# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:03:24 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
#
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
 SLQ  SLQ  (2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol  ligand  61  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLQ
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
 SLQ  N1    N  N     0  -0.536  -1.9588  -0.6988  -0.1469
 SLQ  O1    O  OH1   0  -0.674  -4.2389  -3.8675  -1.7506
 SLQ  C2    C  CR6   0   0.579  -3.2855  -0.6850   0.0644
 SLQ  N2    N  NH1   0  -0.660  -3.8738  -1.8752   0.3127
 SLQ  N3    N  N     0  -0.528  -4.0876   0.3836   0.0625
 SLQ  C4    C  CR56  0   0.493  -3.4181   1.5100  -0.1541
 SLQ  C5    C  CR56  0  -0.053  -2.0526   1.6436  -0.3595
 SLQ  C6    C  CR6   0   0.512  -1.3174   0.4433  -0.3603
 SLQ  N6    N  NH1   0  -0.661   0.0109   0.4271  -0.5672
 SLQ  N7    N  N     0  -0.457  -1.7135   2.9601  -0.5509
 SLQ  C8    C  CR15  0   0.090  -2.8443   3.5966  -0.4604
 SLQ  N9    N  NR5   0  -0.503  -3.9173   2.7758  -0.2314
 SLQ  C1'   C  CR6   0   0.067   2.2273  -0.5642  -0.5724
 SLQ  C10   C  CH3   0  -0.646  -5.5725   3.4166   1.4582
 SLQ  C11   C  CH3   0  -0.678  -5.6911   4.3464  -0.8854
 SLQ  C12   C  CH1   0  -0.091  -3.2038  -3.1571   0.2892
 SLQ  C13   C  CH2   0  -0.442  -3.9656  -4.1502   1.1651
 SLQ  C14   C  CH3   0  -0.658  -4.0672  -3.7187   2.6217
 SLQ  C15   C  CH2   0  -0.156  -2.9894  -3.6753  -1.1265
 SLQ  C1B   C  CR6   0   0.227   6.4263   0.0444   0.0861
 SLQ  N1B   N  N     0  -0.428   6.8305   0.0370   1.3561
 SLQ  C2'   C  CR16  0  -0.269   2.7025  -0.1009   0.6535
 SLQ  C2B   C  CR16  0  -0.339   7.3215   0.2566  -0.9635
 SLQ  C3'   C  CR16  0  -0.270   4.0564   0.0890   0.8626
 SLQ  C3B   C  CR16  0  -0.151   8.6629   0.4448  -0.6766
 SLQ  C4'   C  CR6   0   0.065   4.9817  -0.1682  -0.1526
 SLQ  C4B   C  CR16  0  -0.327   9.0783   0.4250   0.6460
 SLQ  C5'   C  CR16  0  -0.305   4.5043  -0.6328  -1.3764
 SLQ  C5B   C  CR16  0  -0.073   8.1150   0.2221   1.6229
 SLQ  C6'   C  CR16  0  -0.292   3.1456  -0.8254  -1.5814
 SLQ  CA'   C  CH2   0  -0.322   0.7577  -0.7913  -0.7920
 SLQ  HO1   H  HOH1  0   0.455  -4.0802  -4.1759  -2.6467
 SLQ  HN2   H  HNH1  0   0.380  -4.8802  -1.8663   0.3471
 SLQ  HN6   H  HNH1  0   0.398   0.4277   1.2888  -0.8829
 SLQ  H8    H  HCR5  0   0.284  -2.9602   4.6655  -0.5554
 SLQ  H9    H  HCH1  0   0.261  -5.8993   2.2934  -0.3354
 SLQ  H10   H  HCH3  0   0.241  -5.3254   2.5446   2.0634
 SLQ  H10A  H  HCH3  0   0.229  -4.9816   4.2622   1.8140
 SLQ  H10B  H  HCH3  0   0.238  -6.6254   3.6498   1.6162
 SLQ  H11   H  HCH3  0   0.248  -5.4578   4.1711  -1.9356
 SLQ  H11A  H  HCH3  0   0.253  -6.7633   4.5203  -0.8027
 SLQ  H11B  H  HCH3  0   0.234  -5.1879   5.2601  -0.5657
 SLQ  H12   H  HCH1  0   0.243  -2.2076  -3.0207   0.7186
 SLQ  H13   H  HCH2  0   0.226  -4.9655  -4.3229   0.7572
 SLQ  H13A  H  HCH2  0   0.230  -3.4451  -5.1095   1.1067
 SLQ  H14   H  HCH3  0   0.229  -4.5391  -4.4955   3.2240
 SLQ  H14A  H  HCH3  0   0.217  -3.0803  -3.5251   3.0466
 SLQ  H14B  H  HCH3  0   0.221  -4.6595  -2.8105   2.7353
 SLQ  H15   H  HCH2  0   0.192  -2.4161  -4.6110  -1.0660
 SLQ  H15A  H  HCH2  0   0.209  -2.3708  -2.9545  -1.6746
 SLQ  H2'   H  HCR6  0   0.255   2.0053   0.1115   1.4551
 SLQ  H2B   H  HCR6  0   0.269   6.9789   0.2899  -1.9885
 SLQ  H3'   H  HCR6  0   0.253   4.4051   0.4465   1.8219
 SLQ  H3B   H  HCR6  0   0.275   9.3719   0.6115  -1.4768
 SLQ  H4B   H  HCR6  0   0.272  10.1151   0.5672   0.9168
 SLQ  H5'   H  HCR6  0   0.254   5.1894  -0.8644  -2.1819
 SLQ  H5B   H  HCR6  0   0.262   8.3945   0.2064   2.6707
 SLQ  H6'   H  HCR6  0   0.258   2.7994  -1.1901  -2.5409
 SLQ  HA'   H  HCH2  0   0.267   0.3867  -1.5519  -0.1039
 SLQ  HA'A  H  HCH2  0   0.248   0.5879  -1.1779  -1.8024
 SLQ  C9    C  CH1   0  -0.114  -5.3106   3.1563  -0.0190

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
 SLQ  N1   C2    aromatic  1.343  0.020  1.343
 SLQ  N1   C6    aromatic  1.327  0.020  1.327
 SLQ  O1   C15   single    1.410  0.020  1.410
 SLQ  C2   N2    single    1.351  0.020  1.351
 SLQ  C2   N3    aromatic  1.336  0.020  1.336
 SLQ  N2   C12   single    1.447  0.020  1.447
 SLQ  N3   C4    aromatic  1.328  0.020  1.328
 SLQ  C4   C5    aromatic  1.387  0.020  1.387
 SLQ  C4   N9    aromatic  1.363  0.020  1.363
 SLQ  C5   C6    aromatic  1.408  0.020  1.408
 SLQ  C5   N7    aromatic  1.373  0.020  1.373
 SLQ  C6   N6    single    1.344  0.020  1.344
 SLQ  N6   CA'   single    1.447  0.020  1.447
 SLQ  N7   C8    aromatic  1.301  0.020  1.301
 SLQ  C8   N9    aromatic  1.370  0.020  1.370
 SLQ  C9   N9    single    1.460  0.020  1.460
 SLQ  C9   C10   single    1.523  0.020  1.523
 SLQ  C9   C11   single    1.520  0.020  1.520
 SLQ  C1'  C2'   aromatic  1.394  0.020  1.394
 SLQ  C1'  C6'   aromatic  1.389  0.020  1.389
 SLQ  C1'  CA'   single    1.503  0.020  1.503
 SLQ  C12  C13   single    1.528  0.020  1.528
 SLQ  C12  C15   single    1.523  0.020  1.523
 SLQ  C13  C14   single    1.522  0.020  1.522
 SLQ  C1B  N1B   aromatic  1.333  0.020  1.333
 SLQ  C1B  C2B   aromatic  1.396  0.020  1.396
 SLQ  C1B  C4'   single    1.479  0.020  1.479
 SLQ  N1B  C5B   aromatic  1.325  0.020  1.325
 SLQ  C2'  C3'   aromatic  1.383  0.020  1.383
 SLQ  C2B  C3B   aromatic  1.385  0.020  1.385
 SLQ  C3'  C4'   aromatic  1.398  0.020  1.398
 SLQ  C3B  C4B   aromatic  1.386  0.020  1.386
 SLQ  C4'  C5'   aromatic  1.393  0.020  1.393
 SLQ  C4B  C5B   aromatic  1.387  0.020  1.387
 SLQ  C5'  C6'   aromatic  1.388  0.020  1.388
 SLQ  O1   HO1   single    0.850  0.020  0.980
 SLQ  N2   HN2   single    0.860  0.020  1.020
 SLQ  N6   HN6   single    0.890  0.020  1.040
 SLQ  C8   H8    single    0.930  0.020  1.080
 SLQ  C9   H9    single    0.970  0.020  1.090
 SLQ  C10  H10   single    0.970  0.020  1.090
 SLQ  C10  H10A  single    0.970  0.020  1.090
 SLQ  C10  H10B  single    0.970  0.020  1.090
 SLQ  C11  H11   single    0.970  0.020  1.090
 SLQ  C11  H11A  single    0.970  0.020  1.090
 SLQ  C11  H11B  single    0.970  0.020  1.090
 SLQ  C12  H12   single    0.970  0.020  1.090
 SLQ  C13  H13   single    0.970  0.020  1.090
 SLQ  C13  H13A  single    0.970  0.020  1.090
 SLQ  C14  H14   single    0.970  0.020  1.090
 SLQ  C14  H14A  single    0.970  0.020  1.090
 SLQ  C14  H14B  single    0.970  0.020  1.090
 SLQ  C15  H15   single    0.970  0.020  1.090
 SLQ  C15  H15A  single    0.970  0.020  1.090
 SLQ  C2'  H2'   single    0.930  0.020  1.080
 SLQ  C2B  H2B   single    0.930  0.020  1.080
 SLQ  C3'  H3'   single    0.930  0.020  1.080
 SLQ  C3B  H3B   single    0.930  0.020  1.080
 SLQ  C4B  H4B   single    0.930  0.020  1.080
 SLQ  C5'  H5'   single    0.930  0.020  1.080
 SLQ  C5B  H5B   single    0.930  0.020  1.080
 SLQ  C6'  H6'   single    0.930  0.020  1.080
 SLQ  CA'  HA'   single    0.970  0.020  1.090
 SLQ  CA'  HA'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
 SLQ  C6    N1   C2    119.58  3.000
 SLQ  HO1   O1   C15   108.07  3.000
 SLQ  N3    C2   N2    116.33  3.000
 SLQ  N3    C2   N1    126.93  3.000
 SLQ  N2    C2   N1    116.74  3.000
 SLQ  HN2   N2   C12   118.12  3.000
 SLQ  HN2   N2   C2    115.70  3.000
 SLQ  C12   N2   C2    125.18  3.000
 SLQ  C4    N3   C2    112.08  3.000
 SLQ  N9    C4   C5    105.23  3.000
 SLQ  N9    C4   N3    127.76  3.000
 SLQ  C5    C4   N3    127.01  3.000
 SLQ  N7    C5   C6    133.52  3.000
 SLQ  N7    C5   C4    110.86  3.000
 SLQ  C6    C5   C4    115.60  3.000
 SLQ  N6    C6   C5    121.77  3.000
 SLQ  N6    C6   N1    119.46  3.000
 SLQ  C5    C6   N1    118.77  3.000
 SLQ  HN6   N6   CA'   117.25  3.000
 SLQ  HN6   N6   C6    116.51  3.000
 SLQ  CA'   N6   C6    122.97  3.000
 SLQ  C8    N7   C5    104.17  3.000
 SLQ  H8    C8   N9    121.59  3.000
 SLQ  H8    C8   N7    124.88  3.000
 SLQ  N9    C8   N7    113.53  3.000
 SLQ  C9    N9   C8    127.99  3.000
 SLQ  C9    N9   C4    125.69  3.000
 SLQ  C8    N9   C4    106.20  3.000
 SLQ  CA'   C1'  C6'   120.78  3.000
 SLQ  CA'   C1'  C2'   120.80  3.000
 SLQ  C6'   C1'  C2'   118.42  3.000
 SLQ  H10B  C10  H10A  108.06  3.000
 SLQ  H10B  C10  H10   108.05  3.000
 SLQ  H10A  C10  H10   108.43  3.000
 SLQ  H10B  C10  C9    110.08  3.000
 SLQ  H10A  C10  C9    110.83  3.000
 SLQ  H10   C10  C9    111.28  3.000
 SLQ  H11B  C11  H11A  107.34  3.000
 SLQ  H11B  C11  H11   108.56  3.000
 SLQ  H11A  C11  H11   108.03  3.000
 SLQ  H11B  C11  C9    111.91  3.000
 SLQ  H11A  C11  C9    109.15  3.000
 SLQ  H11   C11  C9    111.69  3.000
 SLQ  H12   C12  C15   106.21  3.000
 SLQ  H12   C12  C13   108.08  3.000
 SLQ  C15   C12  C13   112.46  3.000
 SLQ  H12   C12  N2    107.76  3.000
 SLQ  C15   C12  N2    112.45  3.000
 SLQ  C13   C12  N2    109.62  3.000
 SLQ  H13A  C13  H13   106.08  3.000
 SLQ  H13A  C13  C14   109.37  3.000
 SLQ  H13   C13  C14   109.92  3.000
 SLQ  H13A  C13  C12   107.60  3.000
 SLQ  H13   C13  C12   110.16  3.000
 SLQ  C14   C13  C12   113.42  3.000
 SLQ  H14B  C14  H14A  107.62  3.000
 SLQ  H14B  C14  H14   107.51  3.000
 SLQ  H14A  C14  H14   107.61  3.000
 SLQ  H14B  C14  C13   111.85  3.000
 SLQ  H14A  C14  C13   111.24  3.000
 SLQ  H14   C14  C13   110.82  3.000
 SLQ  H15A  C15  H15   107.03  3.000
 SLQ  H15A  C15  C12   108.69  3.000
 SLQ  H15   C15  C12   108.18  3.000
 SLQ  H15A  C15  O1    111.60  3.000
 SLQ  H15   C15  O1    111.76  3.000
 SLQ  C12   C15  O1    109.46  3.000
 SLQ  C4'   C1B  C2B   121.79  3.000
 SLQ  C4'   C1B  N1B   116.68  3.000
 SLQ  C2B   C1B  N1B   121.53  3.000
 SLQ  C5B   N1B  C1B   119.02  3.000
 SLQ  H2'   C2'  C3'   119.42  3.000
 SLQ  H2'   C2'  C1'   119.76  3.000
 SLQ  C3'   C2'  C1'   120.82  3.000
 SLQ  H2B   C2B  C3B   119.95  3.000
 SLQ  H2B   C2B  C1B   120.95  3.000
 SLQ  C3B   C2B  C1B   119.09  3.000
 SLQ  H3'   C3'  C4'   119.45  3.000
 SLQ  H3'   C3'  C2'   119.68  3.000
 SLQ  C4'   C3'  C2'   120.87  3.000
 SLQ  H3B   C3B  C4B   120.76  3.000
 SLQ  H3B   C3B  C2B   120.17  3.000
 SLQ  C4B   C3B  C2B   119.08  3.000
 SLQ  C5'   C4'  C3'   118.20  3.000
 SLQ  C5'   C4'  C1B   121.61  3.000
 SLQ  C3'   C4'  C1B   120.19  3.000
 SLQ  H4B   C4B  C5B   120.60  3.000
 SLQ  H4B   C4B  C3B   121.63  3.000
 SLQ  C5B   C4B  C3B   117.78  3.000
 SLQ  H5'   C5'  C6'   118.69  3.000
 SLQ  H5'   C5'  C4'   120.54  3.000
 SLQ  C6'   C5'  C4'   120.77  3.000
 SLQ  H5B   C5B  C4B   120.24  3.000
 SLQ  H5B   C5B  N1B   116.26  3.000
 SLQ  C4B   C5B  N1B   123.50  3.000
 SLQ  H6'   C6'  C5'   119.38  3.000
 SLQ  H6'   C6'  C1'   119.70  3.000
 SLQ  C5'   C6'  C1'   120.93  3.000
 SLQ  HA'A  CA'  HA'   106.44  3.000
 SLQ  HA'A  CA'  C1'   109.86  3.000
 SLQ  HA'   CA'  C1'   110.23  3.000
 SLQ  HA'A  CA'  N6    111.14  3.000
 SLQ  HA'   CA'  N6    108.28  3.000
 SLQ  C1'   CA'  N6    110.78  3.000
 SLQ  H9    C9   C11   108.59  3.000
 SLQ  H9    C9   C10   108.88  3.000
 SLQ  C11   C9   C10   112.09  3.000
 SLQ  H9    C9   N9    105.46  3.000
 SLQ  C11   C9   N9    111.10  3.000
 SLQ  C10   C9   N9    110.48  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
 SLQ  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 SLQ  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 SLQ  CONST_03  N7   C5   C6   N1    180.00   0.0  0
 SLQ  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 SLQ  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 SLQ  CONST_06  N9   C4   N3   C2    180.00   0.0  0
 SLQ  CONST_07  C6   N1   C2   N3      0.00   0.0  0
 SLQ  CONST_08  C6   C5   C4   N3      0.00   0.0  0
 SLQ  CONST_09  N7   C5   C4   N3    180.00   0.0  0
 SLQ  CONST_10  C8   N9   C4   N3    180.00   0.0  0
 SLQ  CONST_11  C8   N7   C5   C4      0.00   0.0  0
 SLQ  CONST_12  N7   C8   N9   C4      0.00   0.0  0
 SLQ  CONST_13  C8   N9   C4   C5      0.00   0.0  0
 SLQ  CONST_14  N9   C8   N7   C5      0.00   0.0  0
 SLQ  CONST_15  N9   C4   C5   C6    180.00   0.0  0
 SLQ  CONST_16  C8   N7   C5   C6    180.00   0.0  0
 SLQ  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 SLQ  CONST_18  C4'  C3'  C2'  C1'     0.00   0.0  0
 SLQ  CONST_19  C4'  C5'  C6'  C1'     0.00   0.0  0
 SLQ  CONST_20  C4B  C5B  N1B  C1B     0.00   0.0  0
 SLQ  CONST_21  C4B  C3B  C2B  C1B     0.00   0.0  0
 SLQ  CONST_22  C2'  C3'  C4'  C1B   180.00   0.0  0
 SLQ  CONST_23  C6'  C5'  C4'  C1B   180.00   0.0  0
 SLQ  CONST_24  C3B  C2B  C1B  N1B     0.00   0.0  0
 SLQ  CONST_27  C3B  C4B  C5B  N1B     0.00   0.0  0
 SLQ  CONST_28  C5'  C6'  C1'  C2'     0.00   0.0  0
 SLQ  CONST_29  C5'  C4'  C3'  C2'     0.00   0.0  0
 SLQ  CONST_30  C5B  N1B  C1B  C2B     0.00   0.0  0
 SLQ  CONST_33  C5B  C4B  C3B  C2B     0.00   0.0  0
 SLQ  CONST_34  C6'  C1'  C2'  C3'     0.00   0.0  0
 SLQ  CONST_35  C6'  C5'  C4'  C3'     0.00   0.0  0
 SLQ  CONST_36  C4'  C1B  C2B  C3B   180.00   0.0  0
 SLQ  CONST_37  C5B  N1B  C1B  C4'   180.00   0.0  0
 SLQ  CONST_38  N6   C6   N1   C2    180.00   0.0  0
 SLQ  CONST_39  C6   N1   C2   N2    180.00   0.0  0
 SLQ  CONST_40  C4   N3   C2   N2    180.00   0.0  0
 SLQ  CONST_41  C9   N9   C4   N3      0.00   0.0  0
 SLQ  CONST_42  N6   C6   C5   C4    180.00   0.0  0
 SLQ  CONST_43  C9   N9   C4   C5    180.00   0.0  0
 SLQ  CONST_44  N7   C5   C6   N6      0.00   0.0  0
 SLQ  CONST_45  C9   N9   C8   N7    180.00   0.0  0
 SLQ  CONST_46  CA'  C1'  C2'  C3'   180.00   0.0  0
 SLQ  CONST_47  CA'  C1'  C6'  C5'   180.00   0.0  0
 SLQ  CONST_48  H8   C8   N9   C4    180.00   0.0  0
 SLQ  CONST_49  H3'  C3'  C2'  C1'   180.00   0.0  0
 SLQ  CONST_50  H5'  C5'  C6'  C1'   180.00   0.0  0
 SLQ  CONST_51  H5B  C5B  N1B  C1B   180.00   0.0  0
 SLQ  CONST_52  H3B  C3B  C2B  C1B   180.00   0.0  0
 SLQ  CONST_53  H2B  C2B  C1B  N1B   180.00   0.0  0
 SLQ  CONST_54  H4B  C4B  C5B  N1B   180.00   0.0  0
 SLQ  CONST_55  H6'  C6'  C1'  C2'   180.00   0.0  0
 SLQ  CONST_56  H2'  C2'  C3'  C4'   180.00   0.0  0
 SLQ  CONST_57  C12  N2   C2   N1      0.00   0.0  0
 SLQ  CONST_58  CA'  N6   C6   N1      0.00   0.0  0
 SLQ  CONST_59  C12  N2   C2   N3    180.00   0.0  0
 SLQ  CONST_60  CA'  N6   C6   C5    180.00   0.0  0
 SLQ  CONST_61  HN2  N2   C2   N1    180.00   0.0  0
 SLQ  CONST_62  HN6  N6   C6   N1    180.00   0.0  0
 SLQ  Var_01    C10  C9   N9   C4     87.18  30.0  2
 SLQ  Var_02    C1'  CA'  N6   C6   -162.62  30.0  3
 SLQ  Var_03    C2'  C1'  CA'  N6     58.28  30.0  2
 SLQ  Var_04    H10  C10  C9   N9    -57.33  30.0  3
 SLQ  Var_05    H11  C11  C9   N9     53.19  30.0  3
 SLQ  Var_06    H14  C14  C13  C12  -174.97  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
 SLQ  chir_01  C12  N2  C13  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
 SLQ  plan-1  C1'  0.020
 SLQ  plan-1  C1B  0.020
 SLQ  plan-1  C2'  0.020
 SLQ  plan-1  C3'  0.020
 SLQ  plan-1  C4'  0.020
 SLQ  plan-1  C5'  0.020
 SLQ  plan-1  C6'  0.020
 SLQ  plan-1  CA'  0.020
 SLQ  plan-1  H2'  0.020
 SLQ  plan-1  H3'  0.020
 SLQ  plan-1  H5'  0.020
 SLQ  plan-1  H6'  0.020
 SLQ  plan-2  C1B  0.020
 SLQ  plan-2  N1B  0.020
 SLQ  plan-2  C2B  0.020
 SLQ  plan-2  C3B  0.020
 SLQ  plan-2  C4'  0.020
 SLQ  plan-2  C4B  0.020
 SLQ  plan-2  C5B  0.020
 SLQ  plan-2  H2B  0.020
 SLQ  plan-2  H3B  0.020
 SLQ  plan-2  H4B  0.020
 SLQ  plan-2  H5B  0.020
 SLQ  plan-3  N1   0.020
 SLQ  plan-3  C2   0.020
 SLQ  plan-3  N2   0.020
 SLQ  plan-3  N3   0.020
 SLQ  plan-3  C4   0.020
 SLQ  plan-3  C5   0.020
 SLQ  plan-3  C6   0.020
 SLQ  plan-3  N6   0.020
 SLQ  plan-3  N7   0.020
 SLQ  plan-3  C8   0.020
 SLQ  plan-3  N9   0.020
 SLQ  plan-3  H8   0.020
 SLQ  plan-3  C9   0.020
 SLQ  plan-4  C2   0.020
 SLQ  plan-4  N2   0.020
 SLQ  plan-4  C12  0.020
 SLQ  plan-4  HN2  0.020
 SLQ  plan-5  C6   0.020
 SLQ  plan-5  N6   0.020
 SLQ  plan-5  CA'  0.020
 SLQ  plan-5  HN6  0.020

