# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:32:34 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1
#
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
 5GR  5GR  N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide  ligand  66  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5GR
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
 5GR  C1   C  CH2   0  -0.706    6.4138  -0.0414  -0.2826
 5GR  C2   C  CR6   0   0.220    9.0107   0.6235   0.3180
 5GR  C6   C  CR6   0   0.286   11.0904   1.3476   0.8232
 5GR  C9   C  CR15  0  -0.045    1.7906  -3.0798  -1.8092
 5GR  C12  C  CR6   0   0.142   -1.4668  -2.1336  -0.5743
 5GR  C15  C  CR16  0  -0.395   -2.9789  -1.7925   1.7531
 5GR  C18  C  CR5   0   0.153   -6.1124   1.0758   1.2654
 5GR  C21  C  CR6   0   0.110   -9.8350   1.9367  -0.6598
 5GR  C27  C  CR16  0  -0.425   -2.4686  -1.1800  -0.5232
 5GR  O    O  O     0  -0.420    5.7631  -2.3083  -0.7036
 5GR  C    C  C     0   0.566    5.4403  -1.1462  -0.6279
 5GR  S    S  S2    0   0.075    8.0164  -0.8012   0.0546
 5GR  N1   N  N     0  -0.440   10.2651   0.3242   0.6236
 5GR  C7   C  CH3   0  -0.722   12.5022   1.0282   1.1890
 5GR  C5   C  CR16  0  -0.400   10.6389   2.6585   0.7067
 5GR  C3   C  CR6   0   0.301    9.3059   2.8612   0.3864
 5GR  C4   C  CH3   0  -0.719    8.7201   4.2266   0.2416
 5GR  N    N  N     0  -0.428    8.4850   1.8255   0.1925
 5GR  N2   N  NH1   0  -0.710    4.1732  -0.6762  -0.8398
 5GR  C8   C  CR5   0   0.299    3.0668  -1.4266  -1.1761
 5GR  S1   S  S2    0   0.214    1.4970  -0.6826  -1.0981
 5GR  C10  C  CR5   0  -0.180    0.7993  -2.1733  -1.6388
 5GR  N3   N  N     0  -0.392    3.0670  -2.6572  -1.5535
 5GR  C11  C  CH2   0  -0.587   -0.6691  -2.3316  -1.8409
 5GR  C16  C  CR6   0   0.409   -3.2306  -1.0058   0.6353
 5GR  C14  C  CR16  0  -0.228   -1.9662  -2.7467   1.6943
 5GR  C13  C  CR16  0  -0.299   -1.2127  -2.9225   0.5488
 5GR  O1   O  O2    0  -0.474   -4.1828  -0.0508   0.5732
 5GR  C17  C  CH2   0  -0.260   -5.0927   0.0672   1.6520
 5GR  N6   N  N     0  -0.316   -6.4677   2.1015   2.0659
 5GR  N5   N  N     0  -0.100   -7.3725   2.8048   1.4769
 5GR  N4   N  NR5   0  -0.240   -7.6054   2.2586   0.2964
 5GR  C19  C  CR15  0  -0.070   -6.8490   1.1665   0.1119
 5GR  C20  C  CH2   0  -0.402   -8.6108   2.8100  -0.5942
 5GR  C26  C  CR16  0  -0.301  -10.2024   1.3267  -1.8528
 5GR  C25  C  CR16  0  -0.240  -11.3312   0.5177  -1.9114
 5GR  C24  C  CR16  0  -0.261  -12.0974   0.3121  -0.7736
 5GR  C23  C  CR16  0  -0.241  -11.7335   0.9191   0.4236
 5GR  C22  C  CR16  0  -0.278  -10.6092   1.7278   0.4798
 5GR  H1   H  HCH2  0   0.326    6.4923   0.6642  -1.1119
 5GR  H2   H  HCH2  0   0.321    6.0618   0.5157   0.5873
 5GR  H3   H  HCR5  0   0.273    1.6247  -4.0973  -2.1365
 5GR  H4   H  HCR6  0   0.282   -3.5455  -1.6824   2.6677
 5GR  H5   H  HCR6  0   0.259   -2.6771  -0.5604  -1.3880
 5GR  H6   H  HCH3  0   0.265   12.5460   0.6557   2.2140
 5GR  H7   H  HCH3  0   0.260   12.9002   0.2462   0.5435
 5GR  H8   H  HCH3  0   0.252   13.1442   1.9036   1.1210
 5GR  H9   H  HCR6  0   0.273   11.3087   3.4932   0.8585
 5GR  H10  H  HCH3  0   0.261    8.2544   4.3376  -0.7380
 5GR  H11  H  HCH3  0   0.263    7.9405   4.3842   0.9883
 5GR  H12  H  HCH3  0   0.251    9.4724   5.0030   0.3603
 5GR  H13  H  HNH1  0   0.437    4.0293   0.3153  -0.7143
 5GR  H14  H  HCH2  0   0.284   -0.8388  -3.3398  -2.2275
 5GR  H15  H  HCH2  0   0.282   -1.0226  -1.6422  -2.6114
 5GR  H16  H  HCR6  0   0.259   -1.7729  -3.3590   2.5658
 5GR  H17  H  HCR6  0   0.248   -0.4282  -3.6688   0.5218
 5GR  H18  H  HCH2  0   0.251   -4.5913   0.3899   2.5702
 5GR  H19  H  HCH2  0   0.250   -5.5641  -0.9007   1.8559
 5GR  H20  H  HCR5  0   0.312   -6.8871   0.5664  -0.7815
 5GR  H21  H  HCH2  0   0.298   -8.1656   2.9325  -1.5809
 5GR  H22  H  HCH2  0   0.301   -8.8498   3.8021  -0.2129
 5GR  H23  H  HCR6  0   0.259   -9.6061   1.4833  -2.7438
 5GR  H24  H  HCR6  0   0.260  -11.6076   0.0471  -2.8460
 5GR  H25  H  HCR6  0   0.260  -12.9759  -0.3185  -0.8167
 5GR  H26  H  HCR6  0   0.260  -12.3298   0.7643   1.3134
 5GR  H27  H  HCR6  0   0.256  -10.3321   2.1995   1.4156

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
 5GR  C26  C25  aromatic  1.390  0.020  1.390
 5GR  C26  C21  aromatic  1.389  0.020  1.389
 5GR  C25  C24  aromatic  1.387  0.020  1.387
 5GR  C20  C21  single    1.505  0.020  1.505
 5GR  C20  N4   single    1.452  0.020  1.452
 5GR  C21  C22  aromatic  1.393  0.020  1.393
 5GR  C24  C23  aromatic  1.391  0.020  1.391
 5GR  N4   N5   aromatic  1.321  0.020  1.321
 5GR  N4   C19  aromatic  1.341  0.020  1.341
 5GR  N5   N6   aromatic  1.288  0.020  1.288
 5GR  C22  C23  aromatic  1.386  0.020  1.386
 5GR  C19  C18  aromatic  1.372  0.020  1.372
 5GR  N6   C18  aromatic  1.349  0.020  1.349
 5GR  C18  C17  single    1.485  0.020  1.485
 5GR  C17  O1   single    1.416  0.020  1.416
 5GR  C15  C14  aromatic  1.393  0.020  1.393
 5GR  C15  C16  aromatic  1.390  0.020  1.390
 5GR  O1   C16  single    1.350  0.020  1.350
 5GR  C14  C13  aromatic  1.382  0.020  1.382
 5GR  C16  C27  aromatic  1.398  0.020  1.398
 5GR  C13  C12  aromatic  1.396  0.020  1.396
 5GR  C27  C12  aromatic  1.384  0.020  1.384
 5GR  C12  C11  single    1.510  0.020  1.510
 5GR  C11  C10  single    1.491  0.020  1.491
 5GR  C10  S1   aromatic  1.732  0.020  1.732
 5GR  C10  C9   aromatic  1.354  0.020  1.354
 5GR  S1   C8   aromatic  1.739  0.020  1.739
 5GR  C9   N3   aromatic  1.369  0.020  1.369
 5GR  O    C    double    1.208  0.020  1.208
 5GR  C8   N3   aromatic  1.287  0.020  1.287
 5GR  C8   N2   single    1.379  0.020  1.379
 5GR  C    N2   single    1.368  0.020  1.368
 5GR  C    C1   single    1.512  0.020  1.512
 5GR  S    C1   single    1.805  0.020  1.805
 5GR  S    C2   single    1.757  0.020  1.757
 5GR  C2   N1   aromatic  1.325  0.020  1.325
 5GR  C2   N    aromatic  1.318  0.020  1.318
 5GR  N1   C6   aromatic  1.330  0.020  1.330
 5GR  N    C3   aromatic  1.336  0.020  1.336
 5GR  C6   C7   single    1.493  0.020  1.493
 5GR  C6   C5   aromatic  1.391  0.020  1.391
 5GR  C3   C5   aromatic  1.386  0.020  1.386
 5GR  C3   C4   single    1.493  0.020  1.493
 5GR  C1   H1   single    0.970  0.020  1.090
 5GR  C1   H2   single    0.970  0.020  1.090
 5GR  C9   H3   single    0.930  0.020  1.080
 5GR  C15  H4   single    0.930  0.020  1.080
 5GR  C27  H5   single    0.930  0.020  1.080
 5GR  C7   H6   single    0.970  0.020  1.090
 5GR  C7   H7   single    0.970  0.020  1.090
 5GR  C7   H8   single    0.970  0.020  1.090
 5GR  C5   H9   single    0.930  0.020  1.080
 5GR  C4   H10  single    0.970  0.020  1.090
 5GR  C4   H11  single    0.970  0.020  1.090
 5GR  C4   H12  single    0.970  0.020  1.090
 5GR  N2   H13  single    0.860  0.020  1.020
 5GR  C11  H14  single    0.970  0.020  1.090
 5GR  C11  H15  single    0.970  0.020  1.090
 5GR  C14  H16  single    0.930  0.020  1.080
 5GR  C13  H17  single    0.930  0.020  1.080
 5GR  C17  H18  single    0.970  0.020  1.090
 5GR  C17  H19  single    0.970  0.020  1.090
 5GR  C19  H20  single    0.930  0.020  1.080
 5GR  C20  H21  single    0.970  0.020  1.090
 5GR  C20  H22  single    0.970  0.020  1.090
 5GR  C26  H23  single    0.930  0.020  1.080
 5GR  C25  H24  single    0.930  0.020  1.080
 5GR  C24  H25  single    0.930  0.020  1.080
 5GR  C23  H26  single    0.930  0.020  1.080
 5GR  C22  H27  single    0.930  0.020  1.080

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
 5GR  H2   C1   H1   107.38  3.000
 5GR  H2   C1   S    110.63  3.000
 5GR  H1   C1   S    110.50  3.000
 5GR  H2   C1   C    110.32  3.000
 5GR  H1   C1   C    110.18  3.000
 5GR  S    C1   C    107.86  3.000
 5GR  N    C2   N1   127.26  3.000
 5GR  N    C2   S    119.97  3.000
 5GR  N1   C2   S    112.76  3.000
 5GR  C5   C6   C7   121.93  3.000
 5GR  C5   C6   N1   120.74  3.000
 5GR  C7   C6   N1   117.33  3.000
 5GR  H3   C9   N3   119.34  3.000
 5GR  H3   C9   C10  123.75  3.000
 5GR  N3   C9   C10  116.91  3.000
 5GR  C13  C12  C11  120.31  3.000
 5GR  C11  C12  C27  120.25  3.000
 5GR  C13  C12  C27  119.44  3.000
 5GR  H4   C15  C14  119.11  3.000
 5GR  H4   C15  C16  121.84  3.000
 5GR  C14  C15  C16  119.05  3.000
 5GR  C19  C18  N6   107.90  3.000
 5GR  N6   C18  C17  122.87  3.000
 5GR  C19  C18  C17  129.23  3.000
 5GR  C22  C21  C26  119.31  3.000
 5GR  C22  C21  C20  120.21  3.000
 5GR  C26  C21  C20  120.48  3.000
 5GR  H5   C27  C16  119.02  3.000
 5GR  H5   C27  C12  120.23  3.000
 5GR  C16  C27  C12  120.74  3.000
 5GR  N2   C    O    124.62  3.000
 5GR  N2   C    C1   112.37  3.000
 5GR  O    C    C1   123.01  3.000
 5GR  C2   S    C1   100.90  3.000
 5GR  C6   N1   C2   116.63  3.000
 5GR  H8   C7   H7   108.97  3.000
 5GR  H8   C7   H6   108.04  3.000
 5GR  H7   C7   H6   107.27  3.000
 5GR  H8   C7   C6   111.76  3.000
 5GR  H7   C7   C6   110.72  3.000
 5GR  H6   C7   C6   109.94  3.000
 5GR  H9   C5   C3   121.03  3.000
 5GR  H9   C5   C6   120.98  3.000
 5GR  C3   C5   C6   117.99  3.000
 5GR  N    C3   C4   116.99  3.000
 5GR  C4   C3   C5   122.26  3.000
 5GR  N    C3   C5   120.75  3.000
 5GR  H12  C4   H11  108.45  3.000
 5GR  H12  C4   H10  108.71  3.000
 5GR  H11  C4   H10  107.16  3.000
 5GR  H12  C4   C3   111.77  3.000
 5GR  H11  C4   C3   110.26  3.000
 5GR  H10  C4   C3   110.36  3.000
 5GR  C3   N    C2   116.63  3.000
 5GR  H13  N2   C8   116.78  3.000
 5GR  H13  N2   C    116.75  3.000
 5GR  C8   N2   C    126.45  3.000
 5GR  N3   C8   S1   114.98  3.000
 5GR  N3   C8   N2   126.28  3.000
 5GR  S1   C8   N2   118.73  3.000
 5GR  C10  S1   C8    88.94  3.000
 5GR  C11  C10  S1   122.04  3.000
 5GR  S1   C10  C9   108.69  3.000
 5GR  C11  C10  C9   129.27  3.000
 5GR  C8   N3   C9   110.47  3.000
 5GR  H15  C11  H14  106.40  3.000
 5GR  H15  C11  C10  110.32  3.000
 5GR  H14  C11  C10  107.39  3.000
 5GR  H15  C11  C12  109.75  3.000
 5GR  H14  C11  C12  109.62  3.000
 5GR  C10  C11  C12  113.13  3.000
 5GR  O1   C16  C27  115.76  3.000
 5GR  C27  C16  C15  119.82  3.000
 5GR  O1   C16  C15  124.41  3.000
 5GR  H16  C14  C13  119.86  3.000
 5GR  H16  C14  C15  118.91  3.000
 5GR  C13  C14  C15  121.23  3.000
 5GR  H17  C13  C14  120.21  3.000
 5GR  H17  C13  C12  120.08  3.000
 5GR  C14  C13  C12  119.71  3.000
 5GR  C17  O1   C16  118.49  3.000
 5GR  H19  C17  H18  107.54  3.000
 5GR  H19  C17  O1   110.16  3.000
 5GR  H18  C17  O1   111.67  3.000
 5GR  H19  C17  C18  110.66  3.000
 5GR  H18  C17  C18  109.42  3.000
 5GR  O1   C17  C18  107.41  3.000
 5GR  N5   N6   C18  109.19  3.000
 5GR  N4   N5   N6   107.85  3.000
 5GR  C20  N4   C19  127.98  3.000
 5GR  C19  N4   N5   111.10  3.000
 5GR  C20  N4   N5   120.87  3.000
 5GR  H20  C19  N4   123.22  3.000
 5GR  H20  C19  C18  132.83  3.000
 5GR  N4   C19  C18  103.95  3.000
 5GR  H22  C20  H21  107.71  3.000
 5GR  H22  C20  N4   106.44  3.000
 5GR  H21  C20  N4   108.38  3.000
 5GR  H22  C20  C21  111.42  3.000
 5GR  H21  C20  C21  110.99  3.000
 5GR  N4   C20  C21  111.69  3.000
 5GR  H23  C26  C25  119.76  3.000
 5GR  H23  C26  C21  119.81  3.000
 5GR  C25  C26  C21  120.43  3.000
 5GR  H24  C25  C24  120.19  3.000
 5GR  H24  C25  C26  119.80  3.000
 5GR  C24  C25  C26  120.01  3.000
 5GR  H25  C24  C23  120.06  3.000
 5GR  H25  C24  C25  120.14  3.000
 5GR  C23  C24  C25  119.80  3.000
 5GR  H26  C23  C22  119.80  3.000
 5GR  H26  C23  C24  120.08  3.000
 5GR  C22  C23  C24  120.12  3.000
 5GR  H27  C22  C23  119.75  3.000
 5GR  H27  C22  C21  119.92  3.000
 5GR  C23  C22  C21  120.33  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
 5GR  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 5GR  CONST_02  C5   C3   N    C2      0.00   0.0  0
 5GR  CONST_03  N    C2   N1   C6      0.00   0.0  0
 5GR  CONST_04  N    C3   C5   C6      0.00   0.0  0
 5GR  CONST_05  C8   S1   C10  C9      0.00   0.0  0
 5GR  CONST_06  S1   C8   N3   C9      0.00   0.0  0
 5GR  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 5GR  CONST_08  C15  C16  C27  C12     0.00   0.0  0
 5GR  CONST_09  N5   N4   C19  C18     0.00   0.0  0
 5GR  CONST_10  N4   N5   N6   C18     0.00   0.0  0
 5GR  CONST_11  C24  C25  C26  C21     0.00   0.0  0
 5GR  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 5GR  CONST_13  C14  C15  C16  C27     0.00   0.0  0
 5GR  CONST_14  C14  C13  C12  C27     0.00   0.0  0
 5GR  CONST_15  C3   N    C2   N1      0.00   0.0  0
 5GR  CONST_16  C3   C5   C6   N1      0.00   0.0  0
 5GR  CONST_17  C10  C9   N3   C8      0.00   0.0  0
 5GR  CONST_18  N3   C9   C10  S1      0.00   0.0  0
 5GR  CONST_19  N3   C8   S1   C10     0.00   0.0  0
 5GR  CONST_20  C13  C14  C15  C16     0.00   0.0  0
 5GR  CONST_21  C13  C12  C27  C16     0.00   0.0  0
 5GR  CONST_22  C19  N4   N5   N6      0.00   0.0  0
 5GR  CONST_23  N4   C19  C18  N6      0.00   0.0  0
 5GR  CONST_24  C19  C18  N6   N5      0.00   0.0  0
 5GR  CONST_25  C23  C24  C25  C26     0.00   0.0  0
 5GR  CONST_26  C23  C22  C21  C26     0.00   0.0  0
 5GR  CONST_27  C22  C21  C26  C25     0.00   0.0  0
 5GR  CONST_28  C22  C23  C24  C25     0.00   0.0  0
 5GR  CONST_29  C7   C6   N1   C2    180.00   0.0  0
 5GR  CONST_30  C4   C3   N    C2    180.00   0.0  0
 5GR  CONST_31  S    C2   N1   C6    180.00   0.0  0
 5GR  CONST_32  C4   C3   C5   C6    180.00   0.0  0
 5GR  CONST_33  N2   C8   N3   C9    180.00   0.0  0
 5GR  CONST_34  O1   C16  C27  C12   180.00   0.0  0
 5GR  CONST_35  C20  N4   C19  C18   180.00   0.0  0
 5GR  CONST_36  C3   N    C2   S     180.00   0.0  0
 5GR  CONST_37  C3   C5   C6   C7    180.00   0.0  0
 5GR  CONST_38  C10  S1   C8   N2    180.00   0.0  0
 5GR  CONST_39  C11  C10  S1   C8    180.00   0.0  0
 5GR  CONST_40  C11  C10  C9   N3    180.00   0.0  0
 5GR  CONST_41  C14  C13  C12  C11   180.00   0.0  0
 5GR  CONST_42  C16  C27  C12  C11   180.00   0.0  0
 5GR  CONST_43  O1   C16  C15  C14   180.00   0.0  0
 5GR  CONST_44  N4   C19  C18  C17   180.00   0.0  0
 5GR  CONST_45  N5   N6   C18  C17   180.00   0.0  0
 5GR  CONST_46  C20  N4   N5   N6    180.00   0.0  0
 5GR  CONST_47  C25  C26  C21  C20   180.00   0.0  0
 5GR  CONST_48  C23  C22  C21  C20   180.00   0.0  0
 5GR  CONST_49  H16  C14  C13  C12   180.00   0.0  0
 5GR  CONST_50  H17  C13  C14  C15   180.00   0.0  0
 5GR  CONST_51  H5   C27  C16  C15   180.00   0.0  0
 5GR  CONST_52  H24  C25  C26  C21   180.00   0.0  0
 5GR  CONST_53  H26  C23  C22  C21   180.00   0.0  0
 5GR  CONST_54  H4   C15  C16  C27   180.00   0.0  0
 5GR  CONST_55  H9   C5   C6   N1    180.00   0.0  0
 5GR  CONST_56  H3   C9   N3   C8    180.00   0.0  0
 5GR  CONST_57  H20  C19  C18  N6    180.00   0.0  0
 5GR  CONST_58  H25  C24  C25  C26   180.00   0.0  0
 5GR  CONST_59  H27  C22  C21  C26   180.00   0.0  0
 5GR  CONST_60  H23  C26  C25  C24   180.00   0.0  0
 5GR  CONST_61  S1   C8   N2   C     180.00   0.0  0
 5GR  CONST_62  N3   C8   N2   C       0.00   0.0  0
 5GR  CONST_63  H13  N2   C8   S1      0.00   0.0  0
 5GR  CONST_64  C8   N2   C    C1    180.00   0.0  0
 5GR  CONST_65  C8   N2   C    O       0.00   0.0  0
 5GR  Var_01    C12  C11  C10  C9    117.75  30.0  3
 5GR  Var_02    N5   N4   C20  C21  -106.95  30.0  2
 5GR  Var_03    C10  C11  C12  C27   123.36  30.0  2
 5GR  Var_04    C26  C21  C20  N4   -116.36  30.0  2
 5GR  Var_05    N1   C2   S    C1    178.48  30.0  2
 5GR  Var_06    C19  C18  C17  O1     49.56  30.0  2
 5GR  Var_07    H6   C7   C6   N1    -72.34  30.0  2
 5GR  Var_08    H10  C4   C3   C5    124.38  30.0  2
 5GR  Var_09    C    C1   S    C2    176.28  30.0  3
 5GR  Var_10    S    C1   C    O      -2.91  30.0  3

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
 5GR  plan-1  C9   0.020
 5GR  plan-1  N2   0.020
 5GR  plan-1  C8   0.020
 5GR  plan-1  S1   0.020
 5GR  plan-1  C10  0.020
 5GR  plan-1  N3   0.020
 5GR  plan-1  C11  0.020
 5GR  plan-1  H3   0.020
 5GR  plan-2  C18  0.020
 5GR  plan-2  C17  0.020
 5GR  plan-2  N6   0.020
 5GR  plan-2  N5   0.020
 5GR  plan-2  N4   0.020
 5GR  plan-2  C19  0.020
 5GR  plan-2  C20  0.020
 5GR  plan-2  H20  0.020
 5GR  plan-3  C2   0.020
 5GR  plan-3  C6   0.020
 5GR  plan-3  S    0.020
 5GR  plan-3  N1   0.020
 5GR  plan-3  C7   0.020
 5GR  plan-3  C5   0.020
 5GR  plan-3  C3   0.020
 5GR  plan-3  C4   0.020
 5GR  plan-3  N    0.020
 5GR  plan-3  H9   0.020
 5GR  plan-4  C12  0.020
 5GR  plan-4  C15  0.020
 5GR  plan-4  C27  0.020
 5GR  plan-4  C11  0.020
 5GR  plan-4  C16  0.020
 5GR  plan-4  C14  0.020
 5GR  plan-4  C13  0.020
 5GR  plan-4  O1   0.020
 5GR  plan-4  H4   0.020
 5GR  plan-4  H5   0.020
 5GR  plan-4  H16  0.020
 5GR  plan-4  H17  0.020
 5GR  plan-5  C21  0.020
 5GR  plan-5  C20  0.020
 5GR  plan-5  C26  0.020
 5GR  plan-5  C25  0.020
 5GR  plan-5  C24  0.020
 5GR  plan-5  C23  0.020
 5GR  plan-5  C22  0.020
 5GR  plan-5  H23  0.020
 5GR  plan-5  H24  0.020
 5GR  plan-5  H25  0.020
 5GR  plan-5  H26  0.020
 5GR  plan-5  H27  0.020
 5GR  plan-6  C1   0.020
 5GR  plan-6  O    0.020
 5GR  plan-6  C    0.020
 5GR  plan-6  N2   0.020
 5GR  plan-6  C8   0.020
 5GR  plan-6  H13  0.020

