# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:50:50 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CN1CCOCC1)Nc2sc3cc(ccc3n2)n4cnc5cnc6cnc(cc6c45)c7ccccc7
#
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
 6DA  6DA  N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine  ligand  62  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6DA
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
 6DA  C1   C  CH2   0  -0.295   5.9949   0.8416   0.6573
 6DA  C2   C  CH2   0  -0.304   8.2995   0.9882   0.0054
 6DA  C3   C  CH2   0  -0.188   9.3602   0.3990  -0.9045
 6DA  C11  C  CR16  0  -0.275  -1.3611   2.1267   0.5934
 6DA  C12  C  CR56  0  -0.254  -0.0238   1.7843   0.5288
 6DA  C13  C  CR15  0   0.102  -4.1041   3.4995  -0.6916
 6DA  C14  C  CR56  0   0.052  -5.6741   2.1240  -0.3662
 6DA  C15  C  CR16  0  -0.122  -6.9116   1.4681  -0.1861
 6DA  C16  C  CR66  0   0.055  -5.8275  -0.5387   0.0799
 6DA  C17  C  CR16  0  -0.095  -5.9191  -1.9252   0.3238
 6DA  C18  C  CR6   0   0.226  -3.6485  -2.2228   0.2236
 6DA  C19  C  CR16  0  -0.377  -3.4311  -0.8811   0.0033
 6DA  C20  C  CR66  0   0.207  -4.5263  -0.0077  -0.0841
 6DA  C21  C  CR56  0   0.377  -4.5005   1.3852  -0.3155
 6DA  C22  C  CR6   0   0.075  -2.5288  -3.1830   0.3124
 6DA  C23  C  CR16  0  -0.286  -2.6866  -4.3782   1.0159
 6DA  C24  C  CR16  0  -0.239  -1.6370  -5.2776   1.1258
 6DA  C25  C  CR16  0  -0.262  -0.4137  -5.0039   0.5275
 6DA  C26  C  CR16  0  -0.237  -0.2499  -3.8241  -0.1868
 6DA  C27  C  CR16  0  -0.316  -1.2980  -2.9227  -0.2943
 6DA  N6   N  N     0  -0.426  -4.8916  -2.7270   0.3900
 6DA  N5   N  N     0  -0.433  -6.9785   0.1856   0.0278
 6DA  N4   N  N     0  -0.443  -5.4011   3.4431  -0.6016
 6DA  N3   N  NR5   0  -0.599  -3.4995   2.2875  -0.5284
 6DA  C10  C  CR6   0   0.198  -2.1049   2.0165  -0.5721
 6DA  C9   C  CR16  0  -0.253  -1.5322   1.5826  -1.7658
 6DA  C8   C  CR16  0  -0.326  -0.1930   1.2394  -1.8150
 6DA  C7   C  CR56  0   0.387   0.5822   1.3327  -0.6595
 6DA  N2   N  N     0  -0.478   1.9079   1.0130  -0.5655
 6DA  S    S  S2    0   0.197   1.1577   1.8056   1.8023
 6DA  C6   C  CR5   0   0.324   2.3470   1.2080   0.6393
 6DA  N1   N  NH1   0  -0.662   3.6051   1.0130   1.0357
 6DA  C    C  CH2   0  -0.273   4.6116   0.4358   0.1669
 6DA  N    N  NT    0  -0.430   7.0456   0.2720  -0.1590
 6DA  C5   C  CH2   0  -0.313   7.2570  -1.1429   0.0992
 6DA  C4   C  CH2   0  -0.185   8.3412  -1.6844  -0.8127
 6DA  O    O  O2    0  -0.485   9.5512  -0.9768  -0.6586
 6DA  H1   H  HCH2  0   0.250   6.0670   1.9302   0.6020
 6DA  H2   H  HCH2  0   0.206   6.1109   0.5712   1.7215
 6DA  H3   H  HCH2  0   0.199   8.6530   0.9617   1.0505
 6DA  H4   H  HCH2  0   0.244   8.1551   2.0384  -0.2596
 6DA  H5   H  HCH2  0   0.201   9.0709   0.5646  -1.9520
 6DA  H6   H  HCH2  0   0.237  10.3158   0.8978  -0.7359
 6DA  H7   H  HCR6  0   0.291  -1.8221   2.4563   1.5153
 6DA  H8   H  HCR5  0   0.303  -3.5207   4.3894  -0.8773
 6DA  H9   H  HCR6  0   0.276  -7.8404   2.0283  -0.2251
 6DA  H10  H  HCR6  0   0.272  -6.9050  -2.3580   0.4649
 6DA  H11  H  HCR6  0   0.261  -2.4244  -0.5016  -0.0832
 6DA  H12  H  HCR6  0   0.254  -3.6354  -4.5985   1.4863
 6DA  H13  H  HCR6  0   0.259  -1.7750  -6.1950   1.6835
 6DA  H14  H  HCR6  0   0.260   0.4051  -5.7061   0.6136
 6DA  H15  H  HCR6  0   0.260   0.6941  -3.6071  -0.6697
 6DA  H16  H  HCR6  0   0.240  -1.1538  -2.0224  -0.8790
 6DA  H17  H  HCR6  0   0.280  -2.1470   1.5019  -2.6526
 6DA  H18  H  HCR6  0   0.271   0.2530   0.8958  -2.7384
 6DA  H19  H  HNH1  0   0.411   3.8070   1.0437   2.0227
 6DA  H20  H  HCH2  0   0.254   4.4593   0.8099  -0.8444
 6DA  H21  H  HCH2  0   0.245   4.4998  -0.6521   0.1328
 6DA  H23  H  HCH2  0   0.201   7.5354  -1.3217   1.1521
 6DA  H24  H  HCH2  0   0.245   6.3406  -1.7042  -0.0910
 6DA  H25  H  HCH2  0   0.237   8.5407  -2.7298  -0.5730
 6DA  H26  H  HCH2  0   0.201   7.9968  -1.6359  -1.8555

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
 6DA  O    C3   single    1.411  0.020  1.411
 6DA  O    C4   single    1.410  0.020  1.410
 6DA  C3   C2   single    1.517  0.020  1.517
 6DA  C4   C5   single    1.517  0.020  1.517
 6DA  C26  C25  aromatic  1.389  0.020  1.389
 6DA  C26  C27  aromatic  1.387  0.020  1.387
 6DA  C25  C24  aromatic  1.389  0.020  1.389
 6DA  C2   N    single    1.453  0.020  1.453
 6DA  C27  C22  aromatic  1.397  0.020  1.397
 6DA  C5   N    single    1.454  0.020  1.454
 6DA  N    C1   single    1.447  0.020  1.447
 6DA  C24  C23  aromatic  1.387  0.020  1.387
 6DA  C22  C23  aromatic  1.396  0.020  1.396
 6DA  C22  C18  single    1.478  0.020  1.478
 6DA  C1   C    single    1.523  0.020  1.523
 6DA  N6   C18  aromatic  1.352  0.020  1.352
 6DA  N6   C17  aromatic  1.305  0.020  1.305
 6DA  C18  C19  aromatic  1.377  0.020  1.377
 6DA  C    N1   single    1.449  0.020  1.449
 6DA  C17  C16  aromatic  1.411  0.020  1.411
 6DA  N1   C6   single    1.333  0.020  1.333
 6DA  C19  C20  aromatic  1.404  0.020  1.404
 6DA  N2   C6   aromatic  1.297  0.020  1.297
 6DA  N2   C7   aromatic  1.367  0.020  1.367
 6DA  C6   S    aromatic  1.768  0.020  1.768
 6DA  C16  C20  aromatic  1.415  0.020  1.415
 6DA  C16  N5   aromatic  1.361  0.020  1.361
 6DA  C7   C8   aromatic  1.395  0.020  1.395
 6DA  C7   C12  aromatic  1.408  0.020  1.408
 6DA  C20  C21  aromatic  1.412  0.020  1.412
 6DA  S    C12  aromatic  1.737  0.020  1.737
 6DA  C8   C9   aromatic  1.383  0.020  1.383
 6DA  C12  C11  aromatic  1.382  0.020  1.382
 6DA  C9   C10  aromatic  1.393  0.020  1.393
 6DA  N5   C15  aromatic  1.302  0.020  1.302
 6DA  C11  C10  aromatic  1.387  0.020  1.387
 6DA  C10  N3   single    1.421  0.020  1.421
 6DA  C21  N3   aromatic  1.364  0.020  1.364
 6DA  C21  C14  aromatic  1.388  0.020  1.388
 6DA  N3   C13  aromatic  1.364  0.020  1.364
 6DA  C15  C14  aromatic  1.412  0.020  1.412
 6DA  C14  N4   aromatic  1.367  0.020  1.367
 6DA  C13  N4   aromatic  1.301  0.020  1.301
 6DA  C1   H1   single    0.970  0.020  1.090
 6DA  C1   H2   single    0.970  0.020  1.090
 6DA  C2   H3   single    0.970  0.020  1.090
 6DA  C2   H4   single    0.970  0.020  1.090
 6DA  C3   H5   single    0.970  0.020  1.090
 6DA  C3   H6   single    0.970  0.020  1.090
 6DA  C11  H7   single    0.930  0.020  1.080
 6DA  C13  H8   single    0.930  0.020  1.080
 6DA  C15  H9   single    0.930  0.020  1.080
 6DA  C17  H10  single    0.930  0.020  1.080
 6DA  C19  H11  single    0.930  0.020  1.080
 6DA  C23  H12  single    0.930  0.020  1.080
 6DA  C24  H13  single    0.930  0.020  1.080
 6DA  C25  H14  single    0.930  0.020  1.080
 6DA  C26  H15  single    0.930  0.020  1.080
 6DA  C27  H16  single    0.930  0.020  1.080
 6DA  C9   H17  single    0.930  0.020  1.080
 6DA  C8   H18  single    0.930  0.020  1.080
 6DA  N1   H19  single    0.860  0.020  1.020
 6DA  C    H20  single    0.970  0.020  1.090
 6DA  C    H21  single    0.970  0.020  1.090
 6DA  C5   H23  single    0.970  0.020  1.090
 6DA  C5   H24  single    0.970  0.020  1.090
 6DA  C4   H25  single    0.970  0.020  1.090
 6DA  C4   H26  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
 6DA  H2   C1   H1   106.61  3.000
 6DA  H2   C1   N    111.78  3.000
 6DA  H1   C1   N    108.41  3.000
 6DA  H2   C1   C    109.91  3.000
 6DA  H1   C1   C    108.01  3.000
 6DA  N    C1   C    111.90  3.000
 6DA  H4   C2   H3   107.16  3.000
 6DA  H4   C2   N    109.41  3.000
 6DA  H3   C2   N    111.82  3.000
 6DA  H4   C2   C3   108.68  3.000
 6DA  H3   C2   C3   109.56  3.000
 6DA  N    C2   C3   110.13  3.000
 6DA  H6   C3   H5   107.99  3.000
 6DA  H6   C3   O    107.48  3.000
 6DA  H5   C3   O    110.40  3.000
 6DA  H6   C3   C2   110.01  3.000
 6DA  H5   C3   C2   109.22  3.000
 6DA  O    C3   C2   111.66  3.000
 6DA  H7   C11  C10  120.77  3.000
 6DA  H7   C11  C12  121.84  3.000
 6DA  C10  C11  C12  117.38  3.000
 6DA  S    C12  C7   109.26  3.000
 6DA  S    C12  C11  128.37  3.000
 6DA  C7   C12  C11  122.36  3.000
 6DA  H8   C13  N3   120.87  3.000
 6DA  H8   C13  N4   125.87  3.000
 6DA  N3   C13  N4   113.26  3.000
 6DA  N4   C14  C21  110.55  3.000
 6DA  N4   C14  C15  130.16  3.000
 6DA  C21  C14  C15  119.29  3.000
 6DA  H9   C15  N5   118.06  3.000
 6DA  H9   C15  C14  120.37  3.000
 6DA  N5   C15  C14  121.57  3.000
 6DA  N5   C16  C20  125.00  3.000
 6DA  N5   C16  C17  118.34  3.000
 6DA  C20  C16  C17  116.66  3.000
 6DA  H10  C17  N6   117.60  3.000
 6DA  H10  C17  C16  118.24  3.000
 6DA  N6   C17  C16  124.15  3.000
 6DA  N6   C18  C22  116.55  3.000
 6DA  N6   C18  C19  121.90  3.000
 6DA  C22  C18  C19  121.54  3.000
 6DA  H11  C19  C20  120.26  3.000
 6DA  H11  C19  C18  120.18  3.000
 6DA  C20  C19  C18  119.55  3.000
 6DA  C21  C20  C19  127.57  3.000
 6DA  C21  C20  C16  113.95  3.000
 6DA  C19  C20  C16  118.47  3.000
 6DA  N3   C21  C20  133.73  3.000
 6DA  N3   C21  C14  105.23  3.000
 6DA  C20  C21  C14  121.04  3.000
 6DA  C27  C22  C23  118.56  3.000
 6DA  C23  C22  C18  120.07  3.000
 6DA  C27  C22  C18  121.37  3.000
 6DA  H12  C23  C24  119.83  3.000
 6DA  H12  C23  C22  119.52  3.000
 6DA  C24  C23  C22  120.65  3.000
 6DA  H13  C24  C25  120.09  3.000
 6DA  H13  C24  C23  119.61  3.000
 6DA  C25  C24  C23  120.31  3.000
 6DA  H14  C25  C26  120.20  3.000
 6DA  H14  C25  C24  120.28  3.000
 6DA  C26  C25  C24  119.53  3.000
 6DA  H15  C26  C27  119.63  3.000
 6DA  H15  C26  C25  120.18  3.000
 6DA  C27  C26  C25  120.19  3.000
 6DA  H16  C27  C26  118.79  3.000
 6DA  H16  C27  C22  120.44  3.000
 6DA  C26  C27  C22  120.75  3.000
 6DA  C18  N6   C17  119.25  3.000
 6DA  C16  N5   C15  119.15  3.000
 6DA  C14  N4   C13  104.64  3.000
 6DA  C10  N3   C21  126.76  3.000
 6DA  C21  N3   C13  106.32  3.000
 6DA  C10  N3   C13  126.91  3.000
 6DA  C9   C10  N3   119.28  3.000
 6DA  N3   C10  C11  119.02  3.000
 6DA  C9   C10  C11  121.62  3.000
 6DA  H17  C9   C8   120.16  3.000
 6DA  H17  C9   C10  119.46  3.000
 6DA  C8   C9   C10  120.38  3.000
 6DA  H18  C8   C7   119.96  3.000
 6DA  H18  C8   C9   120.56  3.000
 6DA  C7   C8   C9   119.47  3.000
 6DA  N2   C7   C8   125.48  3.000
 6DA  C8   C7   C12  118.78  3.000
 6DA  N2   C7   C12  115.74  3.000
 6DA  C6   N2   C7   110.92  3.000
 6DA  C6   S    C12   88.35  3.000
 6DA  N1   C6   S    119.26  3.000
 6DA  S    C6   N2   115.73  3.000
 6DA  N1   C6   N2   125.00  3.000
 6DA  H19  N1   C    117.39  3.000
 6DA  H19  N1   C6   118.40  3.000
 6DA  C    N1   C6   122.36  3.000
 6DA  H21  C    H20  107.36  3.000
 6DA  H21  C    N1   110.10  3.000
 6DA  H20  C    N1   108.83  3.000
 6DA  H21  C    C1   111.58  3.000
 6DA  H20  C    C1   109.54  3.000
 6DA  N1   C    C1   109.37  3.000
 6DA  C5   N    C2   109.52  3.000
 6DA  C5   N    C1   112.85  3.000
 6DA  C2   N    C1   111.63  3.000
 6DA  H24  C5   H23  107.14  3.000
 6DA  H24  C5   C4   108.17  3.000
 6DA  H23  C5   C4   109.59  3.000
 6DA  H24  C5   N    110.34  3.000
 6DA  H23  C5   N    111.34  3.000
 6DA  C4   C5   N    110.16  3.000
 6DA  H26  C4   H25  107.93  3.000
 6DA  H26  C4   O    110.51  3.000
 6DA  H25  C4   O    107.45  3.000
 6DA  H26  C4   C5   109.31  3.000
 6DA  H25  C4   C5   109.92  3.000
 6DA  O    C4   C5   111.63  3.000
 6DA  C4   O    C3   110.74  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
 6DA  CONST_01  N2   C7   C12  C11  180.00   0.0  0
 6DA  CONST_02  C8   C7   C12  C11    0.00   0.0  0
 6DA  CONST_03  C6   S    C12  C11  180.00   0.0  0
 6DA  CONST_04  C8   C9   C10  C11    0.00   0.0  0
 6DA  CONST_07  C6   N2   C7   C12    0.00   0.0  0
 6DA  CONST_08  C9   C8   C7   C12    0.00   0.0  0
 6DA  CONST_09  N2   C6   S    C12    0.00   0.0  0
 6DA  CONST_10  C9   C10  C11  C12    0.00   0.0  0
 6DA  CONST_11  N3   C10  C11  C12  180.00   0.0  0
 6DA  CONST_13  C20  C21  N3   C13  180.00   0.0  0
 6DA  CONST_14  C14  C21  N3   C13    0.00   0.0  0
 6DA  CONST_15  C21  C14  N4   C13    0.00   0.0  0
 6DA  CONST_16  C15  C14  N4   C13  180.00   0.0  0
 6DA  CONST_17  C19  C20  C21  C14  180.00   0.0  0
 6DA  CONST_18  C16  C20  C21  C14    0.00   0.0  0
 6DA  CONST_19  C10  N3   C21  C14  180.00   0.0  0
 6DA  CONST_20  C16  N5   C15  C14    0.00   0.0  0
 6DA  CONST_21  N3   C13  N4   C14    0.00   0.0  0
 6DA  CONST_22  C17  C16  N5   C15  180.00   0.0  0
 6DA  CONST_23  C20  C16  N5   C15    0.00   0.0  0
 6DA  CONST_24  C20  C21  C14  C15    0.00   0.0  0
 6DA  CONST_25  N3   C21  C14  C15  180.00   0.0  0
 6DA  CONST_26  C18  N6   C17  C16    0.00   0.0  0
 6DA  CONST_27  C18  C19  C20  C16    0.00   0.0  0
 6DA  CONST_28  N3   C21  C20  C16  180.00   0.0  0
 6DA  CONST_29  C22  C18  N6   C17  180.00   0.0  0
 6DA  CONST_30  C19  C18  N6   C17    0.00   0.0  0
 6DA  CONST_31  C19  C20  C16  C17    0.00   0.0  0
 6DA  CONST_32  C21  C20  C16  C17  180.00   0.0  0
 6DA  CONST_33  C26  C27  C22  C18  180.00   0.0  0
 6DA  CONST_34  C24  C23  C22  C18  180.00   0.0  0
 6DA  CONST_35  C21  C20  C19  C18  180.00   0.0  0
 6DA  CONST_38  N5   C16  C20  C19  180.00   0.0  0
 6DA  CONST_39  N3   C21  C20  C19    0.00   0.0  0
 6DA  CONST_40  C22  C18  C19  C20  180.00   0.0  0
 6DA  CONST_41  N6   C18  C19  C20    0.00   0.0  0
 6DA  CONST_42  N6   C17  C16  C20    0.00   0.0  0
 6DA  CONST_43  C10  N3   C21  C20    0.00   0.0  0
 6DA  CONST_44  N4   C14  C21  C20  180.00   0.0  0
 6DA  CONST_45  N5   C16  C20  C21    0.00   0.0  0
 6DA  CONST_47  N4   C13  N3   C21    0.00   0.0  0
 6DA  CONST_48  N5   C15  C14  C21    0.00   0.0  0
 6DA  CONST_49  C25  C26  C27  C22    0.00   0.0  0
 6DA  CONST_50  C25  C24  C23  C22    0.00   0.0  0
 6DA  CONST_51  C26  C25  C24  C23    0.00   0.0  0
 6DA  CONST_52  C26  C27  C22  C23    0.00   0.0  0
 6DA  CONST_54  C27  C26  C25  C24    0.00   0.0  0
 6DA  CONST_55  C27  C22  C23  C24    0.00   0.0  0
 6DA  CONST_57  N5   C16  C17  N6   180.00   0.0  0
 6DA  CONST_58  N4   C14  C15  N5   180.00   0.0  0
 6DA  CONST_59  N3   C21  C14  N4     0.00   0.0  0
 6DA  CONST_60  C10  N3   C13  N4   180.00   0.0  0
 6DA  CONST_61  C8   C9   C10  N3   180.00   0.0  0
 6DA  CONST_62  C7   C8   C9   C10    0.00   0.0  0
 6DA  CONST_63  C7   C12  C11  C10    0.00   0.0  0
 6DA  CONST_64  S    C12  C11  C10  180.00   0.0  0
 6DA  CONST_65  N2   C7   C8   C9   180.00   0.0  0
 6DA  CONST_66  C6   N2   C7   C8   180.00   0.0  0
 6DA  CONST_67  S    C12  C7   C8   180.00   0.0  0
 6DA  CONST_68  S    C6   N2   C7     0.00   0.0  0
 6DA  CONST_69  C6   S    C12  C7     0.00   0.0  0
 6DA  CONST_70  S    C12  C7   N2     0.00   0.0  0
 6DA  CONST_71  N1   C6   S    C12  180.00   0.0  0
 6DA  CONST_72  N1   C6   N2   C7   180.00   0.0  0
 6DA  CONST_73  H17  C9   C10  C11  180.00   0.0  0
 6DA  CONST_74  H18  C8   C7   C12  180.00   0.0  0
 6DA  CONST_75  H8   C13  N4   C14  180.00   0.0  0
 6DA  CONST_76  H11  C19  C20  C16  180.00   0.0  0
 6DA  CONST_77  H9   C15  N5   C16  180.00   0.0  0
 6DA  CONST_78  H16  C27  C22  C18    0.00   0.0  0
 6DA  CONST_79  H12  C23  C22  C18    0.00   0.0  0
 6DA  CONST_80  H10  C17  N6   C18  180.00   0.0  0
 6DA  CONST_81  H15  C26  C27  C22  180.00   0.0  0
 6DA  CONST_82  H13  C24  C23  C22  180.00   0.0  0
 6DA  CONST_83  H14  C25  C24  C23  180.00   0.0  0
 6DA  CONST_84  H7   C11  C10  N3     0.00   0.0  0
 6DA  CONST_85  C    N1   C6   N2     0.00   0.0  0
 6DA  CONST_86  C    N1   C6   S    180.00   0.0  0
 6DA  CONST_87  H19  N1   C6   N2   180.00   0.0  0
 6DA  Var_01    C4   C5   N    C2   -56.53  30.0  1
 6DA  Var_02    C5   C4   O    C3   -57.22  30.0  1
 6DA  Var_03    C5   N    C2   C3    56.52  30.0  1
 6DA  Var_04    O    C3   C2   N    -57.33  30.0  1
 6DA  Var_05    O    C4   C5   N     57.32  30.0  1
 6DA  Var_06    C    C1   N    C2   160.70  30.0  3
 6DA  Var_07    C6   N1   C    C1   157.53  30.0  3
 6DA  Var_08    N    C1   C    N1   178.90  30.0  2

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
 6DA  plan-1  C18  0.020
 6DA  plan-1  C22  0.020
 6DA  plan-1  C23  0.020
 6DA  plan-1  C24  0.020
 6DA  plan-1  C25  0.020
 6DA  plan-1  C26  0.020
 6DA  plan-1  C27  0.020
 6DA  plan-1  H12  0.020
 6DA  plan-1  H13  0.020
 6DA  plan-1  H14  0.020
 6DA  plan-1  H15  0.020
 6DA  plan-1  H16  0.020
 6DA  plan-2  C11  0.020
 6DA  plan-2  C12  0.020
 6DA  plan-2  N3   0.020
 6DA  plan-2  C10  0.020
 6DA  plan-2  C9   0.020
 6DA  plan-2  C8   0.020
 6DA  plan-2  C7   0.020
 6DA  plan-2  N2   0.020
 6DA  plan-2  S    0.020
 6DA  plan-2  C6   0.020
 6DA  plan-2  N1   0.020
 6DA  plan-2  H7   0.020
 6DA  plan-2  H17  0.020
 6DA  plan-2  H18  0.020
 6DA  plan-3  C13  0.020
 6DA  plan-3  C14  0.020
 6DA  plan-3  C15  0.020
 6DA  plan-3  C16  0.020
 6DA  plan-3  C17  0.020
 6DA  plan-3  C18  0.020
 6DA  plan-3  C19  0.020
 6DA  plan-3  C20  0.020
 6DA  plan-3  C21  0.020
 6DA  plan-3  C22  0.020
 6DA  plan-3  N6   0.020
 6DA  plan-3  N5   0.020
 6DA  plan-3  N4   0.020
 6DA  plan-3  N3   0.020
 6DA  plan-3  C10  0.020
 6DA  plan-3  H8   0.020
 6DA  plan-3  H9   0.020
 6DA  plan-3  H10  0.020
 6DA  plan-3  H11  0.020
 6DA  plan-4  C6   0.020
 6DA  plan-4  N1   0.020
 6DA  plan-4  C    0.020
 6DA  plan-4  H19  0.020

