# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:06:15 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
#
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
 DJR  DJR  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate'  ligand  77  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DJR
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
 DJR  C     C  CH1    0  -0.437  -3.1080   8.1946  -3.7758
 DJR  O     O  O2     0  -0.496  -4.6953   9.9233  -3.4184
 DJR  C27   C  CH1    0   0.339  -3.5788   9.5983  -4.2016
 DJR  O9    O  O2     0  -0.503  -2.5214  10.4856  -3.9542
 DJR  C2    C  CH2    0  -0.172  -1.3279   9.7534  -3.7196
 DJR  C1    C  CH2    0  -0.480  -1.7841   8.4647  -3.0583
 DJR  C3    C  CH2    0  -0.209  -4.7692   9.0435  -2.3137
 DJR  C5    C  CH1    0   0.028  -4.2476   7.7248  -2.8731
 DJR  O4    O  O2     0  -0.497  -3.8569   6.8901  -1.7984
 DJR  C4    C  C      0   0.767  -3.4538   5.6460  -2.1027
 DJR  O5    O  O      0  -0.508  -3.5090   5.1763  -3.2192
 DJR  N1    N  NH1    0  -0.655  -2.9881   5.0254  -1.0065
 DJR  C6    C  CH1    0  -0.137  -2.4326   3.6941  -1.0235
 DJR  C8    C  CH2    0  -0.570  -1.0596   3.6815  -0.3389
 DJR  C9    C  CR6    0   0.171  -0.0627   4.5137  -1.0953
 DJR  C11   C  CR16   0  -0.304   0.5988   3.9871  -2.2027
 DJR  C13   C  CR16   0  -0.240   1.4843   4.7623  -2.9381
 DJR  C14   C  CR16   0  -0.271   1.7219   6.0822  -2.5750
 DJR  C12   C  CR16   0  -0.235   1.0703   6.6167  -1.4720
 DJR  C10   C  CR16   0  -0.313   0.1846   5.8367  -0.7398
 DJR  C7    C  CH1    0   0.091  -3.4104   2.6518  -0.4538
 DJR  O6    O  OH1    0  -0.646  -4.6023   2.6322  -1.1959
 DJR  C15   C  CH2    0  -0.338  -3.7713   2.9536   0.9926
 DJR  N2    N  N      0  -0.559  -4.6184   1.9515   1.6360
 DJR  S     S  S     -1   1.364  -3.8467   0.7099   2.3925
 DJR  O8    O  OS     0  -0.653  -2.7981   0.2489   1.4941
 DJR  O7    O  OS     0  -0.650  -4.8617  -0.2293   2.8423
 DJR  C18   C  CR6    0  -0.212  -3.0524   1.3868   3.8160
 DJR  C23   C  CR16   0  -0.226  -1.7232   1.7783   3.7500
 DJR  C22   C  CR16   0  -0.374  -1.1079   2.3538   4.8512
 DJR  C21   C  CR6    0   0.404  -1.8278   2.5384   6.0311
 DJR  O1    O  O2     0  -0.459  -1.3243   3.0831   7.1427
 DJR  C26   C  CH3    0  -0.442   0.0235   3.5220   7.1395
 DJR  C20   C  CR16   0  -0.329  -3.1659   2.1313   6.0934
 DJR  C19   C  CR16   0  -0.224  -3.7734   1.5595   4.9970
 DJR  C16   C  CH2    0  -0.294  -5.9000   2.4175   2.1712
 DJR  C17   C  CH1    0  -0.235  -7.0010   2.4564   1.1149
 DJR  C25   C  CH3    0  -0.648  -7.2730   1.0707   0.5473
 DJR  C24   C  CH3    0  -0.657  -8.2575   3.0580   1.7349
 DJR  H     H  HCH1   0   0.287  -2.9669   7.5397  -4.6340
 DJR  H27   H  HCH1   0   0.224  -3.8853   9.6734  -5.2495
 DJR  H21   H  HCH2   0   0.239  -0.6683  10.3535  -3.0918
 DJR  H22A  H  HCH2   0   0.211  -0.8078   9.5485  -4.6625
 DJR  H11A  H  HCH2   0   0.266  -1.0651   7.6535  -3.1666
 DJR  H12A  H  HCH2   0   0.243  -1.9288   8.6280  -1.9881
 DJR  H31   H  HCH2   0   0.254  -5.8044   8.9931  -1.9756
 DJR  H32   H  HCH2   0   0.220  -4.1510   9.3840  -1.4729
 DJR  H5    H  HCH1   0   0.268  -5.0263   7.2391  -3.4671
 DJR  HN1   H  HNH1   0   0.399  -2.9448   5.5556  -0.1498
 DJR  H6    H  HCH1   0   0.278  -2.2719   3.4258  -2.0706
 DJR  H81   H  HCH2   0   0.258  -1.1398   4.0506   0.6870
 DJR  H82   H  HCH2   0   0.266  -0.7160   2.6461  -0.2730
 DJR  H11   H  HCR6   0   0.247   0.4207   2.9572  -2.4914
 DJR  H13   H  HCR6   0   0.253   1.9912   4.3346  -3.7938
 DJR  H14   H  HCR6   0   0.253   2.4132   6.6892  -3.1451
 DJR  H12   H  HCR6   0   0.252   1.2491   7.6441  -1.1817
 DJR  H10   H  HCR6   0   0.243  -0.3176   6.2620   0.1213
 DJR  H7    H  HCH1   0   0.227  -2.9008   1.6832  -0.5014
 DJR  HO6   H  HOH1   0   0.450  -4.4021   2.3253  -2.0857
 DJR  H151  H  HCH2   0   0.271  -4.3198   3.8967   1.0282
 DJR  H152  H  HCH2   0   0.262  -2.8592   3.1231   1.5742
 DJR  H23   H  HCR6   0   0.285  -1.1421   1.6285   2.8500
 DJR  H22   H  HCR6   0   0.294  -0.0690   2.6404   4.7693
 DJR  H261  H  HCH3   0   0.236   0.7178   2.6968   6.9652
 DJR  H262  H  HCH3   0   0.266   0.2120   3.9384   8.1252
 DJR  H263  H  HCH3   0   0.236   0.1952   4.2962   6.3885
 DJR  H20   H  HCR6   0   0.279  -3.7208   2.2613   7.0136
 DJR  H19   H  HCR6   0   0.282  -4.8038   1.2403   5.0772
 DJR  H161  H  HCH2   0   0.248  -5.7620   3.4099   2.6121
 DJR  H162  H  HCH2   0   0.253  -6.2234   1.7619   2.9808
 DJR  H17   H  HCH1   0   0.233  -6.6737   3.1056   0.2982
 DJR  H251  H  HCH3   0   0.207  -7.6294   0.3928   1.3268
 DJR  H252  H  HCH3   0   0.221  -8.0375   1.1150  -0.2297
 DJR  H253  H  HCH3   0   0.233  -6.3751   0.6393   0.1075
 DJR  H241  H  HCH3   0   0.215  -8.6085   2.4535   2.5750
 DJR  H242  H  HCH3   0   0.232  -9.0671   3.1101   1.0058
 DJR  H243  H  HCH3   0   0.227  -8.0825   4.0702   2.1046

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
 DJR  C    C1    single    1.530  0.020  1.530
 DJR  C    C5    single    1.528  0.020  1.528
 DJR  C    C27   single    1.541  0.020  1.541
 DJR  C    H     single    0.970  0.020  1.090
 DJR  O    C27   single    1.402  0.020  1.402
 DJR  O    C3    single    1.414  0.020  1.414
 DJR  C27  O9    single    1.402  0.020  1.402
 DJR  C27  H27   single    0.970  0.020  1.090
 DJR  O9   C2    single    1.420  0.020  1.420
 DJR  C2   C1    single    1.519  0.020  1.519
 DJR  C2   H21   single    0.970  0.020  1.090
 DJR  C2   H22A  single    0.970  0.020  1.090
 DJR  C1   H11A  single    0.970  0.020  1.090
 DJR  C1   H12A  single    0.970  0.020  1.090
 DJR  C3   C5    single    1.524  0.020  1.524
 DJR  C3   H31   single    0.970  0.020  1.090
 DJR  C3   H32   single    0.970  0.020  1.090
 DJR  C5   O4    single    1.416  0.020  1.416
 DJR  C5   H5    single    0.970  0.020  1.090
 DJR  O4   C4    single    1.343  0.020  1.343
 DJR  C4   N1    single    1.343  0.020  1.343
 DJR  C4   O5    double    1.213  0.020  1.213
 DJR  N1   C6    single    1.443  0.020  1.443
 DJR  N1   HN1   single    0.860  0.020  1.020
 DJR  C6   C8    single    1.534  0.020  1.534
 DJR  C6   C7    single    1.539  0.020  1.539
 DJR  C6   H6    single    0.970  0.020  1.090
 DJR  C8   C9    single    1.503  0.020  1.503
 DJR  C8   H81   single    0.970  0.020  1.090
 DJR  C8   H82   single    0.970  0.020  1.090
 DJR  C9   C11   aromatic  1.393  0.020  1.393
 DJR  C9   C10   aromatic  1.392  0.020  1.392
 DJR  C11  C13   aromatic  1.388  0.020  1.388
 DJR  C11  H11   single    0.930  0.020  1.080
 DJR  C13  C14   aromatic  1.389  0.020  1.389
 DJR  C13  H13   single    0.930  0.020  1.080
 DJR  C14  C12   aromatic  1.388  0.020  1.388
 DJR  C14  H14   single    0.930  0.020  1.080
 DJR  C12  C10   aromatic  1.389  0.020  1.389
 DJR  C12  H12   single    0.930  0.020  1.080
 DJR  C10  H10   single    0.930  0.020  1.080
 DJR  C7   C15   single    1.521  0.020  1.521
 DJR  C7   O6    single    1.404  0.020  1.404
 DJR  C7   H7    single    0.970  0.020  1.090
 DJR  O6   HO6   single    0.850  0.020  0.980
 DJR  C15  N2    single    1.461  0.020  1.461
 DJR  C15  H151  single    0.970  0.020  1.090
 DJR  C15  H152  single    0.970  0.020  1.090
 DJR  N2   S     single    1.646  0.020  1.646
 DJR  N2   C16   single    1.465  0.020  1.465
 DJR  S    O7    double    1.454  0.020  1.454
 DJR  S    C18   single    1.765  0.020  1.765
 DJR  S    O8    double    1.456  0.020  1.456
 DJR  C18  C19   aromatic  1.394  0.020  1.394
 DJR  C18  C23   aromatic  1.387  0.020  1.387
 DJR  C23  C22   aromatic  1.386  0.020  1.386
 DJR  C23  H23   single    0.930  0.020  1.080
 DJR  C22  C21   aromatic  1.394  0.020  1.394
 DJR  C22  H22   single    0.930  0.020  1.080
 DJR  C21  O1    single    1.336  0.020  1.336
 DJR  C21  C20   aromatic  1.400  0.020  1.400
 DJR  O1   C26   single    1.417  0.020  1.417
 DJR  C26  H261  single    0.970  0.020  1.090
 DJR  C26  H262  single    0.970  0.020  1.090
 DJR  C26  H263  single    0.970  0.020  1.090
 DJR  C20  C19   aromatic  1.378  0.020  1.378
 DJR  C20  H20   single    0.930  0.020  1.080
 DJR  C19  H19   single    0.930  0.020  1.080
 DJR  C16  C17   single    1.526  0.020  1.526
 DJR  C16  H161  single    0.970  0.020  1.090
 DJR  C16  H162  single    0.970  0.020  1.090
 DJR  C17  C24   single    1.525  0.020  1.525
 DJR  C17  C25   single    1.522  0.020  1.522
 DJR  C17  H17   single    0.970  0.020  1.090
 DJR  C25  H251  single    0.970  0.020  1.090
 DJR  C25  H252  single    0.970  0.020  1.090
 DJR  C25  H253  single    0.970  0.020  1.090
 DJR  C24  H241  single    0.970  0.020  1.090
 DJR  C24  H242  single    0.970  0.020  1.090
 DJR  C24  H243  single    0.970  0.020  1.090

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
 DJR  H     C    C5    112.17  3.000
 DJR  H     C    C1    111.33  3.000
 DJR  C5    C    C1    115.01  3.000
 DJR  H     C    C27   111.70  3.000
 DJR  C5    C    C27   102.45  3.000
 DJR  C1    C    C27   103.49  3.000
 DJR  C3    O    C27   109.50  3.000
 DJR  H27   C27  O9    109.68  3.000
 DJR  H27   C27  O     107.21  3.000
 DJR  O9    C27  O     110.81  3.000
 DJR  H27   C27  C     114.38  3.000
 DJR  O9    C27  C     107.29  3.000
 DJR  O     C27  C     107.47  3.000
 DJR  C2    O9   C27   109.68  3.000
 DJR  H22A  C2   H21   108.13  3.000
 DJR  H22A  C2   C1    111.01  3.000
 DJR  H21   C2   C1    113.45  3.000
 DJR  H22A  C2   O9    110.68  3.000
 DJR  H21   C2   O9    108.65  3.000
 DJR  C1    C2   O9    104.89  3.000
 DJR  H12A  C1   H11A  107.23  3.000
 DJR  H12A  C1   C2    109.85  3.000
 DJR  H11A  C1   C2    112.98  3.000
 DJR  H12A  C1   C     111.79  3.000
 DJR  H11A  C1   C     113.15  3.000
 DJR  C2    C1   C     101.86  3.000
 DJR  H32   C3   H31   108.15  3.000
 DJR  H32   C3   C5    110.90  3.000
 DJR  H31   C3   C5    113.50  3.000
 DJR  H32   C3   O     112.08  3.000
 DJR  H31   C3   O     108.70  3.000
 DJR  C5    C3   O     103.51  3.000
 DJR  H5    C5   O4    110.31  3.000
 DJR  H5    C5   C3    109.87  3.000
 DJR  O4    C5   C3    109.01  3.000
 DJR  H5    C5   C     110.30  3.000
 DJR  O4    C5   C     115.09  3.000
 DJR  C3    C5   C     101.89  3.000
 DJR  C4    O4   C5    117.20  3.000
 DJR  N1    C4   O5    126.05  3.000
 DJR  O5    C4   O4    123.63  3.000
 DJR  N1    C4   O4    110.32  3.000
 DJR  HN1   N1   C6    118.60  3.000
 DJR  HN1   N1   C4    117.73  3.000
 DJR  C6    N1   C4    123.39  3.000
 DJR  H6    C6   C7    106.37  3.000
 DJR  H6    C6   C8    107.09  3.000
 DJR  C7    C6   C8    113.45  3.000
 DJR  H6    C6   N1    107.13  3.000
 DJR  C7    C6   N1    112.09  3.000
 DJR  C8    C6   N1    110.30  3.000
 DJR  H82   C8   H81   106.64  3.000
 DJR  H82   C8   C9    110.26  3.000
 DJR  H81   C8   C9    109.51  3.000
 DJR  H82   C8   C6    108.42  3.000
 DJR  H81   C8   C6    110.51  3.000
 DJR  C9    C8   C6    111.37  3.000
 DJR  C10   C9   C11   118.54  3.000
 DJR  C10   C9   C8    121.04  3.000
 DJR  C11   C9   C8    120.38  3.000
 DJR  H11   C11  C13   119.62  3.000
 DJR  H11   C11  C9    119.51  3.000
 DJR  C13   C11  C9    120.86  3.000
 DJR  H13   C13  C14   120.12  3.000
 DJR  H13   C13  C11   119.79  3.000
 DJR  C14   C13  C11   120.08  3.000
 DJR  H14   C14  C12   120.17  3.000
 DJR  H14   C14  C13   120.29  3.000
 DJR  C12   C14  C13   119.55  3.000
 DJR  H12   C12  C10   119.80  3.000
 DJR  H12   C12  C14   120.06  3.000
 DJR  C10   C12  C14   120.14  3.000
 DJR  H10   C10  C12   119.61  3.000
 DJR  H10   C10  C9    119.57  3.000
 DJR  C12   C10  C9    120.82  3.000
 DJR  H7    C7   C15   109.09  3.000
 DJR  H7    C7   O6    111.07  3.000
 DJR  C15   C7   O6    107.69  3.000
 DJR  H7    C7   C6    106.70  3.000
 DJR  O6    C7   C6    110.69  3.000
 DJR  C15   C7   C6    111.63  3.000
 DJR  HO6   O6   C7    108.46  3.000
 DJR  H152  C15  H151  105.51  3.000
 DJR  H152  C15  N2    110.80  3.000
 DJR  H151  C15  N2    106.67  3.000
 DJR  H152  C15  C7    109.76  3.000
 DJR  H151  C15  C7    108.76  3.000
 DJR  N2    C15  C7    114.85  3.000
 DJR  C16   N2   S     118.83  3.000
 DJR  C16   N2   C15   116.73  3.000
 DJR  S     N2   C15   116.61  3.000
 DJR  C18   S    O7    108.20  3.000
 DJR  C18   S    O8    107.16  3.000
 DJR  O7    S    O8    119.29  3.000
 DJR  O8    S    N2    107.03  3.000
 DJR  C18   S    N2    107.00  3.000
 DJR  O7    S    N2    107.58  3.000
 DJR  C19   C18  C23   120.05  3.000
 DJR  C23   C18  S     120.07  3.000
 DJR  C19   C18  S     119.86  3.000
 DJR  H23   C23  C22   118.68  3.000
 DJR  H23   C23  C18   121.01  3.000
 DJR  C22   C23  C18   120.30  3.000
 DJR  H22   C22  C21   121.68  3.000
 DJR  H22   C22  C23   118.45  3.000
 DJR  C21   C22  C23   119.86  3.000
 DJR  C20   C21  O1    116.20  3.000
 DJR  C20   C21  C22   119.51  3.000
 DJR  O1    C21  C22   124.29  3.000
 DJR  C26   O1   C21   118.86  3.000
 DJR  H263  C26  H262  108.96  3.000
 DJR  H263  C26  H261  109.02  3.000
 DJR  H262  C26  H261  108.90  3.000
 DJR  H263  C26  O1    111.74  3.000
 DJR  H262  C26  O1    106.36  3.000
 DJR  H261  C26  O1    111.76  3.000
 DJR  H20   C20  C19   120.03  3.000
 DJR  H20   C20  C21   119.53  3.000
 DJR  C19   C20  C21   120.44  3.000
 DJR  H19   C19  C20   118.91  3.000
 DJR  H19   C19  C18   121.25  3.000
 DJR  C20   C19  C18   119.83  3.000
 DJR  H162  C16  H161  106.46  3.000
 DJR  H162  C16  C17   108.37  3.000
 DJR  H161  C16  C17   110.28  3.000
 DJR  H162  C16  N2    109.83  3.000
 DJR  H161  C16  N2    108.98  3.000
 DJR  C17   C16  N2    112.73  3.000
 DJR  H17   C17  C24   108.43  3.000
 DJR  H17   C17  C25   108.39  3.000
 DJR  C24   C17  C25   111.32  3.000
 DJR  H17   C17  C16   108.43  3.000
 DJR  C25   C17  C16   111.33  3.000
 DJR  C24   C17  C16   108.85  3.000
 DJR  H253  C25  H252  107.83  3.000
 DJR  H253  C25  H251  108.14  3.000
 DJR  H252  C25  H251  107.74  3.000
 DJR  H253  C25  C17   111.34  3.000
 DJR  H252  C25  C17   110.72  3.000
 DJR  H251  C25  C17   110.92  3.000
 DJR  H243  C24  H242  107.52  3.000
 DJR  H243  C24  H241  107.70  3.000
 DJR  H242  C24  H241  107.57  3.000
 DJR  H243  C24  C17   111.80  3.000
 DJR  H242  C24  C17   111.02  3.000
 DJR  H241  C24  C17   111.04  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
 DJR  CONST_01  C14   C13  C11  C9      0.00   0.0  0
 DJR  CONST_02  C14   C12  C10  C9      0.00   0.0  0
 DJR  CONST_03  C12   C10  C9   C11     0.00   0.0  0
 DJR  CONST_04  C12   C14  C13  C11     0.00   0.0  0
 DJR  CONST_05  C10   C9   C11  C13     0.00   0.0  0
 DJR  CONST_06  C10   C12  C14  C13     0.00   0.0  0
 DJR  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 DJR  CONST_08  C21   C22  C23  C18     0.00   0.0  0
 DJR  CONST_09  C20   C19  C18  C23     0.00   0.0  0
 DJR  CONST_10  C20   C21  C22  C23     0.00   0.0  0
 DJR  CONST_11  C19   C18  C23  C22     0.00   0.0  0
 DJR  CONST_12  C19   C20  C21  C22     0.00   0.0  0
 DJR  CONST_13  C13   C11  C9   C8    180.00   0.0  0
 DJR  CONST_14  C12   C10  C9   C8    180.00   0.0  0
 DJR  CONST_15  C20   C19  C18  S     180.00   0.0  0
 DJR  CONST_16  C22   C23  C18  S     180.00   0.0  0
 DJR  CONST_17  O1    C21  C22  C23   180.00   0.0  0
 DJR  CONST_18  C19   C20  C21  O1    180.00   0.0  0
 DJR  CONST_19  H13   C13  C11  C9    180.00   0.0  0
 DJR  CONST_20  H12   C12  C10  C9    180.00   0.0  0
 DJR  CONST_21  H10   C10  C9   C11   180.00   0.0  0
 DJR  CONST_22  H14   C14  C13  C11   180.00   0.0  0
 DJR  CONST_23  H11   C11  C13  C14   180.00   0.0  0
 DJR  CONST_24  H20   C20  C19  C18   180.00   0.0  0
 DJR  CONST_25  H22   C22  C23  C18   180.00   0.0  0
 DJR  CONST_26  H19   C19  C18  C23   180.00   0.0  0
 DJR  CONST_27  H23   C23  C22  C21   180.00   0.0  0
 DJR  Var_01    O9    C2   C1   C      35.83  30.0  1
 DJR  Var_02    C5    C3   O    C27   -34.43  30.0  1
 DJR  Var_03    C1    C2   O9   C27   -31.82  30.0  1
 DJR  Var_04    C11   C9   C8   C6    -82.06  30.0  2
 DJR  Var_05    C19   C18  S    N2     83.62  30.0  2
 DJR  Var_06    C20   C21  O1   C26  -179.65  30.0  2
 DJR  Var_07    N1    C4   O4   C5    173.68  30.0  3
 DJR  Var_08    H261  C26  O1   C21   -62.14  30.0  3
 DJR  Var_09    C6    N1   C4   O4   -177.44  30.0  2
 DJR  Var_10    C24   C17  C16  N2   -175.43  30.0  3
 DJR  Var_11    H241  C24  C17  C16   -60.84  30.0  3
 DJR  Var_12    H251  C25  C17  C16    62.33  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
 DJR  chir_01  C    C1  C5   C27  negativ
 DJR  chir_02  C27  O   O9   C    negativ
 DJR  chir_03  C5   O4  C    C3   positiv
 DJR  chir_04  C6   N1  C8   C7   negativ
 DJR  chir_05  C7   O6  C6   C15  negativ
 DJR  chir_06  N2   S   C16  C15  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
 DJR  plan-1  C8   0.020
 DJR  plan-1  C9   0.020
 DJR  plan-1  C11  0.020
 DJR  plan-1  C13  0.020
 DJR  plan-1  C14  0.020
 DJR  plan-1  C12  0.020
 DJR  plan-1  C10  0.020
 DJR  plan-1  H11  0.020
 DJR  plan-1  H13  0.020
 DJR  plan-1  H14  0.020
 DJR  plan-1  H12  0.020
 DJR  plan-1  H10  0.020
 DJR  plan-2  S    0.020
 DJR  plan-2  C18  0.020
 DJR  plan-2  C23  0.020
 DJR  plan-2  C22  0.020
 DJR  plan-2  C21  0.020
 DJR  plan-2  O1   0.020
 DJR  plan-2  C20  0.020
 DJR  plan-2  C19  0.020
 DJR  plan-2  H23  0.020
 DJR  plan-2  H22  0.020
 DJR  plan-2  H20  0.020
 DJR  plan-2  H19  0.020
 DJR  plan-3  O4   0.020
 DJR  plan-3  C4   0.020
 DJR  plan-3  O5   0.020
 DJR  plan-3  N1   0.020

