# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 21:43:39 2021
#   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  83  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.609   6.7935  13.6430  23.1918
 4RL  C2   C  C     0   0.585   8.2388  12.6990  25.4406
 4RL  C3   C  CH1   0  -0.233   8.2590  14.1739  25.0361
 4RL  C4   C  CH1   0  -0.179   7.7771  12.4840  23.0644
 4RL  N5   N  NH1   0  -0.651   6.3539  11.3330  19.8844
 4RL  C8   C  CH1   0  -0.192  11.5235  14.3689  28.3384
 4RL  C9   C  C     0   0.535  10.0438  14.6206  28.0431
 4RL  C10  C  CH2   0  -0.588  12.0881  15.6337  28.9771
 4RL  C13  C  CR16  0  -0.240   4.3360  16.2284  27.8266
 4RL  C14  C  CR16  0  -0.299   5.0797  16.4011  26.6672
 4RL  C15  C  CR6   0   0.090   5.3766  15.3182  25.8460
 4RL  C16  C  CR16  0  -0.282   4.9193  14.0542  26.2064
 4RL  C17  C  CR16  0  -0.237   4.1792  13.8783  27.3676
 4RL  C20  C  C     0   0.570   4.8649  11.1755  18.0121
 4RL  C21  C  CH1   0  -0.235   7.3572  10.7345  17.7050
 4RL  C22  C  CH2   0  -0.431   7.4846  11.0923  16.2229
 4RL  C23  C  CH3   0  -0.664   7.1760   9.2292  17.8705
 4RL  C24  C  CH3   0  -0.677   7.8459  12.5443  15.9361
 4RL  C27  C  CH3   0  -0.644   3.1637  10.2073  15.6136
 4RL  C28  C  CH3   0  -0.686   3.1511  12.6441  15.0820
 4RL  C26  C  CH3   0  -0.642   1.9487  11.8294  17.1074
 4RL  N6   N  NH1   0  -0.651   4.4142  11.8540  16.9516
 4RL  C19  C  CH1   0  -0.186   6.2766  11.5514  18.4595
 4RL  C5   C  CH2   0  -0.635   7.2735  11.4296  22.1019
 4RL  O1   O  O     0  -0.470   5.8620  13.7897  22.4205
 4RL  N1   N  NH1   0  -0.652   7.9810  11.9148  24.3831
 4RL  O2   O  O     0  -0.457   8.4251  12.2950  26.5724
 4RL  C6   C  CH2   0  -0.288   8.4583  15.1021  26.2320
 4RL  N3   N  NH1   0  -0.628   9.7793  14.9130  26.7653
 4RL  O4   O  O     0  -0.498   9.2127  14.5900  28.9389
 4RL  N4   N  NH2   0  -0.814  12.2457  14.0439  27.1214
 4RL  C18  C  C     0   0.551  13.4362  15.4388  29.6197
 4RL  O5   O  OH1   0  -0.591  13.9243  16.5836  30.0799
 4RL  O7   O  O     0  -0.442  14.0105  14.3838  29.7274
 4RL  N2   N  NT    0  -0.493   7.0525  14.4482  24.2455
 4RL  C11  C  CH2   0  -0.389   6.1546  15.5392  24.5720
 4RL  C12  C  CR16  0  -0.267   3.8844  14.9644  28.1813
 4RL  H1   H  HCH1  0   0.302   9.1298  14.3145  24.3799
 4RL  H2   H  HCH1  0   0.301   8.7239  12.8845  22.6783
 4RL  H3   H  HNH1  0   0.399   5.7344  10.6408  20.2774
 4RL  H4   H  HCH1  0   0.255  11.5415  13.5653  29.0852
 4RL  H5   H  HCH2  0   0.291  12.1584  16.4330  28.2334
 4RL  H6   H  HCH2  0   0.305  11.4097  15.9976  29.7538
 4RL  H7   H  HCR6  0   0.256   4.1164  17.0811  28.4561
 4RL  H8   H  HCR6  0   0.253   5.4384  17.3889  26.4019
 4RL  H9   H  HCR6  0   0.243   5.1398  13.1946  25.5848
 4RL  H10  H  HCR6  0   0.257   3.8328  12.8890  27.6372
 4RL  H11  H  HCH1  0   0.244   8.3017  11.0187  18.1811
 4RL  H12  H  HCH2  0   0.219   6.5703  10.8171  15.6886
 4RL  H13  H  HCH2  0   0.236   8.2682  10.4537  15.8063
 4RL  H14  H  HCH3  0   0.229   7.0416   8.9375  18.9126
 4RL  H15  H  HCH3  0   0.222   6.3205   8.8579  17.3033
 4RL  H16  H  HCH3  0   0.234   8.0603   8.7082  17.5012
 4RL  H17  H  HCH3  0   0.240   8.0520  12.6881  14.8754
 4RL  H18  H  HCH3  0   0.213   7.0528  13.2463  16.2003
 4RL  H19  H  HCH3  0   0.229   8.7362  12.8453  16.4908
 4RL  H20  H  HCH3  0   0.241   3.2000   9.4396  16.3845
 4RL  H21  H  HCH3  0   0.229   2.2553  10.0553  15.0285
 4RL  H22  H  HCH3  0   0.229   4.0167  10.0680  14.9468
 4RL  H23  H  HCH3  0   0.241   3.1483  13.6627  15.4751
 4RL  H24  H  HCH3  0   0.238   4.0183  12.5304  14.4279
 4RL  H25  H  HCH3  0   0.247   2.2574  12.5195  14.4717
 4RL  H26  H  HCH3  0   0.241   1.8884  11.0850  17.8991
 4RL  H27  H  HCH3  0   0.229   1.9741  12.8194  17.5655
 4RL  H28  H  HCH3  0   0.227   1.0369  11.7626  16.5118
 4RL  H29  H  HNH1  0   0.401   4.9961  12.5992  16.6036
 4RL  H30  H  HCH1  0   0.280   6.4517  12.6143  18.2757
 4RL  H31  H  HCH2  0   0.282   6.2938  11.0571  22.4063
 4RL  H32  H  HCH2  0   0.306   7.9604  10.5770  22.1299
 4RL  H33  H  HNH1  0   0.410   7.9398  10.9133  24.5066
 4RL  H34  H  HCH2  0   0.272   8.3386  16.1397  25.9138
 4RL  H35  H  HCH2  0   0.273   7.7323  14.9084  27.0182
 4RL  H36  H  HNH1  0   0.401  10.5778  14.9291  26.1437
 4RL  H37  H  HNH2  0   0.366  13.2428  14.0363  27.2926
 4RL  H38  H  HNH2  0   0.361  12.0128  13.1040  26.8249
 4RL  H40  H  HOH1  0   0.482  14.7824  16.4321  30.5037
 4RL  H41  H  HCH2  0   0.276   6.7055  16.4797  24.6218
 4RL  H42  H  HCH2  0   0.298   5.4629  15.6433  23.7360
 4RL  H43  H  HCR6  0   0.256   3.3085  14.8254  29.0871
 4RL  C7   C  C     0   0.590   7.2576  11.9307  20.6726
 4RL  O6   O  O     0  -0.493   4.2414  10.2942  18.5887
 4RL  O3   O  O     0  -0.500   8.0508  12.7706  20.2711
 4RL  C25  C  CT    0   0.095   3.1677  11.6149  16.2103

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    1.527  0.020  1.527
 4RL  C24  C22  single    1.524  0.020  1.524
 4RL  C27  C25  single    1.529  0.020  1.529
 4RL  C25  N6   single    1.470  0.020  1.470
 4RL  C25  C26  single    1.529  0.020  1.529
 4RL  N6   C20  single    1.337  0.020  1.337
 4RL  C22  C21  single    1.530  0.020  1.530
 4RL  C20  O6   double    1.224  0.020  1.224
 4RL  C20  C19  single    1.528  0.020  1.528
 4RL  C21  C19  single    1.551  0.020  1.551
 4RL  C21  C23  single    1.525  0.020  1.525
 4RL  C19  N5   single    1.444  0.020  1.444
 4RL  N5   C7   single    1.340  0.020  1.340
 4RL  O3   C7   double    1.223  0.020  1.223
 4RL  C7   C5   single    1.515  0.020  1.515
 4RL  C5   C4   single    1.514  0.020  1.514
 4RL  C4   C1   single    1.525  0.020  1.525
 4RL  C4   N1   single    1.451  0.020  1.451
 4RL  O1   C1   double    1.218  0.020  1.218
 4RL  C1   N2   single    1.351  0.020  1.351
 4RL  N1   C2   single    1.342  0.020  1.342
 4RL  N2   C3   single    1.468  0.020  1.468
 4RL  N2   C11  single    1.450  0.020  1.450
 4RL  C2   C3   single    1.530  0.020  1.530
 4RL  C2   O2   double    1.216  0.020  1.216
 4RL  C3   C6   single    1.527  0.020  1.527
 4RL  C11  C15  single    1.509  0.020  1.509
 4RL  C15  C14  aromatic  1.391  0.020  1.391
 4RL  C15  C16  aromatic  1.392  0.020  1.392
 4RL  C6   N3   single    1.437  0.020  1.437
 4RL  O7   C18  double    1.206  0.020  1.206
 4RL  N3   C9   single    1.337  0.020  1.337
 4RL  C14  C13  aromatic  1.388  0.020  1.388
 4RL  C16  C17  aromatic  1.388  0.020  1.388
 4RL  C8   C9   single    1.530  0.020  1.530
 4RL  C8   N4   single    1.452  0.020  1.452
 4RL  C8   C10  single    1.525  0.020  1.525
 4RL  C9   O4   double    1.222  0.020  1.222
 4RL  C18  O5   single    1.327  0.020  1.327
 4RL  C18  C10  single    1.506  0.020  1.506
 4RL  C13  C12  aromatic  1.388  0.020  1.388
 4RL  C17  C12  aromatic  1.389  0.020  1.389
 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  O5   H40  single    0.850  0.020  0.980
 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   124.65  3.000
 4RL  N2   C1   C4   113.22  3.000
 4RL  O1   C1   C4   122.12  3.000
 4RL  O2   C2   N1   124.68  3.000
 4RL  O2   C2   C3   124.36  3.000
 4RL  N1   C2   C3   110.96  3.000
 4RL  H1   C3   N2   107.79  3.000
 4RL  H1   C3   C6   106.64  3.000
 4RL  N2   C3   C6   114.55  3.000
 4RL  H1   C3   C2   106.95  3.000
 4RL  C6   C3   C2   112.38  3.000
 4RL  N2   C3   C2   108.16  3.000
 4RL  H2   C4   N1   109.97  3.000
 4RL  H2   C4   C5   108.50  3.000
 4RL  N1   C4   C5   110.58  3.000
 4RL  H2   C4   C1   107.95  3.000
 4RL  N1   C4   C1   108.23  3.000
 4RL  C5   C4   C1   111.58  3.000
 4RL  H3   N5   C19  117.10  3.000
 4RL  H3   N5   C7   119.42  3.000
 4RL  C19  N5   C7   123.31  3.000
 4RL  H4   C8   N4   113.48  3.000
 4RL  H4   C8   C10  108.44  3.000
 4RL  N4   C8   C10  110.64  3.000
 4RL  H4   C8   C9   105.53  3.000
 4RL  C10  C8   C9   107.60  3.000
 4RL  N4   C8   C9   110.86  3.000
 4RL  O4   C9   N3   124.84  3.000
 4RL  O4   C9   C8   120.80  3.000
 4RL  N3   C9   C8   114.32  3.000
 4RL  H6   C10  H5   106.23  3.000
 4RL  H6   C10  C18  107.18  3.000
 4RL  H5   C10  C18  109.09  3.000
 4RL  H6   C10  C8   110.10  3.000
 4RL  H5   C10  C8   110.18  3.000
 4RL  C18  C10  C8   113.75  3.000
 4RL  H7   C13  C12  120.17  3.000
 4RL  H7   C13  C14  119.77  3.000
 4RL  C12  C13  C14  120.06  3.000
 4RL  H8   C14  C15  119.63  3.000
 4RL  H8   C14  C13  119.67  3.000
 4RL  C15  C14  C13  120.70  3.000
 4RL  C11  C15  C16  121.41  3.000
 4RL  C16  C15  C14  118.95  3.000
 4RL  C11  C15  C14  119.63  3.000
 4RL  H9   C16  C17  119.20  3.000
 4RL  H9   C16  C15  120.34  3.000
 4RL  C17  C16  C15  120.46  3.000
 4RL  H10  C17  C12  120.06  3.000
 4RL  H10  C17  C16  119.66  3.000
 4RL  C12  C17  C16  120.28  3.000
 4RL  C19  C20  N6   114.76  3.000
 4RL  C19  C20  O6   120.66  3.000
 4RL  N6   C20  O6   124.56  3.000
 4RL  H11  C21  C19  104.63  3.000
 4RL  H11  C21  C23  108.14  3.000
 4RL  C19  C21  C23  112.61  3.000
 4RL  H11  C21  C22  106.78  3.000
 4RL  C23  C21  C22  110.23  3.000
 4RL  C19  C21  C22  113.97  3.000
 4RL  H13  C22  H12  105.42  3.000
 4RL  H13  C22  C24  108.36  3.000
 4RL  H12  C22  C24  110.24  3.000
 4RL  H13  C22  C21  106.99  3.000
 4RL  H12  C22  C21  110.16  3.000
 4RL  C24  C22  C21  115.15  3.000
 4RL  H16  C23  H15  107.28  3.000
 4RL  H16  C23  H14  107.20  3.000
 4RL  H15  C23  H14  107.99  3.000
 4RL  H16  C23  C21  109.77  3.000
 4RL  H15  C23  C21  111.87  3.000
 4RL  H14  C23  C21  112.48  3.000
 4RL  H19  C24  H18  107.00  3.000
 4RL  H19  C24  H17  107.70  3.000
 4RL  H18  C24  H17  106.74  3.000
 4RL  H19  C24  C22  111.14  3.000
 4RL  H18  C24  C22  113.27  3.000
 4RL  H17  C24  C22  110.71  3.000
 4RL  H22  C27  H21  107.77  3.000
 4RL  H22  C27  H20  108.46  3.000
 4RL  H21  C27  H20  108.02  3.000
 4RL  H22  C27  C25  110.72  3.000
 4RL  H21  C27  C25  109.86  3.000
 4RL  H20  C27  C25  111.89  3.000
 4RL  H25  C28  H24  107.70  3.000
 4RL  H25  C28  H23  107.84  3.000
 4RL  H24  C28  H23  108.35  3.000
 4RL  H25  C28  C25  110.22  3.000
 4RL  H24  C28  C25  111.33  3.000
 4RL  H23  C28  C25  111.27  3.000
 4RL  H28  C26  H27  107.70  3.000
 4RL  H28  C26  H26  107.99  3.000
 4RL  H27  C26  H26  108.45  3.000
 4RL  H28  C26  C25  109.72  3.000
 4RL  H27  C26  C25  110.80  3.000
 4RL  H26  C26  C25  112.03  3.000
 4RL  H29  N6   C25  115.84  3.000
 4RL  H29  N6   C20  117.03  3.000
 4RL  C25  N6   C20  127.11  3.000
 4RL  H30  C19  C21  108.60  3.000
 4RL  H30  C19  C20  109.76  3.000
 4RL  C21  C19  C20  111.83  3.000
 4RL  H30  C19  N5   107.73  3.000
 4RL  C21  C19  N5   111.30  3.000
 4RL  C20  C19  N5   107.53  3.000
 4RL  H32  C5   H31  106.87  3.000
 4RL  H32  C5   C7   106.75  3.000
 4RL  H31  C5   C7   111.51  3.000
 4RL  H32  C5   C4   108.50  3.000
 4RL  H31  C5   C4   111.04  3.000
 4RL  C7   C5   C4   111.90  3.000
 4RL  H33  N1   C4   119.63  3.000
 4RL  H33  N1   C2   119.41  3.000
 4RL  C4   N1   C2   120.95  3.000
 4RL  H35  C6   H34  107.86  3.000
 4RL  H35  C6   N3   108.78  3.000
 4RL  H34  C6   N3   109.51  3.000
 4RL  H35  C6   C3   111.77  3.000
 4RL  H34  C6   C3   109.57  3.000
 4RL  N3   C6   C3   109.31  3.000
 4RL  H36  N3   C6   119.69  3.000
 4RL  H36  N3   C9   115.74  3.000
 4RL  C6   N3   C9   124.41  3.000
 4RL  H38  N4   H37  105.62  3.000
 4RL  H38  N4   C8   109.80  3.000
 4RL  H37  N4   C8   110.49  3.000
 4RL  O7   C18  O5   123.28  3.000
 4RL  O5   C18  C10  111.44  3.000
 4RL  O7   C18  C10  125.28  3.000
 4RL  H40  O5   C18  110.03  3.000
 4RL  C11  N2   C3   121.87  3.000
 4RL  C11  N2   C1   120.34  3.000
 4RL  C3   N2   C1   117.78  3.000
 4RL  H42  C11  H41  105.84  3.000
 4RL  H42  C11  N2   106.99  3.000
 4RL  H41  C11  N2   110.25  3.000
 4RL  H42  C11  C15  109.53  3.000
 4RL  H41  C11  C15  110.37  3.000
 4RL  N2   C11  C15  113.52  3.000
 4RL  H43  C12  C17  120.19  3.000
 4RL  H43  C12  C13  120.26  3.000
 4RL  C17  C12  C13  119.55  3.000
 4RL  C5   C7   O3   122.02  3.000
 4RL  C5   C7   N5   114.50  3.000
 4RL  O3   C7   N5   123.41  3.000
 4RL  N6   C25  C26  110.94  3.000
 4RL  C26  C25  C28  109.29  3.000
 4RL  N6   C25  C28  105.79  3.000
 4RL  C26  C25  C27  110.86  3.000
 4RL  N6   C25  C27  110.42  3.000
 4RL  C28  C25  C27  109.40  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  CONST_30  H40  O5   C18  C10   180.00   0.0  0
 4RL  Var_01    C15  C11  N2   C1    109.99  30.0  3
 4RL  Var_02    N2   C11  C15  C14   145.06  30.0  1
 4RL  Var_03    C9   N3   C6   C3   -125.71  30.0  3
 4RL  Var_04    N5   C7   C5   C4   -153.32  30.0  2
 4RL  Var_05    O7   C18  C10  C8     -5.07  30.0  2
 4RL  Var_06    C28  C25  N6   C20  -178.84  30.0  3
 4RL  Var_07    H17  C24  C22  C21   172.21  30.0  3
 4RL  Var_08    H23  C28  C25  C27   179.71  30.0  3
 4RL  Var_09    H26  C26  C25  C27    56.38  30.0  3
 4RL  Var_10    H20  C27  C25  C28   178.59  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-1  H40  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  H7   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-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

