# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 08:40:41 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
#
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
 4RL  4RL  N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine  ligand  82  41  .  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_4RL
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
 4RL  C1   C  C      0   0.575  -1.2341   2.1734  -1.0787
 4RL  C2   C  C      0   0.533  -0.8935   2.0943   1.7864
 4RL  C3   C  CH1    0  -0.241  -2.0228   1.3558   1.0993
 4RL  C4   C  CH1    0  -0.202   0.1431   2.3140  -0.4541
 4RL  N5   N  NH1    0  -0.631   3.0899   0.1422  -0.1493
 4RL  C8   C  CH1    0  -0.226  -3.5590  -2.3988  -1.2128
 4RL  C9   C  C      0   0.572  -2.4751  -1.4618  -0.7075
 4RL  C10  C  CH2    0  -0.592  -3.1933  -3.8305  -0.8074
 4RL  C13  C  CR16   0  -0.230  -4.6627   5.3506   0.1678
 4RL  C14  C  CR16   0  -0.294  -3.9494   4.2856  -0.3604
 4RL  C15  C  CR6    0   0.136  -4.3826   2.9754  -0.1620
 4RL  C16  C  CR16   0  -0.312  -5.5402   2.7554   0.5761
 4RL  C17  C  CR16   0  -0.239  -6.2598   3.8214   1.1043
 4RL  C20  C  C      0   0.575   5.2315  -0.8613  -0.6651
 4RL  C21  C  CH1    0  -0.214   4.5608  -0.4736   1.7550
 4RL  C22  C  CH2    0  -0.432   4.1669  -1.9465   1.8871
 4RL  C23  C  CH3    0  -0.670   3.7574   0.4268   2.6875
 4RL  C24  C  CH3    0  -0.667   4.3236  -2.4975   3.2990
 4RL  C27  C  CH3    0  -0.640   7.4926  -1.3286  -2.7627
 4RL  C28  C  CH3    0  -0.642   7.3952  -3.0517  -0.9299
 4RL  C26  C  CH3    0  -0.682   8.9263  -1.0948  -0.7385
 4RL  N6   N  NH1    0  -0.648   6.5615  -0.7635  -0.5481
 4RL  C19  C  CH1    0  -0.230   4.4541   0.0396   0.2996
 4RL  C5   C  CH2    0  -0.598   1.0414   1.1554  -0.8908
 4RL  O1   O  O      0  -0.486  -1.3764   2.4372  -2.2620
 4RL  N1   N  NH1    0  -0.626   0.0940   2.4952   0.9794
 4RL  O2   O  O      0  -0.472  -0.8868   2.2453   2.9971
 4RL  C6   C  CH2    0  -0.268  -1.7369  -0.1563   1.2354
 4RL  N3   N  NH1    0  -0.642  -2.6789  -0.9828   0.5373
 4RL  O4   O  O      0  -0.480  -1.4771  -1.2055  -1.3638
 4RL  N4   N  NH2    0  -0.789  -3.7343  -2.1910  -2.6382
 4RL  C18  C  C      0   0.424  -4.2660  -4.8900  -1.1351
 4RL  O5   O  OC    -1  -0.617  -3.9157  -6.0768  -0.9900
 4RL  O7   O  O      0  -0.601  -5.3919  -4.4872  -1.4926
 4RL  N2   N  NT     0  -0.457  -2.2364   1.7882  -0.2693
 4RL  C11  C  CH2    0  -0.411  -3.6151   1.8143  -0.7414
 4RL  C12  C  CR16   0  -0.260  -5.8219   5.1215   0.9016
 4RL  H1   H  HCH1   0   0.303  -2.9333   1.5883   1.6559
 4RL  H2   H  HCH1   0   0.315   0.5531   3.2338  -0.8738
 4RL  H3   H  HNH1   0   0.399   2.6387  -0.7097  -0.4440
 4RL  H4   H  HCH1   0   0.238  -4.5032  -2.1368  -0.7257
 4RL  H5   H  HCH2   0   0.231  -2.2502  -4.1149  -1.2859
 4RL  H6   H  HCH2   0   0.236  -3.0024  -3.8795   0.2714
 4RL  H8   H  HCR6   0   0.252  -3.0549   4.4808  -0.9397
 4RL  H9   H  HCR6   0   0.254  -5.8855   1.7412   0.7403
 4RL  H10  H  HCR6   0   0.259  -7.1588   3.6326   1.6769
 4RL  H11  H  HCH1   0   0.233   5.6172  -0.3844   2.0352
 4RL  H12  H  HCH2   0   0.215   3.1313  -2.0846   1.5586
 4RL  H13  H  HCH2   0   0.232   4.7846  -2.5510   1.2173
 4RL  H14  H  HCH3   0   0.249   3.9814   0.2105   3.7312
 4RL  H15  H  HCH3   0   0.235   3.9830   1.4800   2.5177
 4RL  H16  H  HCH3   0   0.213   2.6837   0.2896   2.5472
 4RL  H17  H  HCH3   0   0.220   5.3360  -2.3366   3.6752
 4RL  H18  H  HCH3   0   0.227   3.6323  -2.0350   4.0034
 4RL  H19  H  HCH3   0   0.236   4.1330  -3.5709   3.3162
 4RL  H20  H  HCH3   0   0.240   6.5417  -1.6567  -3.1786
 4RL  H21  H  HCH3   0   0.228   7.6222  -0.2702  -2.9939
 4RL  H22  H  HCH3   0   0.228   8.2884  -1.8811  -3.2649
 4RL  H23  H  HCH3   0   0.232   8.2010  -3.6281  -1.3873
 4RL  H24  H  HCH3   0   0.227   7.4348  -3.2170   0.1480
 4RL  H25  H  HCH3   0   0.237   6.4495  -3.4414  -1.3023
 4RL  H26  H  HCH3   0   0.240   9.0777  -0.0318  -0.9373
 4RL  H27  H  HCH3   0   0.240   9.0251  -1.2608   0.3362
 4RL  H28  H  HCH3   0   0.246   9.7259  -1.6436  -1.2354
 4RL  H29  H  HNH1   0   0.406   6.9141  -0.0732   0.0969
 4RL  H30  H  HCH1   0   0.295   4.8845   1.0426   0.2708
 4RL  H31  H  HCH2   0   0.274   0.6043   0.1949  -0.6184
 4RL  H32  H  HCH2   0   0.313   1.1102   1.1610  -1.9823
 4RL  H33  H  HNH1   0   0.406   0.8773   2.9724   1.4033
 4RL  H34  H  HCH2   0   0.246  -0.7357  -0.3846   0.8720
 4RL  H35  H  HCH2   0   0.289  -1.7609  -0.4106   2.2951
 4RL  H36  H  HNH1   0   0.405  -3.5249  -1.2424   1.0184
 4RL  H37  H  HNH2   0   0.332  -2.8801  -2.4448  -3.1207
 4RL  H38  H  HNH2   0   0.347  -4.4398  -2.8474  -2.9483
 4RL  H41  H  HCH2   0   0.264  -4.1024   0.8785  -0.4724
 4RL  H42  H  HCH2   0   0.288  -3.6039   1.8634  -1.8287
 4RL  H43  H  HCR6   0   0.250  -6.3789   5.9542   1.3115
 4RL  C7   C  C      0   0.583   2.4420   1.3027  -0.3331
 4RL  O6   O  O      0  -0.508   4.6522  -1.6129  -1.4355
 4RL  O3   O  O      0  -0.513   2.9217   2.3999  -0.0860
 4RL  C25  C  CT     0   0.091   7.5681  -1.5674  -1.2541
 4RL  H7   H  HCR6   0   0.247  -4.3162   6.3628   0.0045

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
 4RL  C28  C25  single    1.529  0.020  1.529
 4RL  C24  C22  single    1.524  0.020  1.524
 4RL  C27  C25  single    1.529  0.020  1.529
 4RL  C25  N6   single    1.469  0.020  1.469
 4RL  C25  C26  single    1.528  0.020  1.528
 4RL  N6   C20  single    1.339  0.020  1.339
 4RL  C22  C21  single    1.530  0.020  1.530
 4RL  C20  O6   double    1.222  0.020  1.222
 4RL  C20  C19  single    1.532  0.020  1.532
 4RL  C21  C19  single    1.547  0.020  1.547
 4RL  C21  C23  single    1.525  0.020  1.525
 4RL  C19  N5   single    1.440  0.020  1.440
 4RL  N5   C7   single    1.342  0.020  1.342
 4RL  O3   C7   double    1.223  0.020  1.223
 4RL  C7   C5   single    1.515  0.020  1.515
 4RL  C5   C4   single    1.530  0.020  1.530
 4RL  C4   C1   single    1.519  0.020  1.519
 4RL  C4   N1   single    1.446  0.020  1.446
 4RL  O1   C1   double    1.221  0.020  1.221
 4RL  C1   N2   single    1.345  0.020  1.345
 4RL  N1   C2   single    1.337  0.020  1.337
 4RL  N2   C3   single    1.451  0.020  1.451
 4RL  N2   C11  single    1.458  0.020  1.458
 4RL  C2   C3   single    1.514  0.020  1.514
 4RL  C2   O2   double    1.220  0.020  1.220
 4RL  C3   C6   single    1.545  0.020  1.545
 4RL  C11  C15  single    1.508  0.020  1.508
 4RL  C15  C14  aromatic  1.394  0.020  1.394
 4RL  C15  C16  aromatic  1.390  0.020  1.390
 4RL  C6   N3   single    1.434  0.020  1.434
 4RL  O7   C18  deloc     1.248  0.020  1.248
 4RL  N3   C9   single    1.349  0.020  1.349
 4RL  C14  C13  aromatic  1.386  0.020  1.386
 4RL  C16  C17  aromatic  1.390  0.020  1.390
 4RL  C8   C9   single    1.519  0.020  1.519
 4RL  C8   N4   single    1.451  0.020  1.451
 4RL  C8   C10  single    1.532  0.020  1.532
 4RL  C9   O4   double    1.222  0.020  1.222
 4RL  C18  O5   deloc     1.246  0.020  1.246
 4RL  C18  C10  single    1.543  0.020  1.543
 4RL  C13  C12  aromatic  1.391  0.020  1.391
 4RL  C17  C12  aromatic  1.387  0.020  1.387
 4RL  C3   H1   single    0.970  0.020  1.090
 4RL  C4   H2   single    0.970  0.020  1.090
 4RL  N5   H3   single    0.860  0.020  1.020
 4RL  C8   H4   single    0.970  0.020  1.090
 4RL  C10  H5   single    0.970  0.020  1.090
 4RL  C10  H6   single    0.970  0.020  1.090
 4RL  C13  H7   single    0.930  0.020  1.080
 4RL  C14  H8   single    0.930  0.020  1.080
 4RL  C16  H9   single    0.930  0.020  1.080
 4RL  C17  H10  single    0.930  0.020  1.080
 4RL  C21  H11  single    0.970  0.020  1.090
 4RL  C22  H12  single    0.970  0.020  1.090
 4RL  C22  H13  single    0.970  0.020  1.090
 4RL  C23  H14  single    0.970  0.020  1.090
 4RL  C23  H15  single    0.970  0.020  1.090
 4RL  C23  H16  single    0.970  0.020  1.090
 4RL  C24  H17  single    0.970  0.020  1.090
 4RL  C24  H18  single    0.970  0.020  1.090
 4RL  C24  H19  single    0.970  0.020  1.090
 4RL  C27  H20  single    0.970  0.020  1.090
 4RL  C27  H21  single    0.970  0.020  1.090
 4RL  C27  H22  single    0.970  0.020  1.090
 4RL  C28  H23  single    0.970  0.020  1.090
 4RL  C28  H24  single    0.970  0.020  1.090
 4RL  C28  H25  single    0.970  0.020  1.090
 4RL  C26  H26  single    0.970  0.020  1.090
 4RL  C26  H27  single    0.970  0.020  1.090
 4RL  C26  H28  single    0.970  0.020  1.090
 4RL  N6   H29  single    0.860  0.020  1.020
 4RL  C19  H30  single    0.970  0.020  1.090
 4RL  C5   H31  single    0.970  0.020  1.090
 4RL  C5   H32  single    0.970  0.020  1.090
 4RL  N1   H33  single    0.860  0.020  1.020
 4RL  C6   H34  single    0.970  0.020  1.090
 4RL  C6   H35  single    0.970  0.020  1.090
 4RL  N3   H36  single    0.860  0.020  1.020
 4RL  N4   H37  single    0.890  0.020  1.040
 4RL  N4   H38  single    0.890  0.020  1.040
 4RL  C11  H41  single    0.970  0.020  1.090
 4RL  C11  H42  single    0.970  0.020  1.090
 4RL  C12  H43  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
 4RL  N2   C1   O1   123.96  3.000
 4RL  N2   C1   C4   117.05  3.000
 4RL  O1   C1   C4   118.97  3.000
 4RL  O2   C2   N1   123.91  3.000
 4RL  O2   C2   C3   120.98  3.000
 4RL  N1   C2   C3   115.04  3.000
 4RL  H1   C3   N2   107.13  3.000
 4RL  H1   C3   C6   108.53  3.000
 4RL  N2   C3   C6   113.70  3.000
 4RL  H1   C3   C2   106.66  3.000
 4RL  C6   C3   C2   107.42  3.000
 4RL  N2   C3   C2   113.10  3.000
 4RL  H2   C4   N1   106.77  3.000
 4RL  H2   C4   C5   107.94  3.000
 4RL  N1   C4   C5   113.45  3.000
 4RL  H2   C4   C1   105.11  3.000
 4RL  N1   C4   C1   112.87  3.000
 4RL  C5   C4   C1   110.18  3.000
 4RL  H3   N5   C19  117.06  3.000
 4RL  H3   N5   C7   118.35  3.000
 4RL  C19  N5   C7   124.18  3.000
 4RL  H4   C8   N4   107.39  3.000
 4RL  H4   C8   C10  108.17  3.000
 4RL  N4   C8   C10  114.99  3.000
 4RL  H4   C8   C9   108.66  3.000
 4RL  C10  C8   C9   108.54  3.000
 4RL  N4   C8   C9   108.94  3.000
 4RL  O4   C9   N3   122.99  3.000
 4RL  O4   C9   C8   122.25  3.000
 4RL  N3   C9   C8   114.71  3.000
 4RL  H6   C10  H5   105.56  3.000
 4RL  H6   C10  C18  107.41  3.000
 4RL  H5   C10  C18  109.13  3.000
 4RL  H6   C10  C8   110.09  3.000
 4RL  H5   C10  C8   109.43  3.000
 4RL  C18  C10  C8   114.80  3.000
 4RL  H7   C13  C12  120.03  3.000
 4RL  H7   C13  C14  119.75  3.000
 4RL  C12  C13  C14  120.22  3.000
 4RL  H8   C14  C15  120.13  3.000
 4RL  H8   C14  C13  119.35  3.000
 4RL  C15  C14  C13  120.52  3.000
 4RL  C11  C15  C16  120.40  3.000
 4RL  C16  C15  C14  118.88  3.000
 4RL  C11  C15  C14  120.72  3.000
 4RL  H9   C16  C17  119.66  3.000
 4RL  H9   C16  C15  119.59  3.000
 4RL  C17  C16  C15  120.75  3.000
 4RL  H10  C17  C12  120.20  3.000
 4RL  H10  C17  C16  119.81  3.000
 4RL  C12  C17  C16  119.99  3.000
 4RL  C19  C20  N6   113.96  3.000
 4RL  C19  C20  O6   121.20  3.000
 4RL  N6   C20  O6   124.81  3.000
 4RL  H11  C21  C19  106.25  3.000
 4RL  H11  C21  C23  107.65  3.000
 4RL  C19  C21  C23  110.06  3.000
 4RL  H11  C21  C22  107.71  3.000
 4RL  C23  C21  C22  112.33  3.000
 4RL  C19  C21  C22  112.50  3.000
 4RL  H13  C22  H12  106.30  3.000
 4RL  H13  C22  C24  108.03  3.000
 4RL  H12  C22  C24  109.24  3.000
 4RL  H13  C22  C21  109.50  3.000
 4RL  H12  C22  C21  109.81  3.000
 4RL  C24  C22  C21  113.68  3.000
 4RL  H16  C23  H15  107.75  3.000
 4RL  H16  C23  H14  107.48  3.000
 4RL  H15  C23  H14  107.37  3.000
 4RL  H16  C23  C21  111.43  3.000
 4RL  H15  C23  C21  111.48  3.000
 4RL  H14  C23  C21  111.12  3.000
 4RL  H19  C24  H18  107.26  3.000
 4RL  H19  C24  H17  107.56  3.000
 4RL  H18  C24  H17  107.63  3.000
 4RL  H19  C24  C22  110.65  3.000
 4RL  H18  C24  C22  112.34  3.000
 4RL  H17  C24  C22  111.18  3.000
 4RL  H22  C27  H21  107.88  3.000
 4RL  H22  C27  H20  107.98  3.000
 4RL  H21  C27  H20  108.37  3.000
 4RL  H22  C27  C25  109.81  3.000
 4RL  H21  C27  C25  110.77  3.000
 4RL  H20  C27  C25  111.90  3.000
 4RL  H25  C28  H24  108.37  3.000
 4RL  H25  C28  H23  108.00  3.000
 4RL  H24  C28  H23  107.89  3.000
 4RL  H25  C28  C25  111.91  3.000
 4RL  H24  C28  C25  110.63  3.000
 4RL  H23  C28  C25  109.90  3.000
 4RL  H28  C26  H27  107.81  3.000
 4RL  H28  C26  H26  107.79  3.000
 4RL  H27  C26  H26  108.34  3.000
 4RL  H28  C26  C25  110.04  3.000
 4RL  H27  C26  C25  111.45  3.000
 4RL  H26  C26  C25  111.28  3.000
 4RL  H29  N6   C25  116.26  3.000
 4RL  H29  N6   C20  116.96  3.000
 4RL  C25  N6   C20  126.78  3.000
 4RL  H30  C19  C21  107.60  3.000
 4RL  H30  C19  C20  108.88  3.000
 4RL  C21  C19  C20  111.25  3.000
 4RL  H30  C19  N5   107.44  3.000
 4RL  C21  C19  N5   112.48  3.000
 4RL  C20  C19  N5   109.05  3.000
 4RL  H32  C5   H31  106.21  3.000
 4RL  H32  C5   C7   107.99  3.000
 4RL  H31  C5   C7   111.37  3.000
 4RL  H32  C5   C4   108.54  3.000
 4RL  H31  C5   C4   111.14  3.000
 4RL  C7   C5   C4   111.36  3.000
 4RL  H33  N1   C4   116.67  3.000
 4RL  H33  N1   C2   117.45  3.000
 4RL  C4   N1   C2   125.88  3.000
 4RL  H35  C6   H34  107.19  3.000
 4RL  H35  C6   N3   108.92  3.000
 4RL  H34  C6   N3   108.69  3.000
 4RL  H35  C6   C3   108.05  3.000
 4RL  H34  C6   C3   110.23  3.000
 4RL  N3   C6   C3   113.55  3.000
 4RL  H36  N3   C6   117.87  3.000
 4RL  H36  N3   C9   118.43  3.000
 4RL  C6   N3   C9   123.67  3.000
 4RL  H38  N4   H37  106.21  3.000
 4RL  H38  N4   C8   106.99  3.000
 4RL  H37  N4   C8   109.27  3.000
 4RL  O7   C18  O5   126.47  3.000
 4RL  O5   C18  C10  115.72  3.000
 4RL  O7   C18  C10  117.80  3.000
 4RL  C11  N2   C3   116.75  3.000
 4RL  C11  N2   C1   120.33  3.000
 4RL  C3   N2   C1   122.92  3.000
 4RL  H42  C11  H41  106.87  3.000
 4RL  H42  C11  N2   108.34  3.000
 4RL  H41  C11  N2   109.14  3.000
 4RL  H42  C11  C15  110.76  3.000
 4RL  H41  C11  C15  109.82  3.000
 4RL  N2   C11  C15  111.77  3.000
 4RL  H43  C12  C17  120.22  3.000
 4RL  H43  C12  C13  120.13  3.000
 4RL  C17  C12  C13  119.65  3.000
 4RL  C5   C7   O3   121.63  3.000
 4RL  C5   C7   N5   114.38  3.000
 4RL  O3   C7   N5   123.99  3.000
 4RL  N6   C25  C26  106.12  3.000
 4RL  C26  C25  C28  109.22  3.000
 4RL  N6   C25  C28  110.60  3.000
 4RL  C26  C25  C27  109.18  3.000
 4RL  N6   C25  C27  110.78  3.000
 4RL  C28  C25  C27  110.80  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
 4RL  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 4RL  CONST_02  C16  C17  C12  C13     0.00   0.0  0
 4RL  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 4RL  CONST_04  C17  C12  C13  C14     0.00   0.0  0
 4RL  CONST_05  C12  C13  C14  C15     0.00   0.0  0
 4RL  CONST_06  C12  C17  C16  C15     0.00   0.0  0
 4RL  CONST_07  C4   C1   N2   C3      0.00   0.0  0
 4RL  CONST_08  C4   N1   C2   C3      0.00   0.0  0
 4RL  CONST_09  C11  C15  C14  C13   180.00   0.0  0
 4RL  CONST_10  C11  C15  C16  C17   180.00   0.0  0
 4RL  CONST_11  O1   C1   N2   C3    180.00   0.0  0
 4RL  CONST_12  C11  N2   C1   C4    180.00   0.0  0
 4RL  CONST_13  O2   C2   N1   C4    180.00   0.0  0
 4RL  CONST_14  H10  C17  C12  C13   180.00   0.0  0
 4RL  CONST_15  H9   C16  C15  C14   180.00   0.0  0
 4RL  CONST_16  H43  C12  C13  C14   180.00   0.0  0
 4RL  CONST_17  H7   C13  C14  C15   180.00   0.0  0
 4RL  CONST_18  H8   C14  C15  C16   180.00   0.0  0
 4RL  CONST_19  H33  N1   C2   C3    180.00   0.0  0
 4RL  CONST_20  C11  N2   C1   O1      0.00   0.0  0
 4RL  CONST_21  C25  N6   C20  O6      0.00   0.0  0
 4RL  CONST_22  C6   N3   C9   C8    180.00   0.0  0
 4RL  CONST_23  C19  C20  N6   C25   180.00   0.0  0
 4RL  CONST_24  O3   C7   N5   C19     0.00   0.0  0
 4RL  CONST_25  C5   C7   N5   C19   180.00   0.0  0
 4RL  CONST_26  O4   C9   N3   C6      0.00   0.0  0
 4RL  CONST_27  H29  N6   C20  O6    180.00   0.0  0
 4RL  CONST_28  H36  N3   C9   C8      0.00   0.0  0
 4RL  CONST_29  H3   N5   C7   O3    180.00   0.0  0
 4RL  Var_01    C15  C11  N2   C1   -104.67  30.0  3
 4RL  Var_02    N2   C11  C15  C14    58.22  30.0  2
 4RL  Var_03    C9   N3   C6   C3     95.47  30.0  3
 4RL  Var_04    N5   C7   C5   C4    152.03  30.0  1
 4RL  Var_05    O7   C18  C10  C8    -10.97  30.0  2
 4RL  Var_06    C28  C25  N6   C20   -59.95  30.0  3
 4RL  Var_07    H17  C24  C22  C21   -54.50  30.0  3
 4RL  Var_08    H23  C28  C25  C27    61.79  30.0  3
 4RL  Var_09    H26  C26  C25  C27    59.70  30.0  3
 4RL  Var_10    H20  C27  C25  C28    59.30  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
 4RL  chir_01  C3   N2   C2   C6   positiv
 4RL  chir_02  C4   N1   C5   C1   negativ
 4RL  chir_03  C8   C9   N4   C10  negativ
 4RL  chir_04  C21  C22  C19  C23  negativ
 4RL  chir_05  C19  N5   C21  C20  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
 4RL  plan-1  C10  0.020
 4RL  plan-1  C18  0.020
 4RL  plan-1  O5   0.020
 4RL  plan-1  O7   0.020
 4RL  plan-2  C13  0.020
 4RL  plan-2  C14  0.020
 4RL  plan-2  C15  0.020
 4RL  plan-2  C16  0.020
 4RL  plan-2  C17  0.020
 4RL  plan-2  C11  0.020
 4RL  plan-2  C12  0.020
 4RL  plan-2  H8   0.020
 4RL  plan-2  H9   0.020
 4RL  plan-2  H10  0.020
 4RL  plan-2  H43  0.020
 4RL  plan-2  H7   0.020
 4RL  plan-3  C20  0.020
 4RL  plan-3  N6   0.020
 4RL  plan-3  C19  0.020
 4RL  plan-3  H29  0.020
 4RL  plan-3  O6   0.020
 4RL  plan-3  C25  0.020
 4RL  plan-4  N5   0.020
 4RL  plan-4  C19  0.020
 4RL  plan-4  C5   0.020
 4RL  plan-4  H3   0.020
 4RL  plan-4  C7   0.020
 4RL  plan-4  O3   0.020
 4RL  plan-5  C8   0.020
 4RL  plan-5  C9   0.020
 4RL  plan-5  C6   0.020
 4RL  plan-5  N3   0.020
 4RL  plan-5  O4   0.020
 4RL  plan-5  H36  0.020
 4RL  plan-6  C2   0.020
 4RL  plan-6  C3   0.020
 4RL  plan-6  C4   0.020
 4RL  plan-6  N1   0.020
 4RL  plan-6  O2   0.020
 4RL  plan-6  H33  0.020
 4RL  plan-7  C1   0.020
 4RL  plan-7  C3   0.020
 4RL  plan-7  C4   0.020
 4RL  plan-7  O1   0.020
 4RL  plan-7  N2   0.020
 4RL  plan-7  C11  0.020

