.000
 3D4  H41  CG   CD   109.92  3.000
 3D4  H40  CG   CD   109.40  3.000
 3D4  H41  CG   CB   109.35  3.000
 3D4  H40  CG   CB   109.00  3.000
 3D4  CD   CG   CB   112.69  3.000
 3D4  H43  CD   H42  106.37  3.000
 3D4  H43  CD   CE   109.07  3.000
 3D4  H42  CD   CE   109.32  3.000
 3D4  H43  CD   CG   110.09  3.000
 3D4  H42  CD   CG   109.26  3.000
 3D4  CE   CD   CG   112.54  3.000
 3D4  H45  CE   H44  106.07  3.000
 3D4  H45  CE   NZ   113.51  3.000
 3D4  H44  CE   NZ   108.16  3.000
 3D4  H45  CE   CD   108.79  3.000
 3D4  H44  CE   CD   108.94  3.000
 3D4  NZ   CE   CD   111.17  3.000
 3D4  H47  NZ   H46  105.51  3.000
 3D4  H47  NZ   CE   109.16  3.000
 3D4  H46  NZ   CE   109.50  3.000
 3D4  H6   CAA  H5   108.14  3.000
 3D4  H6   CAA  H4   108.19  3.000
 3D4  H5   CAA  H4   107.15  3.000
 3D4  H6   CAA  CBP  111.74  3.000
 3D4  H5   CAA  CBP  111.49  3.000
 3D4  H4   CAA  CBP  109.96  3.000
 3D4  H23  NAC  H22  117.33  3.000
 3D4  H23  NAC  CBH  121.97  3.000
 3D4  H22  NAC  CBH  120.59  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
 3D4  CONST_01  CBM  CAN  CAJ  CAI     0.00   0.0  0
 3D4  CONST_02  CBM  CAO  CAK  CAI     0.00   0.0  0
 3D4  CONST_03  CAO  CBM  CAN  CAJ     0.00   0.0  0
 3D4  CONST_04  CAO  CAK  CAI  CAJ     0.00   0.0  0
 3D4  CONST_05  CAN  CAJ  CAI  CAK     0.00   0.0  0
 3D4  CONST_06  CAN  CBM  CAO  CAK     0.00   0.0  0
 3D4  CONST_07  CAU  NBC  CAM  CAL     0.00   0.0  0
 3D4  CONST_08  CAU  CBO  CAP  CAL     0.00   0.0  0
 3D4  CONST_09  CBN  CBO  CAP  CAL   180.00   0.0  0
 3D4  CONST_10  CBO  CAU  NBC  CAM     0.00   0.0  0
 3D4  CONST_11  CBO  CAP  CAL  CAM     0.00   0.0  0
 3D4  CONST_12  NBC  CAU  CBO  CAP     0.00   0.0  0
 3D4  CONST_15  NBC  CAM  CAL  CAP     0.00   0.0  0
 3D4  CONST_16  CBO  CBN  CAS  CAQ   180.00   0.0  0
 3D4  CONST_17  CAT  CBN  CAS  CAQ     0.00   0.0  0
 3D4  CONST_18  CAT  CAR  CBL  CAQ     0.00   0.0  0
 3D4  CONST_19  CAS  CAQ  CBL  CAR     0.00   0.0  0
 3D4  CONST_20  CAS  CBN  CAT  CAR     0.00   0.0  0
 3D4  CONST_21  CBO  CBN  CAT  CAR   180.00   0.0  0
 3D4  CONST_24  CBN  CAS  CAQ  CBL     0.00   0.0  0
 3D4  CONST_25  CBN  CAT  CAR  CBL     0.00   0.0  0
 3D4  CONST_26  NBC  CAU  CBO  CBN   180.00   0.0  0
 3D4  CONST_27  CBB  CBM  CAN  CAJ   180.00   0.0  0
 3D4  CONST_28  CBB  CBM  CAO  CAK   180.00   0.0  0
 3D4  CONST_29  CBA  CBL  CAQ  CAS   180.00   0.0  0
 3D4  CONST_30  CBA  CBL  CAR  CAT   180.00   0.0  0
 3D4  CONST_31  H12  CAN  CAJ  CAI   180.00   0.0  0
 3D4  CONST_32  H13  CAO  CAK  CAI   180.00   0.0  0
 3D4  CONST_33  H9   CAK  CAI  CAJ   180.00   0.0  0
 3D4  CONST_34  H8   CAJ  CAI  CAK   180.00   0.0  0
 3D4  CONST_35  H19  CAU  NBC  CAM   180.00   0.0  0
 3D4  CONST_36  H14  CAP  CAL  CAM   180.00   0.0  0
 3D4  CONST_37  H7   CAI  CAJ  CAN   180.00   0.0  0
 3D4  CONST_38  H11  CAM  CAL  CAP   180.00   0.0  0
 3D4  CONST_39  H16  CAR  CBL  CAQ   180.00   0.0  0
 3D4  CONST_40  H15  CAQ  CBL  CAR   180.00   0.0  0
 3D4  CONST_41  H18  CAT  CBN  CAS   180.00   0.0  0
 3D4  CONST_42  H17  CAS  CBN  CAT   180.00   0.0  0
 3D4  CONST_43  H10  CAL  CAP  CBO   180.00   0.0  0
 3D4  CONST_44  CAZ  NBD  C    CA    180.00   0.0  0
 3D4  CONST_45  O    C    NBD  CAZ     0.00   0.0  0
 3D4  CONST_46  CBS  NBF  CBI  CAZ   180.00   0.0  0
 3D4  CONST_47  CBS  NBF  CBI  OAE     0.00   0.0  0
 3D4  CONST_48  H36  NBD  C    CA      0.00   0.0  0
 3D4  CONST_49  H37  NBF  CBI  CAZ     0.00   0.0  0
 3D4  CONST_50  H22  NAC  CBH  OAD     0.00   0.0  0
 3D4  CONST_51  H23  NAC  CBH  OAD   180.00   0.0  0
 3D4  Var_01    CAQ  CBL  CBA  N      52.31  30.0  2
 3D4  Var_02    CBR  CBB  CBM  CAN    79.51  30.0  2
 3D4  Var_03    CBL  CBA  N    CA   -178.17  30.0  3
 3D4  Var_04    CD   CG   CB   CA    176.40  30.0  1
 3D4  Var_05    CBI  CAZ  NBD  C    -169.83  30.0  3
 3D4  Var_06    NBD  CAZ  CBI  OAE   -11.52  30.0  1
 3D4  Var_07    CE   CD   CG   CB    178.42  30.0  1
 3D4  Var_08    NZ   CE   CD   CG    179.89  30.0  1
 3D4  Var_09    H46  NZ   CE   CD    177.17  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
 3D4  chir_01  CA   CB   C    N    negativ
 3D4  chir_02  CBK  NBG  CBS  OAG  negativ
 3D4  chir_03  CBP  OAH  CBS  CAA  negativ
 3D4  chir_04  CBR  NBG  CBB  CBH  positiv
 3D4  chir_05  CBS  NBF  CBK  CBP  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
 3D4  plan-1  CAI  0.020
 3D4  plan-1  CAJ  0.020
 3D4  plan-1  CAK  0.020
 3D4  plan-1  CAN  0.020
 3D4  plan-1  CAO  0.020
 3D4  plan-1  CBB  0.020
 3D4  plan-1  CBM  0.020
 3D4  plan-1  H7   0.020
 3D4  plan-1  H8   0.020
 3D4  plan-1  H9   0.020
 3D4  plan-1  H12  0.020
 3D4  plan-1  H13  0.020
 3D4  plan-2  CAQ  0.020
 3D4  plan-2  CAR  0.020
 3D4  plan-2  CAS  0.020
 3D4  plan-2  CAT  0.020
 3D4  plan-2  CBA  0.020
 3D4  plan-2  CBL  0.020
 3D4  plan-2  CBN  0.020
 3D4  plan-2  CBO  0.020
 3D4  plan-2  H15  0.020
 3D4  plan-2  H16  0.020
 3D4  plan-2  H17  0.020
 3D4  plan-2  H18  0.020
 3D4  plan-3  CAL  0.020
 3D4  plan-3  CAM  0.020
 3D4  plan-3  CAP  0.020
 3D4  plan-3  CAU  0.020
 3D4  plan-3  CBN  0.020
 3D4  plan-3  CBO  0.020
 3D4  plan-3  NBC  0.020
 3D4  plan-3  H10  0.020
 3D4  plan-3  H11  0.020
 3D4  plan-3  H14  0.020
 3D4  plan-3  H19  0.020
 3D4  plan-4  CA   0.020
 3D4  plan-4  CAZ  0.020
 3D4  plan-4  C    0.020
 3D4  plan-4  O    0.020
 3D4  plan-4  NBD  0.020
 3D4  plan-4  H36  0.020
 3D4  plan-5  CBH  0.020
 3D4  plan-5  CBR  0.020
 3D4  plan-5  H22  0.020
 3D4  plan-5  H23  0.020
 3D4  plan-5  NAC  0.020
 3D4  plan-5  OAD  0.020
 3D4  plan-6  CAZ  0.020
 3D4  plan-6  CBI  0.020
 3D4  plan-6  CBS  0.020
 3D4  plan-6  NBF  0.020
 3D4  plan-6  H37  0.020
 3D4  plan-6  OAE  0.020

