# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:52:34 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
#
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
 6R0  6R0  (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one  ligand  69  33  .  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_6R0
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
 6R0  C1   C  CR5   0   0.521   7.5153  -0.6104   1.0859
 6R0  C2   C  CH2   0  -0.576   6.1429  -1.2309   1.2390
 6R0  C3   C  CR15  0  -0.270   5.6589  -1.3790  -0.1977
 6R0  C7   C  CH2   0  -0.280   4.1542  -1.4054  -0.4076
 6R0  C8   C  CH1   0  -0.047   2.1070  -0.1526  -0.0469
 6R0  C9   C  CH2   0  -0.461   1.3447  -0.4919  -1.3344
 6R0  C10  C  CH2   0  -0.449  -0.1513  -0.6258  -1.0695
 6R0  C11  C  CH1   0  -0.049  -0.7147   0.6446  -0.4414
 6R0  C12  C  CH2   0  -0.436   0.0505   0.9950   0.8354
 6R0  C13  C  CH2   0  -0.447   1.5448   1.1312   0.5607
 6R0  C14  C  CR6   0   0.467  -3.0115   1.4760  -0.0386
 6R0  C15  C  CR16  0   0.033  -3.4432   3.7309  -0.0509
 6R0  C16  C  CR56  0   0.475  -5.1318   2.4088   0.4706
 6R0  C19  C  CR15  0  -0.081  -6.4368   0.6584   0.8766
 6R0  C20  C  CH1   0  -0.403  -4.8870  -1.3317   0.4394
 6R0  C21  C  CH2   0  -0.446  -4.7021  -1.7534  -1.0254
 6R0  C22  C  CH2   0  -0.177  -4.4052  -3.2408  -1.1198
 6R0  C24  C  CH2   0  -0.444  -5.9339  -2.2446   1.0754
 6R0  O    O  O     0  -0.505   8.3863  -0.5420   1.9404
 6R0  N1   N  NT    0  -0.422   3.5573  -0.1090  -0.1721
 6R0  C6   C  CH2   0  -0.300   4.0874   0.8612  -1.1112
 6R0  C5   C  CH2   0  -0.424   5.5602   1.0933  -0.8136
 6R0  C4   C  CR15  0  -0.069   6.3590  -0.2089  -0.9029
 6R0  N    N  NR5   0  -0.442   7.6120  -0.1296  -0.1704
 6R0  C    C  CH3   0  -0.526   8.7162   0.6669  -0.6383
 6R0  N2   N  NH1   0  -0.683  -2.1341   0.4690  -0.2038
 6R0  C17  C  CR56  0  -0.119  -4.3637   1.2488   0.3036
 6R0  C18  C  CR5   0   0.059  -5.2195   0.1236   0.5611
 6R0  N5   N  NR15  0  -0.669  -6.3790   2.0294   0.8231
 6R0  N4   N  N     0  -0.456  -4.7086   3.6666   0.3040
 6R0  N3   N  N     0  -0.489  -2.5852   2.7273  -0.2239
 6R0  C23  C  CH2   0  -0.181  -5.5635  -3.7036   0.8613
 6R0  O1   O  O2    0  -0.483  -5.4079  -4.0193  -0.5051
 6R0  H1   H  HCH2  0   0.270   6.1919  -2.1692   1.7921
 6R0  H2   H  HCH2  0   0.267   5.5046  -0.5461   1.8066
 6R0  H3   H  HCR5  0   0.260   6.0680  -2.3087  -0.6042
 6R0  H4   H  HCH2  0   0.200   3.9564  -1.7733  -1.4288
 6R0  H5   H  HCH2  0   0.237   3.7107  -2.1373   0.2734
 6R0  H6   H  HCH1  0   0.218   1.8989  -0.9541   0.6744
 6R0  H7   H  HCH2  0   0.221   1.5121   0.2917  -2.0819
 6R0  H8   H  HCH2  0   0.240   1.7174  -1.4227  -1.7695
 6R0  H9   H  HCH2  0   0.244  -0.6832  -0.8509  -1.9972
 6R0  H10  H  HCH2  0   0.219  -0.3233  -1.4706  -0.3906
 6R0  H11  H  HCH1  0   0.239  -0.5967   1.4643  -1.1547
 6R0  H12  H  HCH2  0   0.241  -0.3404   1.9236   1.2569
 6R0  H13  H  HCH2  0   0.215  -0.1218   0.2089   1.5792
 6R0  H14  H  HCH2  0   0.235   2.0812   1.3659   1.4830
 6R0  H15  H  HCH2  0   0.217   1.6979   1.9754  -0.1197
 6R0  H16  H  HCR6  0   0.242  -3.0387   4.7244  -0.2169
 6R0  H17  H  HCR5  0   0.286  -7.3591   0.1678   1.1406
 6R0  H18  H  HCH1  0   0.231  -3.9430  -1.5261   0.9687
 6R0  H19  H  HCH2  0   0.233  -5.6140  -1.5188  -1.5823
 6R0  H20  H  HCH2  0   0.231  -3.8920  -1.1936  -1.5004
 6R0  H21  H  HCH2  0   0.238  -4.3511  -3.5569  -2.1630
 6R0  H22  H  HCH2  0   0.193  -3.4252  -3.4493  -0.6630
 6R0  H23  H  HCH2  0   0.244  -6.0183  -2.0487   2.1472
 6R0  H24  H  HCH2  0   0.228  -6.9164  -2.0513   0.6340
 6R0  H26  H  HCH2  0   0.196   3.9607   0.5408  -2.1597
 6R0  H27  H  HCH2  0   0.243   3.5543   1.8064  -1.0092
 6R0  H28  H  HCH2  0   0.240   5.9727   1.8382  -1.4981
 6R0  H29  H  HCH2  0   0.225   5.6442   1.5035   0.1967
 6R0  H30  H  HCR5  0   0.253   6.5576  -0.4468  -1.9519
 6R0  H31  H  HCH3  0   0.253   9.6313   0.3642  -0.1348
 6R0  H32  H  HCH3  0   0.246   8.8460   0.5153  -1.7092
 6R0  H33  H  HCH3  0   0.237   8.5621   1.7339  -0.4590
 6R0  H34  H  HNH1  0   0.393  -2.4182  -0.4405   0.1200
 6R0  H35  H  HNR5  0   0.410  -7.1448   2.6538   1.0174
 6R0  H36  H  HCH2  0   0.196  -4.6385  -3.9303   1.4127
 6R0  H37  H  HCH2  0   0.237  -6.3440  -4.3587   1.2518

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
 6R0  O1   C23  single    1.411  0.020  1.411
 6R0  O1   C22  single    1.410  0.020  1.410
 6R0  C23  C24  single    1.520  0.020  1.520
 6R0  C22  C21  single    1.520  0.020  1.520
 6R0  C24  C20  single    1.528  0.020  1.528
 6R0  C21  C20  single    1.536  0.020  1.536
 6R0  C19  C18  aromatic  1.367  0.020  1.367
 6R0  C19  N5   aromatic  1.373  0.020  1.373
 6R0  C20  C18  single    1.498  0.020  1.498
 6R0  C18  C17  aromatic  1.437  0.020  1.437
 6R0  N5   C16  aromatic  1.350  0.020  1.350
 6R0  C17  C16  aromatic  1.401  0.020  1.401
 6R0  C17  C14  aromatic  1.413  0.020  1.413
 6R0  C16  N4   aromatic  1.337  0.020  1.337
 6R0  N4   C15  aromatic  1.316  0.020  1.316
 6R0  C14  N2   single    1.346  0.020  1.346
 6R0  C14  N3   aromatic  1.335  0.020  1.335
 6R0  N2   C11  single    1.450  0.020  1.450
 6R0  C15  N3   aromatic  1.332  0.020  1.332
 6R0  C10  C11  single    1.525  0.020  1.525
 6R0  C10  C9   single    1.525  0.020  1.525
 6R0  C11  C12  single    1.529  0.020  1.529
 6R0  C9   C8   single    1.534  0.020  1.534
 6R0  C12  C13  single    1.525  0.020  1.525
 6R0  C8   C13  single    1.528  0.020  1.528
 6R0  C8   N1   single    1.456  0.020  1.456
 6R0  N1   C6   single    1.451  0.020  1.451
 6R0  N1   C7   single    1.447  0.020  1.447
 6R0  C    N    single    1.440  0.020  1.440
 6R0  C6   C5   single    1.520  0.020  1.520
 6R0  O    C1   double    1.222  0.020  1.222
 6R0  C7   C3   single    1.519  0.020  1.519
 6R0  N    C1   single    1.349  0.020  1.349
 6R0  N    C4   single    1.453  0.020  1.453
 6R0  C1   C2   single    1.514  0.020  1.514
 6R0  C5   C4   single    1.530  0.020  1.530
 6R0  C4   C3   single    1.535  0.020  1.535
 6R0  C3   C2   single    1.523  0.020  1.523
 6R0  C2   H1   single    0.970  0.020  1.090
 6R0  C2   H2   single    0.970  0.020  1.090
 6R0  C3   H3   single    0.970  0.020  1.090
 6R0  C7   H4   single    0.970  0.020  1.090
 6R0  C7   H5   single    0.970  0.020  1.090
 6R0  C8   H6   single    0.970  0.020  1.090
 6R0  C9   H7   single    0.970  0.020  1.090
 6R0  C9   H8   single    0.970  0.020  1.090
 6R0  C10  H9   single    0.970  0.020  1.090
 6R0  C10  H10  single    0.970  0.020  1.090
 6R0  C11  H11  single    0.970  0.020  1.090
 6R0  C12  H12  single    0.970  0.020  1.090
 6R0  C12  H13  single    0.970  0.020  1.090
 6R0  C13  H14  single    0.970  0.020  1.090
 6R0  C13  H15  single    0.970  0.020  1.090
 6R0  C15  H16  single    0.930  0.020  1.080
 6R0  C19  H17  single    0.930  0.020  1.080
 6R0  C20  H18  single    0.970  0.020  1.090
 6R0  C21  H19  single    0.970  0.020  1.090
 6R0  C21  H20  single    0.970  0.020  1.090
 6R0  C22  H21  single    0.970  0.020  1.090
 6R0  C22  H22  single    0.970  0.020  1.090
 6R0  C24  H23  single    0.970  0.020  1.090
 6R0  C24  H24  single    0.970  0.020  1.090
 6R0  C6   H26  single    0.970  0.020  1.090
 6R0  C6   H27  single    0.970  0.020  1.090
 6R0  C5   H28  single    0.970  0.020  1.090
 6R0  C5   H29  single    0.970  0.020  1.090
 6R0  C4   H30  single    0.970  0.020  1.090
 6R0  C    H31  single    0.970  0.020  1.090
 6R0  C    H32  single    0.970  0.020  1.090
 6R0  C    H33  single    0.970  0.020  1.090
 6R0  N2   H34  single    0.860  0.020  1.020
 6R0  N5   H35  single    0.860  0.020  1.020
 6R0  C23  H36  single    0.970  0.020  1.090
 6R0  C23  H37  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
 6R0  N    C1   O    125.47  3.000
 6R0  N    C1   C2   107.78  3.000
 6R0  O    C1   C2   126.75  3.000
 6R0  H2   C2   H1   107.54  3.000
 6R0  H2   C2   C3   111.38  3.000
 6R0  H1   C2   C3   114.15  3.000
 6R0  H2   C2   C1   108.94  3.000
 6R0  H1   C2   C1   111.31  3.000
 6R0  C3   C2   C1   103.44  3.000
 6R0  H3   C3   C4   107.85  3.000
 6R0  H3   C3   C7   107.71  3.000
 6R0  C4   C3   C7   113.67  3.000
 6R0  H3   C3   C2   108.31  3.000
 6R0  C4   C3   C2   102.37  3.000
 6R0  C7   C3   C2   116.53  3.000
 6R0  H5   C7   H4   106.29  3.000
 6R0  H5   C7   N1   109.33  3.000
 6R0  H4   C7   N1   112.06  3.000
 6R0  H5   C7   C3   109.10  3.000
 6R0  H4   C7   C3   108.13  3.000
 6R0  N1   C7   C3   111.75  3.000
 6R0  H6   C8   N1   105.48  3.000
 6R0  H6   C8   C13  106.40  3.000
 6R0  N1   C8   C13  112.06  3.000
 6R0  H6   C8   C9   107.19  3.000
 6R0  N1   C8   C9   115.42  3.000
 6R0  C13  C8   C9   109.69  3.000
 6R0  H8   C9   H7   106.58  3.000
 6R0  H8   C9   C10  109.20  3.000
 6R0  H7   C9   C10  109.33  3.000
 6R0  H8   C9   C8   110.68  3.000
 6R0  H7   C9   C8   109.78  3.000
 6R0  C10  C9   C8   111.16  3.000
 6R0  H10  C10  H9   106.88  3.000
 6R0  H10  C10  C11  109.18  3.000
 6R0  H9   C10  C11  109.97  3.000
 6R0  H10  C10  C9   109.20  3.000
 6R0  H9   C10  C9   110.37  3.000
 6R0  C11  C10  C9   111.15  3.000
 6R0  H11  C11  N2   107.67  3.000
 6R0  H11  C11  C12  108.61  3.000
 6R0  N2   C11  C12  112.38  3.000
 6R0  H11  C11  C10  108.42  3.000
 6R0  C12  C11  C10  110.48  3.000
 6R0  N2   C11  C10  109.16  3.000
 6R0  H13  C12  H12  106.96  3.000
 6R0  H13  C12  C13  109.90  3.000
 6R0  H12  C12  C13  110.13  3.000
 6R0  H13  C12  C11  108.89  3.000
 6R0  H12  C12  C11  109.75  3.000
 6R0  C13  C12  C11  111.12  3.000
 6R0  H15  C13  H14  106.88  3.000
 6R0  H15  C13  C12  108.53  3.000
 6R0  H14  C13  C12  110.37  3.000
 6R0  H15  C13  C8   110.44  3.000
 6R0  H14  C13  C8   109.61  3.000
 6R0  C12  C13  C8   110.92  3.000
 6R0  N3   C14  C17  119.34  3.000
 6R0  N3   C14  N2   118.43  3.000
 6R0  C17  C14  N2   122.22  3.000
 6R0  H16  C15  N3   115.45  3.000
 6R0  H16  C15  N4   116.38  3.000
 6R0  N3   C15  N4   128.16  3.000
 6R0  N4   C16  N5   126.08  3.000
 6R0  N4   C16  C17  126.17  3.000
 6R0  N5   C16  C17  107.74  3.000
 6R0  H17  C19  N5   120.01  3.000
 6R0  H17  C19  C18  129.85  3.000
 6R0  N5   C19  C18  110.14  3.000
 6R0  H18  C20  C18  108.86  3.000
 6R0  H18  C20  C24  106.39  3.000
 6R0  C18  C20  C24  113.25  3.000
 6R0  H18  C20  C21  107.89  3.000
 6R0  C18  C20  C21  111.79  3.000
 6R0  C24  C20  C21  108.39  3.000
 6R0  H20  C21  H19  106.66  3.000
 6R0  H20  C21  C22  109.24  3.000
 6R0  H19  C21  C22  109.94  3.000
 6R0  H20  C21  C20  111.29  3.000
 6R0  H19  C21  C20  109.05  3.000
 6R0  C22  C21  C20  110.59  3.000
 6R0  H22  C22  H21  107.32  3.000
 6R0  H22  C22  O1   110.33  3.000
 6R0  H21  C22  O1   106.98  3.000
 6R0  H22  C22  C21  109.48  3.000
 6R0  H21  C22  C21  110.64  3.000
 6R0  O1   C22  C21  111.98  3.000
 6R0  H24  C24  H23  107.14  3.000
 6R0  H24  C24  C23  109.35  3.000
 6R0  H23  C24  C23  109.20  3.000
 6R0  H24  C24  C20  109.98  3.000
 6R0  H23  C24  C20  110.74  3.000
 6R0  C23  C24  C20  110.36  3.000
 6R0  C6   N1   C8   116.07  3.000
 6R0  C6   N1   C7   110.07  3.000
 6R0  C8   N1   C7   113.46  3.000
 6R0  H27  C6   H26  106.53  3.000
 6R0  H27  C6   C5   108.85  3.000
 6R0  H26  C6   C5   109.96  3.000
 6R0  H27  C6   N1   109.92  3.000
 6R0  H26  C6   N1   112.27  3.000
 6R0  C5   C6   N1   109.23  3.000
 6R0  H29  C5   H28  107.11  3.000
 6R0  H29  C5   C4   109.45  3.000
 6R0  H28  C5   C4   110.27  3.000
 6R0  H29  C5   C6   108.21  3.000
 6R0  H28  C5   C6   110.32  3.000
 6R0  C4   C5   C6   111.37  3.000
 6R0  H30  C4   N    109.79  3.000
 6R0  H30  C4   C5   109.62  3.000
 6R0  N    C4   C5   111.97  3.000
 6R0  H30  C4   C3   110.95  3.000
 6R0  C5   C4   C3   112.56  3.000
 6R0  N    C4   C3   101.73  3.000
 6R0  C    N    C4   121.85  3.000
 6R0  C4   N    C1   112.84  3.000
 6R0  C    N    C1   123.71  3.000
 6R0  H33  C    H32  108.29  3.000
 6R0  H33  C    H31  108.33  3.000
 6R0  H32  C    H31  108.43  3.000
 6R0  H33  C    N    112.26  3.000
 6R0  H32  C    N    109.51  3.000
 6R0  H31  C    N    109.94  3.000
 6R0  H34  N2   C14  116.92  3.000
 6R0  H34  N2   C11  116.01  3.000
 6R0  C14  N2   C11  124.60  3.000
 6R0  C18  C17  C16  107.48  3.000
 6R0  C16  C17  C14  114.85  3.000
 6R0  C18  C17  C14  137.66  3.000
 6R0  C17  C18  C20  127.89  3.000
 6R0  C17  C18  C19  105.39  3.000
 6R0  C20  C18  C19  126.64  3.000
 6R0  H35  N5   C19  125.42  3.000
 6R0  H35  N5   C16  125.34  3.000
 6R0  C19  N5   C16  109.24  3.000
 6R0  C16  N4   C15  112.57  3.000
 6R0  C15  N3   C14  118.85  3.000
 6R0  H37  C23  H36  107.35  3.000
 6R0  H37  C23  O1   106.92  3.000
 6R0  H36  C23  O1   110.27  3.000
 6R0  H37  C23  C24  110.57  3.000
 6R0  H36  C23  C24  109.38  3.000
 6R0  O1   C23  C24  112.21  3.000
 6R0  C23  O1   C22  112.15  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
 6R0  CONST_01  C19  C18  C17  C14   180.00   0.0  0
 6R0  CONST_02  N5   C16  C17  C14   180.00   0.0  0
 6R0  CONST_03  N4   C16  C17  C14     0.00   0.0  0
 6R0  CONST_04  N4   C15  N3   C14     0.00   0.0  0
 6R0  CONST_05  N5   C16  N4   C15   180.00   0.0  0
 6R0  CONST_06  C17  C16  N4   C15     0.00   0.0  0
 6R0  CONST_07  C17  C14  N3   C15     0.00   0.0  0
 6R0  CONST_08  C18  C19  N5   C16     0.00   0.0  0
 6R0  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 6R0  CONST_10  N3   C14  C17  C16     0.00   0.0  0
 6R0  CONST_11  N3   C15  N4   C16     0.00   0.0  0
 6R0  CONST_12  C17  C16  N5   C19     0.00   0.0  0
 6R0  CONST_13  N4   C16  N5   C19   180.00   0.0  0
 6R0  CONST_14  N5   C19  C18  C17     0.00   0.0  0
 6R0  CONST_15  N5   C16  C17  C18     0.00   0.0  0
 6R0  CONST_16  N4   C16  C17  C18   180.00   0.0  0
 6R0  CONST_17  N3   C14  C17  C18   180.00   0.0  0
 6R0  CONST_18  C20  C18  C17  C14     0.00   0.0  0
 6R0  CONST_19  C20  C18  C17  C16   180.00   0.0  0
 6R0  CONST_20  N5   C19  C18  C20   180.00   0.0  0
 6R0  CONST_21  C4   N    C1   C2      0.00   0.0  0
 6R0  CONST_22  N2   C14  N3   C15   180.00   0.0  0
 6R0  CONST_23  N2   C14  C17  C16   180.00   0.0  0
 6R0  CONST_24  C18  C17  C14  N2      0.00   0.0  0
 6R0  CONST_25  C17  C14  N2   C11   180.00   0.0  0
 6R0  CONST_26  N3   C14  N2   C11     0.00   0.0  0
 6R0  CONST_27  C    N    C1   C2    180.00   0.0  0
 6R0  CONST_28  C4   N    C1   O     180.00   0.0  0
 6R0  CONST_29  H16  C15  N3   C14   180.00   0.0  0
 6R0  CONST_30  H17  C19  N5   C16   180.00   0.0  0
 6R0  CONST_31  H35  N5   C16  C17   180.00   0.0  0
 6R0  CONST_32  C    N    C1   O       0.00   0.0  0
 6R0  CONST_33  H34  N2   C14  C17     0.00   0.0  0
 6R0  Var_01    C8   N1   C7   C3   -166.16  30.0  1
 6R0  Var_02    N    C1   C2   C3     15.57  30.0  1
 6R0  Var_03    C5   C6   N1   C7    -67.17  30.0  1
 6R0  Var_04    C11  C10  C9   C8     56.77  30.0  1
 6R0  Var_05    C11  C12  C13  C8    -57.42  30.0  1
 6R0  Var_06    O1   C23  C24  C20   -56.70  30.0  1
 6R0  Var_07    O1   C22  C21  C20    56.32  30.0  1
 6R0  Var_08    C24  C23  O1   C22    59.32  30.0  1
 6R0  Var_09    C4   C5   C6   N1     58.41  30.0  1
 6R0  Var_10    H31  C    N    C1     32.52  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
 6R0  chir_01  C3   C7   C4   C2   negativ
 6R0  chir_02  C8   N1   C9   C13  positiv
 6R0  chir_03  C11  N2   C10  C12  positiv
 6R0  chir_04  C20  C24  C21  C18  negativ
 6R0  chir_05  C4   N    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
 6R0  plan-1  C11  0.020
 6R0  plan-1  C14  0.020
 6R0  plan-1  N2   0.020
 6R0  plan-1  H34  0.020
 6R0  plan-2  C14  0.020
 6R0  plan-2  C15  0.020
 6R0  plan-2  C16  0.020
 6R0  plan-2  C19  0.020
 6R0  plan-2  C20  0.020
 6R0  plan-2  N2   0.020
 6R0  plan-2  C17  0.020
 6R0  plan-2  C18  0.020
 6R0  plan-2  N5   0.020
 6R0  plan-2  N4   0.020
 6R0  plan-2  N3   0.020
 6R0  plan-2  H16  0.020
 6R0  plan-2  H17  0.020
 6R0  plan-2  H35  0.020
 6R0  plan-3  C1   0.020
 6R0  plan-3  C2   0.020
 6R0  plan-3  O    0.020
 6R0  plan-3  C4   0.020
 6R0  plan-3  N    0.020
 6R0  plan-3  C    0.020

