# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:56:22 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
#
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
 6E5  6E5  N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide  ligand  69  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6E5
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
 6E5  S01   S  S2    0   0.237  -10.4844  -1.1198  -0.9212
 6E5  C02   C  CR15  0  -0.460  -11.7266  -1.4165  -2.0562
 6E5  C03   C  CR15  0  -0.176  -11.5220  -0.7349  -3.2191
 6E5  C04   C  CR15  0  -0.200  -10.3399   0.0452  -3.1904
 6E5  C05   C  CR5   0  -0.242   -9.6693  -0.0534  -2.0043
 6E5  C06   C  C     0   0.371   -8.4037   0.6070  -1.6501
 6E5  N07   N  NH1   0  -0.766   -8.2175   0.7530  -0.2886
 6E5  N08   N  N     0  -0.621   -7.6221   0.9600  -2.5907
 6E5  N1'   N  NH1   0  -0.594   -0.2368  -0.4075   2.6686
 6E5  C11   C  CR6   0   0.381   -7.0550   1.2195   0.3324
 6E5  C12   C  CR16  0  -0.347   -7.1671   2.0788   1.4246
 6E5  C13   C  CR16  0  -0.229   -6.0267   2.5053   2.0845
 6E5  C14   C  CR16  0  -0.326   -4.7655   2.1098   1.6595
 6E5  C15   C  CR6   0   0.053   -4.6454   1.2503   0.5725
 6E5  C16   C  CR16  0  -0.379   -5.7901   0.7968  -0.0736
 6E5  C17   C  CH2   0  -0.158   -3.3044   0.8236   0.0439
 6E5  O18   O  O2    0  -0.487   -2.3405   0.8663   1.0576
 6E5  C19   C  CH2   0  -0.113   -1.0403   0.6325   0.5783
 6E5  C2'   C  CH1   0  -0.134   -0.0508   0.7043   1.7218
 6E5  S21   S  S2    0   0.237    9.5995   1.9800  -0.7709
 6E5  C22   C  CR15  0  -0.460   10.0975   3.1062  -1.9559
 6E5  C23   C  CR15  0  -0.177    9.2585   3.1138  -3.0307
 6E5  C24   C  CR15  0  -0.199    8.1931   2.1901  -2.8937
 6E5  C25   C  CR5   0  -0.241    8.2456   1.4921  -1.7209
 6E5  C26   C  C     0   0.368    7.2913   0.4745  -1.2544
 6E5  N28   N  N     0  -0.621    6.0958   0.5201  -1.6893
 6E5  C3'   C  CH2   0  -0.513    1.3923   0.6052   1.1895
 6E5  C30   C  CR16  0  -0.367    5.9147  -1.1423   0.9482
 6E5  C31   C  CR6   0   0.372    7.1278  -1.4206   0.3223
 6E5  C32   C  CR16  0  -0.341    7.6714  -2.7015   0.4169
 6E5  C33   C  CR16  0  -0.232    7.0007  -3.6846   1.1242
 6E5  C34   C  CR16  0  -0.324    5.7766  -3.4135   1.7209
 6E5  C35   C  CR6   0   0.071    5.2306  -2.1380   1.6378
 6E5  C37   C  CH2   0  -0.187    3.9334  -1.8175   2.3276
 6E5  O38   O  O2    0  -0.487    3.1526  -1.0040   1.4887
 6E5  C4'   C  CH1   0   0.056    2.0699  -0.3814   2.1303
 6E5  C5'   C  CH2   0  -0.339    0.9024  -1.2980   2.5124
 6E5  H02   H  HCR5  0   0.303  -12.5396  -2.0820  -1.8096
 6E5  H03   H  HCR5  0   0.273  -12.1916  -0.7873  -4.0651
 6E5  H04   H  HCR5  0   0.268   -9.9989   0.6655  -4.0066
 6E5  HN07  H  HNH1  0   0.407   -9.0595   0.8555   0.2585
 6E5  HN08  H  H     0   0.342   -6.8151   1.4737  -2.2505
 6E5  HN1'  H  HNH1  0   0.353   -0.2438  -0.0430   3.6110
 6E5  H12   H  HCR6  0   0.267   -8.1446   2.4055   1.7583
 6E5  H13   H  HCR6  0   0.259   -6.1232   3.1663   2.9361
 6E5  H14   H  HCR6  0   0.250   -3.8871   2.4655   2.1798
 6E5  H16   H  HCR6  0   0.276   -5.6885   0.0824  -0.8820
 6E5  H17   H  HCH2  0   0.218   -3.3798  -0.1841  -0.3898
 6E5  H17A  H  HCH2  0   0.222   -3.0231   1.4902  -0.7861
 6E5  H19   H  HCH2  0   0.194   -0.9728  -0.3549   0.0963
 6E5  H19A  H  HCH2  0   0.203   -0.7737   1.3779  -0.1863
 6E5  H2'   H  HCH1  0   0.244   -0.1995   1.6521   2.2457
 6E5  H23   H  HCR5  0   0.273    9.3982   3.7531  -3.8901
 6E5  H24   H  HCR5  0   0.268    7.4223   2.0342  -3.6343
 6E5  HN28  H  H     0   0.342    5.5392  -0.2642  -1.3641
 6E5  H3'   H  HCH2  0   0.237    1.4040   0.1911   0.1756
 6E5  H3'A  H  HCH2  0   0.255    1.8904   1.5736   1.1504
 6E5  H30   H  HCR6  0   0.274    5.5083  -0.1394   0.9191
 6E5  H32   H  HCR6  0   0.268    8.6158  -2.9259  -0.0639
 6E5  H33   H  HCR6  0   0.261    7.4263  -4.6772   1.1916
 6E5  H34   H  HCR6  0   0.253    5.2488  -4.1954   2.2527
 6E5  H37   H  HCH2  0   0.225    3.4157  -2.7496   2.5882
 6E5  H37A  H  HCH2  0   0.222    4.1442  -1.3008   3.2756
 6E5  H4'   H  HCH1  0   0.208    2.4171   0.1397   3.0363
 6E5  H5'   H  HCH2  0   0.243    1.0645  -1.8725   3.4252
 6E5  H5'A  H  HCH2  0   0.220    0.7287  -2.0130   1.6991
 6E5  N27   N  NH1   0  -0.762    7.8381  -0.4261  -0.3600
 6E5  H22   H  HCR5  0   0.303   10.9795   3.7074  -1.7968
 6E5  HN27  H  HNH1  0   0.407    8.8236  -0.6121  -0.4755

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
 6E5  S01  C02   aromatic  1.709  0.020  1.709
 6E5  S01  C05   aromatic  1.725  0.020  1.725
 6E5  C02  C03   aromatic  1.363  0.020  1.363
 6E5  C03  C04   aromatic  1.417  0.020  1.417
 6E5  C04  C05   aromatic  1.366  0.020  1.366
 6E5  C05  C06   single    1.471  0.020  1.471
 6E5  C06  N07   single    1.382  0.020  1.382
 6E5  C06  N08   double    1.273  0.020  1.273
 6E5  N07  C11   single    1.398  0.020  1.398
 6E5  N1'  C2'   single    1.472  0.020  1.472
 6E5  N1'  C5'   single    1.454  0.020  1.454
 6E5  C11  C12   aromatic  1.394  0.020  1.394
 6E5  C11  C16   aromatic  1.394  0.020  1.394
 6E5  C12  C13   aromatic  1.385  0.020  1.385
 6E5  C13  C14   aromatic  1.388  0.020  1.388
 6E5  C14  C15   aromatic  1.391  0.020  1.391
 6E5  C15  C16   aromatic  1.390  0.020  1.390
 6E5  C15  C17   single    1.503  0.020  1.503
 6E5  C17  O18   single    1.399  0.020  1.399
 6E5  O18  C19   single    1.405  0.020  1.405
 6E5  C19  C2'   single    1.514  0.020  1.514
 6E5  C2'  C3'   single    1.541  0.020  1.541
 6E5  S21  C22   aromatic  1.709  0.020  1.709
 6E5  S21  C25   aromatic  1.724  0.020  1.724
 6E5  C22  C23   aromatic  1.363  0.020  1.363
 6E5  C23  C24   aromatic  1.417  0.020  1.417
 6E5  C24  C25   aromatic  1.366  0.020  1.366
 6E5  C25  C26   single    1.471  0.020  1.471
 6E5  C26  N27   single    1.382  0.020  1.382
 6E5  C26  N28   double    1.273  0.020  1.273
 6E5  N27  C31   single    1.400  0.020  1.400
 6E5  C3'  C4'   single    1.522  0.020  1.522
 6E5  C30  C31   aromatic  1.393  0.020  1.393
 6E5  C30  C35   aromatic  1.391  0.020  1.391
 6E5  C31  C32   aromatic  1.395  0.020  1.395
 6E5  C32  C33   aromatic  1.384  0.020  1.384
 6E5  C33  C34   aromatic  1.389  0.020  1.389
 6E5  C34  C35   aromatic  1.390  0.020  1.390
 6E5  C35  C37   single    1.504  0.020  1.504
 6E5  C37  O38   single    1.405  0.020  1.405
 6E5  O38  C4'   single    1.404  0.020  1.404
 6E5  C4'  C5'   single    1.533  0.020  1.533
 6E5  C02  H02   single    0.930  0.020  1.080
 6E5  C03  H03   single    0.930  0.020  1.080
 6E5  C04  H04   single    0.930  0.020  1.080
 6E5  N07  HN07  single    0.890  0.020  1.040
 6E5  N08  HN08  single    0.890  0.020  1.040
 6E5  N1'  HN1'  single    0.890  0.020  1.040
 6E5  C12  H12   single    0.930  0.020  1.080
 6E5  C13  H13   single    0.930  0.020  1.080
 6E5  C14  H14   single    0.930  0.020  1.080
 6E5  C16  H16   single    0.930  0.020  1.080
 6E5  C17  H17   single    0.970  0.020  1.090
 6E5  C17  H17A  single    0.970  0.020  1.090
 6E5  C19  H19   single    0.970  0.020  1.090
 6E5  C19  H19A  single    0.970  0.020  1.090
 6E5  C2'  H2'   single    0.970  0.020  1.090
 6E5  C22  H22   single    0.930  0.020  1.080
 6E5  C23  H23   single    0.930  0.020  1.080
 6E5  C24  H24   single    0.930  0.020  1.080
 6E5  N28  HN28  single    0.890  0.020  1.040
 6E5  N27  HN27  single    0.890  0.020  1.040
 6E5  C3'  H3'   single    0.970  0.020  1.090
 6E5  C3'  H3'A  single    0.970  0.020  1.090
 6E5  C30  H30   single    0.930  0.020  1.080
 6E5  C32  H32   single    0.930  0.020  1.080
 6E5  C33  H33   single    0.930  0.020  1.080
 6E5  C34  H34   single    0.930  0.020  1.080
 6E5  C37  H37   single    0.970  0.020  1.090
 6E5  C37  H37A  single    0.970  0.020  1.090
 6E5  C4'  H4'   single    0.970  0.020  1.090
 6E5  C5'  H5'   single    0.970  0.020  1.090
 6E5  C5'  H5'A  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
 6E5  C05   S01  C02   91.93  3.000
 6E5  H02   C02  C03  128.04  3.000
 6E5  H02   C02  S01  120.20  3.000
 6E5  C03   C02  S01  111.76  3.000
 6E5  H03   C03  C04  124.05  3.000
 6E5  H03   C03  C02  123.41  3.000
 6E5  C04   C03  C02  112.54  3.000
 6E5  H04   C04  C05  122.85  3.000
 6E5  H04   C04  C03  124.35  3.000
 6E5  C05   C04  C03  112.80  3.000
 6E5  C06   C05  C04  126.81  3.000
 6E5  C06   C05  S01  122.21  3.000
 6E5  C04   C05  S01  110.97  3.000
 6E5  N08   C06  N07  128.03  3.000
 6E5  N08   C06  C05  118.35  3.000
 6E5  N07   C06  C05  113.62  3.000
 6E5  HN07  N07  C11  114.77  3.000
 6E5  HN07  N07  C06  115.62  3.000
 6E5  C11   N07  C06  125.80  3.000
 6E5  HN08  N08  C06  112.38  3.000
 6E5  HN1'  N1'  C5'  109.05  3.000
 6E5  HN1'  N1'  C2'  109.17  3.000
 6E5  C5'   N1'  C2'  107.12  3.000
 6E5  C16   C11  C12  119.20  3.000
 6E5  C16   C11  N07  121.60  3.000
 6E5  C12   C11  N07  119.13  3.000
 6E5  H12   C12  C13  120.22  3.000
 6E5  H12   C12  C11  119.98  3.000
 6E5  C13   C12  C11  119.80  3.000
 6E5  H13   C13  C14  119.72  3.000
 6E5  H13   C13  C12  119.32  3.000
 6E5  C14   C13  C12  120.95  3.000
 6E5  H14   C14  C15  120.61  3.000
 6E5  H14   C14  C13  119.80  3.000
 6E5  C15   C14  C13  119.59  3.000
 6E5  C17   C15  C16  118.58  3.000
 6E5  C17   C15  C14  121.82  3.000
 6E5  C16   C15  C14  119.57  3.000
 6E5  H16   C16  C15  118.98  3.000
 6E5  H16   C16  C11  120.15  3.000
 6E5  C15   C16  C11  120.85  3.000
 6E5  H17A  C17  H17  105.97  3.000
 6E5  H17A  C17  O18  110.58  3.000
 6E5  H17   C17  O18  111.15  3.000
 6E5  H17A  C17  C15  108.74  3.000
 6E5  H17   C17  C15  109.73  3.000
 6E5  O18   C17  C15  110.55  3.000
 6E5  C19   O18  C17  112.65  3.000
 6E5  H19A  C19  H19  106.76  3.000
 6E5  H19A  C19  C2'  109.53  3.000
 6E5  H19   C19  C2'  109.46  3.000
 6E5  H19A  C19  O18  110.39  3.000
 6E5  H19   C19  O18  110.81  3.000
 6E5  C2'   C19  O18  109.83  3.000
 6E5  H2'   C2'  C3'  110.40  3.000
 6E5  H2'   C2'  C19  108.31  3.000
 6E5  C3'   C2'  C19  110.37  3.000
 6E5  H2'   C2'  N1'  109.23  3.000
 6E5  C3'   C2'  N1'  106.97  3.000
 6E5  C19   C2'  N1'  111.56  3.000
 6E5  C25   S21  C22   91.91  3.000
 6E5  H22   C22  C23  128.03  3.000
 6E5  H22   C22  S21  120.20  3.000
 6E5  C23   C22  S21  111.77  3.000
 6E5  H23   C23  C24  124.06  3.000
 6E5  H23   C23  C22  123.42  3.000
 6E5  C24   C23  C22  112.52  3.000
 6E5  H24   C24  C25  122.85  3.000
 6E5  H24   C24  C23  124.36  3.000
 6E5  C25   C24  C23  112.79  3.000
 6E5  C26   C25  C24  126.93  3.000
 6E5  C26   C25  S21  122.03  3.000
 6E5  C24   C25  S21  111.02  3.000
 6E5  N28   C26  N27  128.02  3.000
 6E5  N28   C26  C25  118.44  3.000
 6E5  N27   C26  C25  113.54  3.000
 6E5  HN28  N28  C26  112.20  3.000
 6E5  H3'A  C3'  H3'  107.33  3.000
 6E5  H3'A  C3'  C4'  113.25  3.000
 6E5  H3'   C3'  C4'  108.80  3.000
 6E5  H3'A  C3'  C2'  112.53  3.000
 6E5  H3'   C3'  C2'  110.73  3.000
 6E5  C4'   C3'  C2'  104.18  3.000
 6E5  H30   C30  C35  119.46  3.000
 6E5  H30   C30  C31  119.99  3.000
 6E5  C35   C30  C31  120.53  3.000
 6E5  C32   C31  C30  119.50  3.000
 6E5  C32   C31  N27  119.20  3.000
 6E5  C30   C31  N27  121.26  3.000
 6E5  H32   C32  C33  120.14  3.000
 6E5  H32   C32  C31  120.00  3.000
 6E5  C33   C32  C31  119.87  3.000
 6E5  H33   C33  C34  119.94  3.000
 6E5  H33   C33  C32  119.51  3.000
 6E5  C34   C33  C32  120.53  3.000
 6E5  H34   C34  C35  120.03  3.000
 6E5  H34   C34  C33  119.98  3.000
 6E5  C35   C34  C33  119.99  3.000
 6E5  C37   C35  C34  120.47  3.000
 6E5  C37   C35  C30  119.94  3.000
 6E5  C34   C35  C30  119.56  3.000
 6E5  H37A  C37  H37  106.54  3.000
 6E5  H37A  C37  O38  110.43  3.000
 6E5  H37   C37  O38  111.79  3.000
 6E5  H37A  C37  C35  109.28  3.000
 6E5  H37   C37  C35  109.56  3.000
 6E5  O38   C37  C35  109.20  3.000
 6E5  C4'   O38  C37  114.35  3.000
 6E5  H4'   C4'  C5'  108.55  3.000
 6E5  H4'   C4'  O38  110.04  3.000
 6E5  C5'   C4'  O38  115.85  3.000
 6E5  H4'   C4'  C3'  110.00  3.000
 6E5  C5'   C4'  C3'  101.69  3.000
 6E5  O38   C4'  C3'  110.37  3.000
 6E5  H5'A  C5'  H5'  107.51  3.000
 6E5  H5'A  C5'  C4'  109.01  3.000
 6E5  H5'   C5'  C4'  114.24  3.000
 6E5  H5'A  C5'  N1'  110.78  3.000
 6E5  H5'   C5'  N1'  110.43  3.000
 6E5  C4'   C5'  N1'  104.91  3.000
 6E5  HN27  N27  C31  114.85  3.000
 6E5  HN27  N27  C26  115.61  3.000
 6E5  C31   N27  C26  125.29  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
 6E5  CONST_01  C04   C03  C02  S01    0.00   0.0  0
 6E5  CONST_02  C03   C04  C05  S01    0.00   0.0  0
 6E5  CONST_03  C04   C05  S01  C02    0.00   0.0  0
 6E5  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 6E5  CONST_05  C05   S01  C02  C03    0.00   0.0  0
 6E5  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 6E5  CONST_07  C14   C15  C16  C11    0.00   0.0  0
 6E5  CONST_08  C15   C16  C11  C12    0.00   0.0  0
 6E5  CONST_09  C15   C14  C13  C12    0.00   0.0  0
 6E5  CONST_10  C16   C11  C12  C13    0.00   0.0  0
 6E5  CONST_11  C16   C15  C14  C13    0.00   0.0  0
 6E5  CONST_12  C24   C23  C22  S21    0.00   0.0  0
 6E5  CONST_13  C23   C24  C25  S21    0.00   0.0  0
 6E5  CONST_14  C24   C25  S21  C22    0.00   0.0  0
 6E5  CONST_15  C25   C24  C23  C22    0.00   0.0  0
 6E5  CONST_16  C25   S21  C22  C23    0.00   0.0  0
 6E5  CONST_17  C33   C32  C31  C30    0.00   0.0  0
 6E5  CONST_18  C33   C34  C35  C30    0.00   0.0  0
 6E5  CONST_19  C34   C35  C30  C31    0.00   0.0  0
 6E5  CONST_20  C34   C33  C32  C31    0.00   0.0  0
 6E5  CONST_21  C35   C30  C31  C32    0.00   0.0  0
 6E5  CONST_22  C35   C34  C33  C32    0.00   0.0  0
 6E5  CONST_23  C06   C05  S01  C02  180.00   0.0  0
 6E5  CONST_24  C06   C05  C04  C03  180.00   0.0  0
 6E5  CONST_25  C13   C12  C11  N07  180.00   0.0  0
 6E5  CONST_26  C15   C16  C11  N07  180.00   0.0  0
 6E5  CONST_27  C17   C15  C16  C11  180.00   0.0  0
 6E5  CONST_28  C17   C15  C14  C13  180.00   0.0  0
 6E5  CONST_29  C26   C25  S21  C22  180.00   0.0  0
 6E5  CONST_30  C26   C25  C24  C23  180.00   0.0  0
 6E5  CONST_31  C35   C30  C31  N27  180.00   0.0  0
 6E5  CONST_32  C33   C32  C31  N27  180.00   0.0  0
 6E5  CONST_33  C37   C35  C30  C31  180.00   0.0  0
 6E5  CONST_34  C37   C35  C34  C33  180.00   0.0  0
 6E5  CONST_35  H03   C03  C02  S01  180.00   0.0  0
 6E5  CONST_36  H04   C04  C05  S01  180.00   0.0  0
 6E5  CONST_37  H02   C02  C03  C04  180.00   0.0  0
 6E5  CONST_38  H13   C13  C12  C11  180.00   0.0  0
 6E5  CONST_39  H16   C16  C11  C12  180.00   0.0  0
 6E5  CONST_40  H14   C14  C13  C12  180.00   0.0  0
 6E5  CONST_41  H12   C12  C13  C14  180.00   0.0  0
 6E5  CONST_42  H23   C23  C22  S21  180.00   0.0  0
 6E5  CONST_43  H24   C24  C25  S21  180.00   0.0  0
 6E5  CONST_44  H22   C22  C23  C24  180.00   0.0  0
 6E5  CONST_45  H32   C32  C31  C30  180.00   0.0  0
 6E5  CONST_46  H34   C34  C35  C30  180.00   0.0  0
 6E5  CONST_47  H33   C33  C32  C31  180.00   0.0  0
 6E5  CONST_48  H30   C30  C31  C32  180.00   0.0  0
 6E5  CONST_49  C11   N07  C06  C05  180.00   0.0  0
 6E5  CONST_52  C31   N27  C26  C25  180.00   0.0  0
 6E5  CONST_57  C11   N07  C06  N08    0.00   0.0  0
 6E5  CONST_58  C31   N27  C26  N28    0.00   0.0  0
 6E5  CONST_59  HN08  N08  C06  C05  180.00   0.0  0
 6E5  CONST_60  HN28  N28  C26  C25  180.00   0.0  0
 6E5  Var_01    C4'   C5'  N1'  C2'   31.91  30.0  1
 6E5  Var_02    N07   C06  C05  S01  -24.89  30.0  2
 6E5  Var_03    O18   C17  C15  C14   26.75  30.0  2
 6E5  Var_04    N27   C26  C25  S21  -26.66  30.0  2
 6E5  Var_05    O38   C37  C35  C30   42.73  30.0  2
 6E5  Var_06    C2'   C19  O18  C17  179.54  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
 6E5  chir_01  C2'  N1'  C19  C3'  positiv
 6E5  chir_02  C4'  O38  C5'  C3'  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
 6E5  plan-1  S01   0.020
 6E5  plan-1  C02   0.020
 6E5  plan-1  C03   0.020
 6E5  plan-1  C04   0.020
 6E5  plan-1  C05   0.020
 6E5  plan-1  C06   0.020
 6E5  plan-1  H02   0.020
 6E5  plan-1  H03   0.020
 6E5  plan-1  H04   0.020
 6E5  plan-2  S21   0.020
 6E5  plan-2  C22   0.020
 6E5  plan-2  C23   0.020
 6E5  plan-2  C24   0.020
 6E5  plan-2  C25   0.020
 6E5  plan-2  C26   0.020
 6E5  plan-2  H23   0.020
 6E5  plan-2  H24   0.020
 6E5  plan-2  H22   0.020
 6E5  plan-3  N07   0.020
 6E5  plan-3  C11   0.020
 6E5  plan-3  C12   0.020
 6E5  plan-3  C13   0.020
 6E5  plan-3  C14   0.020
 6E5  plan-3  C15   0.020
 6E5  plan-3  C16   0.020
 6E5  plan-3  C17   0.020
 6E5  plan-3  H12   0.020
 6E5  plan-3  H13   0.020
 6E5  plan-3  H14   0.020
 6E5  plan-3  H16   0.020
 6E5  plan-4  C30   0.020
 6E5  plan-4  C31   0.020
 6E5  plan-4  C32   0.020
 6E5  plan-4  C33   0.020
 6E5  plan-4  C34   0.020
 6E5  plan-4  C35   0.020
 6E5  plan-4  C37   0.020
 6E5  plan-4  H30   0.020
 6E5  plan-4  H32   0.020
 6E5  plan-4  H33   0.020
 6E5  plan-4  H34   0.020
 6E5  plan-4  N27   0.020
 6E5  plan-5  C05   0.020
 6E5  plan-5  C06   0.020
 6E5  plan-5  N07   0.020
 6E5  plan-5  N08   0.020
 6E5  plan-5  C11   0.020
 6E5  plan-5  HN07  0.020
 6E5  plan-5  HN08  0.020
 6E5  plan-6  C25   0.020
 6E5  plan-6  C26   0.020
 6E5  plan-6  N28   0.020
 6E5  plan-6  C31   0.020
 6E5  plan-6  HN28  0.020
 6E5  plan-6  N27   0.020
 6E5  plan-6  HN27  0.020

