# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:26:13 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Nc2ccc(OCCn3cccc3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
#
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
 2R5  2R5  N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide  ligand  69  37  .  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_2R5
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
 2R5  C01  C  CH3   0  -0.765    2.4563   4.3127  -0.2660
 2R5  C02  C  CR6   0  -0.092    1.3341   3.3243  -0.2268
 2R5  C03  C  CR6   0   0.528    1.5398   1.9224  -0.2462
 2R5  N04  N  NH1   0  -0.785    2.8172   1.4502  -0.2888
 2R5  C05  C  CR6   0   0.387    3.2824   0.1389  -0.2287
 2R5  C06  C  CR16  0  -0.283    2.5612  -0.9740  -0.6745
 2R5  C07  C  CR16  0  -0.240    3.1214  -2.2383  -0.5986
 2R5  C08  C  CR16  0  -0.262    4.3993  -2.4368  -0.0951
 2R5  C09  C  CR6   0  -0.170    5.1094  -1.3246   0.3237
 2R5  C10  C  CR16  0  -0.329    4.5689  -0.0506   0.2731
 2R5  S11  S  S     0   1.384    6.7202  -1.5222   1.0439
 2R5  O12  O  OS    0  -0.669    6.6812  -0.9630   2.3897
 2R5  O13  O  OS    0  -0.649    7.0944  -2.9223   0.8900
 2R5  N14  N  NC1   0  -0.748    7.6643  -0.4995   0.1801
 2R5  C15  C  CT    0   0.072    8.3151  -0.8132  -1.1108
 2R5  C16  C  CH3   0  -0.668    7.3231  -1.4432  -2.0828
 2R5  C17  C  CH3   0  -0.639    8.7704   0.5372  -1.6615
 2R5  C18  C  CH3   0  -0.630    9.5273  -1.7247  -0.9154
 2R5  N19  N  N     0  -0.526    0.5345   1.0697  -0.2121
 2R5  C20  C  CR6   0   0.606   -0.7034   1.5697  -0.1482
 2R5  N21  N  NH1   0  -0.771   -1.6791   0.6204  -0.1204
 2R5  C22  C  CR6   0   0.343   -3.0647   0.7344  -0.0191
 2R5  C23  C  CR16  0  -0.341   -3.8182  -0.4035  -0.3049
 2R5  C24  C  CR16  0  -0.367   -5.2010  -0.4101  -0.1971
 2R5  C25  C  CR6   0   0.368   -5.8713   0.7418   0.2012
 2R5  O26  O  O2    0  -0.479   -7.2138   0.8405   0.3387
 2R5  C27  C  CH2   0  -0.167   -8.0051  -0.2952   0.0652
 2R5  C28  C  CH2   0  -0.345   -9.4482   0.0937   0.3473
 2R5  N29  N  NR5   0  -0.403  -10.3404  -1.0102   0.0831
 2R5  C30  C  CR15  0  -0.058  -10.6877  -1.9763   0.9803
 2R5  C31  C  CR15  0  -0.368  -11.4783  -2.8960   0.3385
 2R5  C32  C  CR15  0  -0.367  -11.6060  -2.4677  -1.0081
 2R5  C33  C  CR15  0  -0.058  -10.8877  -1.3052  -1.1304
 2R5  C34  C  CR16  0  -0.338   -5.1266   1.8832   0.4855
 2R5  C35  C  CR16  0  -0.292   -3.7462   1.8871   0.3822
 2R5  N36  N  N     0  -0.489   -1.0181   2.8539  -0.1154
 2R5  C37  C  CR16  0  -0.045    0.0149   3.6989  -0.1573
 2R5  H1   H  HCH3  0   0.250    3.1272   4.2107   0.5909
 2R5  H2   H  HCH3  0   0.253    3.0634   4.2112  -1.1686
 2R5  H3   H  HCH3  0   0.266    2.0680   5.3298  -0.2492
 2R5  H4   H  HNH1  0   0.428    3.5364   2.1494  -0.1912
 2R5  H5   H  HCR6  0   0.288    1.5704  -0.8542  -1.0800
 2R5  H6   H  HCR6  0   0.271    2.5497  -3.0880  -0.9470
 2R5  H7   H  HCR6  0   0.279    4.8229  -3.4295  -0.0473
 2R5  H8   H  HCR6  0   0.290    5.1444   0.8034   0.6111
 2R5  H9   H  HNC1  0   0.412    8.2346   0.0612   0.8045
 2R5  H10  H  HCH3  0   0.240    6.9902  -2.4301  -1.7615
 2R5  H11  H  HCH3  0   0.243    6.4476  -0.8109  -2.2296
 2R5  H12  H  HCH3  0   0.247    7.8131  -1.5684  -3.0486
 2R5  H13  H  HCH3  0   0.240    7.9239   1.2100  -1.8022
 2R5  H14  H  HCH3  0   0.234    9.4831   1.0194  -0.9893
 2R5  H15  H  HCH3  0   0.237    9.2625   0.4016  -2.6249
 2R5  H16  H  HCH3  0   0.227   10.0396  -1.8758  -1.8667
 2R5  H17  H  HCH3  0   0.229   10.2411  -1.2797  -0.2196
 2R5  H18  H  HCH3  0   0.240    9.2374  -2.7012  -0.5317
 2R5  H19  H  HNH1  0   0.405   -1.3276  -0.3185  -0.2292
 2R5  H20  H  HCR6  0   0.269   -3.3189  -1.3121  -0.6206
 2R5  H21  H  HCR6  0   0.281   -5.7287  -1.3240  -0.4345
 2R5  H22  H  HCH2  0   0.231   -7.8974  -0.6073  -0.9803
 2R5  H23  H  HCH2  0   0.231   -7.7166  -1.1408   0.6998
 2R5  H24  H  HCH2  0   0.272   -9.5610   0.3954   1.3889
 2R5  H25  H  HCH2  0   0.271   -9.7417   0.9390  -0.2759
 2R5  H26  H  HCR5  0   0.272  -10.3523  -1.9294   2.0044
 2R5  H27  H  HCR5  0   0.240  -11.9223  -3.7704   0.7874
 2R5  H28  H  HCR5  0   0.240  -12.1684  -2.9489  -1.7928
 2R5  H29  H  HCR5  0   0.272  -10.7279  -0.6615  -1.9809
 2R5  H30  H  HCR6  0   0.261   -5.6357   2.7858   0.8003
 2R5  H31  H  HCR6  0   0.280   -3.2038   2.7893   0.6135
 2R5  H32  H  HCR6  0   0.260   -0.2370   4.7551  -0.1320

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
 2R5  C31  C32  aromatic  1.419  0.020  1.419
 2R5  C31  C30  aromatic  1.372  0.020  1.372
 2R5  C17  C15  single    1.528  0.020  1.528
 2R5  C32  C33  aromatic  1.372  0.020  1.372
 2R5  C30  N29  aromatic  1.363  0.020  1.363
 2R5  C33  N29  aromatic  1.363  0.020  1.363
 2R5  C15  C16  single    1.525  0.020  1.525
 2R5  C15  C18  single    1.529  0.020  1.529
 2R5  C15  N14  single    1.479  0.020  1.479
 2R5  N29  C28  single    1.444  0.020  1.444
 2R5  O12  S11  double    1.458  0.020  1.458
 2R5  N14  S11  single    1.638  0.020  1.638
 2R5  C28  C27  single    1.521  0.020  1.521
 2R5  S11  O13  double    1.457  0.020  1.457
 2R5  S11  C09  single    1.775  0.020  1.775
 2R5  C27  O26  single    1.411  0.020  1.411
 2R5  C09  C08  aromatic  1.384  0.020  1.384
 2R5  C09  C10  aromatic  1.385  0.020  1.385
 2R5  C08  C07  aromatic  1.388  0.020  1.388
 2R5  O26  C25  single    1.353  0.020  1.353
 2R5  C25  C34  aromatic  1.392  0.020  1.392
 2R5  C25  C24  aromatic  1.391  0.020  1.391
 2R5  C10  C05  aromatic  1.394  0.020  1.394
 2R5  C07  C06  aromatic  1.385  0.020  1.385
 2R5  C34  C35  aromatic  1.384  0.020  1.384
 2R5  C24  C23  aromatic  1.387  0.020  1.387
 2R5  C35  C22  aromatic  1.398  0.020  1.398
 2R5  C23  C22  aromatic  1.394  0.020  1.394
 2R5  C05  C06  aromatic  1.399  0.020  1.399
 2R5  C05  N04  single    1.393  0.020  1.393
 2R5  C22  N21  single    1.394  0.020  1.394
 2R5  N04  C03  single    1.362  0.020  1.362
 2R5  N19  C03  aromatic  1.319  0.020  1.319
 2R5  N19  C20  aromatic  1.337  0.020  1.337
 2R5  N21  C20  single    1.362  0.020  1.362
 2R5  C03  C02  aromatic  1.417  0.020  1.417
 2R5  C20  N36  aromatic  1.323  0.020  1.323
 2R5  N36  C37  aromatic  1.335  0.020  1.335
 2R5  C02  C37  aromatic  1.373  0.020  1.373
 2R5  C02  C01  single    1.496  0.020  1.496
 2R5  C01  H1   single    0.970  0.020  1.090
 2R5  C01  H2   single    0.970  0.020  1.090
 2R5  C01  H3   single    0.970  0.020  1.090
 2R5  N04  H4   single    0.860  0.020  1.020
 2R5  C06  H5   single    0.930  0.020  1.080
 2R5  C07  H6   single    0.930  0.020  1.080
 2R5  C08  H7   single    0.930  0.020  1.080
 2R5  C10  H8   single    0.930  0.020  1.080
 2R5  N14  H9   single    0.890  0.020  1.040
 2R5  C16  H10  single    0.970  0.020  1.090
 2R5  C16  H11  single    0.970  0.020  1.090
 2R5  C16  H12  single    0.970  0.020  1.090
 2R5  C17  H13  single    0.970  0.020  1.090
 2R5  C17  H14  single    0.970  0.020  1.090
 2R5  C17  H15  single    0.970  0.020  1.090
 2R5  C18  H16  single    0.970  0.020  1.090
 2R5  C18  H17  single    0.970  0.020  1.090
 2R5  C18  H18  single    0.970  0.020  1.090
 2R5  N21  H19  single    0.860  0.020  1.020
 2R5  C23  H20  single    0.930  0.020  1.080
 2R5  C24  H21  single    0.930  0.020  1.080
 2R5  C27  H22  single    0.970  0.020  1.090
 2R5  C27  H23  single    0.970  0.020  1.090
 2R5  C28  H24  single    0.970  0.020  1.090
 2R5  C28  H25  single    0.970  0.020  1.090
 2R5  C30  H26  single    0.930  0.020  1.080
 2R5  C31  H27  single    0.930  0.020  1.080
 2R5  C32  H28  single    0.930  0.020  1.080
 2R5  C33  H29  single    0.930  0.020  1.080
 2R5  C34  H30  single    0.930  0.020  1.080
 2R5  C35  H31  single    0.930  0.020  1.080
 2R5  C37  H32  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
 2R5  H3   C01  H2   107.32  3.000
 2R5  H3   C01  H1   107.10  3.000
 2R5  H2   C01  H1   107.33  3.000
 2R5  H3   C01  C02  110.44  3.000
 2R5  H2   C01  C02  112.16  3.000
 2R5  H1   C01  C02  112.23  3.000
 2R5  C37  C02  C03  114.21  3.000
 2R5  C37  C02  C01  122.81  3.000
 2R5  C03  C02  C01  122.98  3.000
 2R5  N19  C03  N04  119.43  3.000
 2R5  N19  C03  C02  121.91  3.000
 2R5  N04  C03  C02  118.65  3.000
 2R5  H4   N04  C05  114.25  3.000
 2R5  H4   N04  C03  115.18  3.000
 2R5  C05  N04  C03  129.66  3.000
 2R5  C10  C05  C06  118.84  3.000
 2R5  C06  C05  N04  124.27  3.000
 2R5  C10  C05  N04  116.86  3.000
 2R5  H5   C06  C07  119.61  3.000
 2R5  H5   C06  C05  120.37  3.000
 2R5  C07  C06  C05  120.01  3.000
 2R5  H6   C07  C08  119.41  3.000
 2R5  H6   C07  C06  119.05  3.000
 2R5  C08  C07  C06  121.53  3.000
 2R5  H7   C08  C09  121.58  3.000
 2R5  H7   C08  C07  120.57  3.000
 2R5  C09  C08  C07  117.85  3.000
 2R5  S11  C09  C10  118.12  3.000
 2R5  C10  C09  C08  121.86  3.000
 2R5  S11  C09  C08  119.91  3.000
 2R5  H8   C10  C09  120.41  3.000
 2R5  H8   C10  C05  119.68  3.000
 2R5  C09  C10  C05  119.90  3.000
 2R5  N14  S11  O13  113.33  3.000
 2R5  O13  S11  O12  118.21  3.000
 2R5  N14  S11  O12  105.23  3.000
 2R5  O13  S11  C09  107.28  3.000
 2R5  N14  S11  C09  103.86  3.000
 2R5  O12  S11  C09  107.91  3.000
 2R5  H9   N14  C15  114.01  3.000
 2R5  H9   N14  S11  110.15  3.000
 2R5  C15  N14  S11  125.55  3.000
 2R5  C18  C15  C17  109.68  3.000
 2R5  C18  C15  C16  110.54  3.000
 2R5  C17  C15  C16  109.22  3.000
 2R5  C18  C15  N14  111.32  3.000
 2R5  C16  C15  N14  110.95  3.000
 2R5  C17  C15  N14  104.97  3.000
 2R5  H12  C16  H11  107.96  3.000
 2R5  H12  C16  H10  107.12  3.000
 2R5  H11  C16  H10  108.64  3.000
 2R5  H12  C16  C15  108.64  3.000
 2R5  H11  C16  C15  111.64  3.000
 2R5  H10  C16  C15  112.63  3.000
 2R5  H15  C17  H14  107.71  3.000
 2R5  H15  C17  H13  108.25  3.000
 2R5  H14  C17  H13  108.28  3.000
 2R5  H15  C17  C15  110.06  3.000
 2R5  H14  C17  C15  111.28  3.000
 2R5  H13  C17  C15  111.13  3.000
 2R5  H18  C18  H17  108.38  3.000
 2R5  H18  C18  H16  107.95  3.000
 2R5  H17  C18  H16  107.77  3.000
 2R5  H18  C18  C15  111.63  3.000
 2R5  H17  C18  C15  110.90  3.000
 2R5  H16  C18  C15  110.08  3.000
 2R5  C20  N19  C03  117.74  3.000
 2R5  N36  C20  N21  120.40  3.000
 2R5  N36  C20  N19  125.79  3.000
 2R5  N21  C20  N19  113.82  3.000
 2R5  H19  N21  C22  115.50  3.000
 2R5  H19  N21  C20  113.40  3.000
 2R5  C22  N21  C20  131.05  3.000
 2R5  C35  C22  C23  117.92  3.000
 2R5  C23  C22  N21  117.10  3.000
 2R5  C35  C22  N21  124.95  3.000
 2R5  H20  C23  C24  118.55  3.000
 2R5  H20  C23  C22  119.66  3.000
 2R5  C24  C23  C22  121.78  3.000
 2R5  H21  C24  C25  121.83  3.000
 2R5  H21  C24  C23  118.25  3.000
 2R5  C25  C24  C23  119.92  3.000
 2R5  C34  C25  O26  116.75  3.000
 2R5  C34  C25  C24  118.66  3.000
 2R5  O26  C25  C24  124.59  3.000
 2R5  C27  O26  C25  118.55  3.000
 2R5  H23  C27  H22  107.86  3.000
 2R5  H23  C27  C28  109.85  3.000
 2R5  H22  C27  C28  110.06  3.000
 2R5  H23  C27  O26  111.17  3.000
 2R5  H22  C27  O26  111.03  3.000
 2R5  C28  C27  O26  106.88  3.000
 2R5  H25  C28  H24  107.67  3.000
 2R5  H25  C28  N29  108.77  3.000
 2R5  H24  C28  N29  108.82  3.000
 2R5  H25  C28  C27  110.34  3.000
 2R5  H24  C28  C27  110.25  3.000
 2R5  N29  C28  C27  110.91  3.000
 2R5  C33  N29  C30  109.28  3.000
 2R5  C33  N29  C28  125.20  3.000
 2R5  C30  N29  C28  125.36  3.000
 2R5  H26  C30  C31  130.73  3.000
 2R5  H26  C30  N29  120.98  3.000
 2R5  C31  C30  N29  108.29  3.000
 2R5  H27  C31  C32  127.06  3.000
 2R5  H27  C31  C30  125.87  3.000
 2R5  C32  C31  C30  107.07  3.000
 2R5  H28  C32  C33  125.88  3.000
 2R5  H28  C32  C31  127.07  3.000
 2R5  C33  C32  C31  107.05  3.000
 2R5  H29  C33  C32  130.81  3.000
 2R5  H29  C33  N29  120.88  3.000
 2R5  C32  C33  N29  108.31  3.000
 2R5  H30  C34  C35  119.21  3.000
 2R5  H30  C34  C25  119.42  3.000
 2R5  C35  C34  C25  121.36  3.000
 2R5  H31  C35  C34  119.22  3.000
 2R5  H31  C35  C22  120.43  3.000
 2R5  C34  C35  C22  120.35  3.000
 2R5  C37  N36  C20  115.44  3.000
 2R5  H32  C37  N36  115.80  3.000
 2R5  H32  C37  C02  119.29  3.000
 2R5  N36  C37  C02  124.91  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
 2R5  CONST_01  C20  N19  C03  C02     0.00   0.0  0
 2R5  CONST_02  C20  N36  C37  C02     0.00   0.0  0
 2R5  CONST_03  N36  C20  N19  C03     0.00   0.0  0
 2R5  CONST_04  N36  C37  C02  C03     0.00   0.0  0
 2R5  CONST_05  C08  C09  C10  C05     0.00   0.0  0
 2R5  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 2R5  CONST_07  C09  C08  C07  C06     0.00   0.0  0
 2R5  CONST_08  C09  C10  C05  C06     0.00   0.0  0
 2R5  CONST_09  C10  C09  C08  C07     0.00   0.0  0
 2R5  CONST_10  C10  C05  C06  C07     0.00   0.0  0
 2R5  CONST_11  C37  C02  C03  N19     0.00   0.0  0
 2R5  CONST_12  C37  N36  C20  N19     0.00   0.0  0
 2R5  CONST_13  C25  C34  C35  C22     0.00   0.0  0
 2R5  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 2R5  CONST_15  C34  C25  C24  C23     0.00   0.0  0
 2R5  CONST_16  C34  C35  C22  C23     0.00   0.0  0
 2R5  CONST_17  C35  C34  C25  C24     0.00   0.0  0
 2R5  CONST_18  C35  C22  C23  C24     0.00   0.0  0
 2R5  CONST_19  C32  C31  C30  N29     0.00   0.0  0
 2R5  CONST_20  C31  C32  C33  N29     0.00   0.0  0
 2R5  CONST_21  C33  C32  C31  C30     0.00   0.0  0
 2R5  CONST_22  C32  C33  N29  C30     0.00   0.0  0
 2R5  CONST_23  C33  N29  C30  C31     0.00   0.0  0
 2R5  CONST_24  N19  C03  C02  C01   180.00   0.0  0
 2R5  CONST_25  N36  C37  C02  C01   180.00   0.0  0
 2R5  CONST_26  N21  C20  N19  C03   180.00   0.0  0
 2R5  CONST_27  C09  C10  C05  N04   180.00   0.0  0
 2R5  CONST_28  C07  C06  C05  N04   180.00   0.0  0
 2R5  CONST_29  C20  N19  C03  N04   180.00   0.0  0
 2R5  CONST_30  C37  C02  C03  N04   180.00   0.0  0
 2R5  CONST_31  S11  C09  C10  C05   180.00   0.0  0
 2R5  CONST_32  S11  C09  C08  C07   180.00   0.0  0
 2R5  CONST_33  C34  C35  C22  N21   180.00   0.0  0
 2R5  CONST_34  C24  C23  C22  N21   180.00   0.0  0
 2R5  CONST_35  C37  N36  C20  N21   180.00   0.0  0
 2R5  CONST_36  O26  C25  C24  C23   180.00   0.0  0
 2R5  CONST_37  C35  C34  C25  O26   180.00   0.0  0
 2R5  CONST_38  C31  C30  N29  C28   180.00   0.0  0
 2R5  CONST_39  C32  C33  N29  C28   180.00   0.0  0
 2R5  CONST_40  H32  C37  C02  C03   180.00   0.0  0
 2R5  CONST_41  H6   C07  C06  C05   180.00   0.0  0
 2R5  CONST_42  H7   C08  C07  C06   180.00   0.0  0
 2R5  CONST_43  H8   C10  C05  C06   180.00   0.0  0
 2R5  CONST_44  H5   C06  C07  C08   180.00   0.0  0
 2R5  CONST_45  H30  C34  C35  C22   180.00   0.0  0
 2R5  CONST_46  H21  C24  C23  C22   180.00   0.0  0
 2R5  CONST_47  H31  C35  C22  C23   180.00   0.0  0
 2R5  CONST_48  H20  C23  C24  C25   180.00   0.0  0
 2R5  CONST_49  H27  C31  C30  N29   180.00   0.0  0
 2R5  CONST_50  H28  C32  C33  N29   180.00   0.0  0
 2R5  CONST_51  H29  C33  N29  C30   180.00   0.0  0
 2R5  CONST_52  H26  C30  C31  C32   180.00   0.0  0
 2R5  Var_01    C05  N04  C03  C02   175.38  30.0  2
 2R5  Var_02    C10  C05  N04  C03  -153.16  30.0  2
 2R5  Var_03    C22  N21  C20  N19   177.97  30.0  1
 2R5  Var_04    C35  C22  N21  C20   -15.39  30.0  2
 2R5  Var_05    O12  S11  C09  C08  -120.64  30.0  1
 2R5  Var_06    C30  N29  C28  C27    88.20  30.0  3
 2R5  Var_07    C34  C25  O26  C27  -179.76  30.0  2
 2R5  Var_08    H1   C01  C02  C03   -60.99  30.0  2
 2R5  Var_09    C15  N14  S11  C09   -84.88  30.0  1
 2R5  Var_10    C28  C27  O26  C25   178.11  30.0  1
 2R5  Var_11    N29  C28  C27  O26   179.52  30.0  2
 2R5  Var_12    C17  C15  N14  S11   166.24  30.0  2
 2R5  Var_13    H13  C17  C15  N14   -59.83  30.0  3
 2R5  Var_14    H10  C16  C15  N14   -66.97  30.0  3
 2R5  Var_15    H16  C18  C15  N14  -175.33  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
 2R5  plan-1  C28  0.020
 2R5  plan-1  N29  0.020
 2R5  plan-1  C30  0.020
 2R5  plan-1  C31  0.020
 2R5  plan-1  C32  0.020
 2R5  plan-1  C33  0.020
 2R5  plan-1  H26  0.020
 2R5  plan-1  H27  0.020
 2R5  plan-1  H28  0.020
 2R5  plan-1  H29  0.020
 2R5  plan-2  N04  0.020
 2R5  plan-2  C05  0.020
 2R5  plan-2  C06  0.020
 2R5  plan-2  C07  0.020
 2R5  plan-2  C08  0.020
 2R5  plan-2  C09  0.020
 2R5  plan-2  C10  0.020
 2R5  plan-2  S11  0.020
 2R5  plan-2  H5   0.020
 2R5  plan-2  H6   0.020
 2R5  plan-2  H7   0.020
 2R5  plan-2  H8   0.020
 2R5  plan-3  C01  0.020
 2R5  plan-3  C02  0.020
 2R5  plan-3  C03  0.020
 2R5  plan-3  N04  0.020
 2R5  plan-3  N19  0.020
 2R5  plan-3  C20  0.020
 2R5  plan-3  N21  0.020
 2R5  plan-3  N36  0.020
 2R5  plan-3  C37  0.020
 2R5  plan-3  H32  0.020
 2R5  plan-4  N21  0.020
 2R5  plan-4  C22  0.020
 2R5  plan-4  C23  0.020
 2R5  plan-4  C24  0.020
 2R5  plan-4  C25  0.020
 2R5  plan-4  O26  0.020
 2R5  plan-4  C34  0.020
 2R5  plan-4  C35  0.020
 2R5  plan-4  H20  0.020
 2R5  plan-4  H21  0.020
 2R5  plan-4  H30  0.020
 2R5  plan-4  H31  0.020

