# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 00:42:41 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)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
 KT3  KT3  'N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid'  ligand  92  56  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KT3
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
 KT3  N2A   N  NH1    0  -0.631   -4.7994   1.9217   5.2487
 KT3  CD1   C  C      0   0.570   -4.5735   2.7374   6.2921
 KT3  OEB   O  O      0  -0.486   -4.0986   3.8593   6.1803
 KT3  CG1   C  CH2    0  -0.578   -5.0305   2.1997   7.6338
 KT3  CB1   C  CH2    0  -0.435   -4.1919   2.6700   8.8145
 KT3  CA1   C  CH1    0  -0.217   -2.7277   2.2042   8.7873
 KT3  C1A   C  C      0   0.417   -2.0750   2.5240  10.1531
 KT3  O11   O  OC    -1  -0.594   -1.7885   3.7159  10.3540
 KT3  O1A   O  O      0  -0.608   -1.9370   1.5686  10.9453
 KT3  N1A   N  NH1    0  -0.621   -2.6186   0.7894   8.5156
 KT3  C     C  C      0   0.499   -2.2213   0.2578   7.3528
 KT3  O     O  O      0  -0.484   -2.0016   0.9071   6.3375
 KT3  C14   C  CR6    0  -0.052   -2.0756  -1.2311   7.3533
 KT3  C15   C  CR16   0  -0.292   -2.4678  -1.9394   6.2228
 KT3  C16   C  CR16   0  -0.307   -2.3407  -3.3194   6.1913
 KT3  C13   C  CR16   0  -0.276   -1.5398  -1.9271   8.4344
 KT3  C12   C  CR16   0  -0.278   -1.3930  -3.3041   8.3845
 KT3  C11   C  CR6    0   0.138   -1.7948  -4.0230   7.2609
 KT3  C10   C  CH1    0  -0.375   -1.7008  -5.5302   7.1970
 KT3  C5    C  CT     0   0.298   -0.2577  -6.0596   7.0491
 KT3  C6    C  CT     0   1.005    0.4836  -5.3924   5.8619
 KT3  F2    F  F      0  -0.294    0.7767  -4.1126   6.0804
 KT3  F1    F  F      0  -0.303   -0.2242  -5.4610   4.7316
 KT3  F3    F  F      0  -0.319    1.6516  -6.0201   5.6301
 KT3  OA2   O  OH1    0  -0.661   -0.3717  -7.4165   6.7624
 KT3  OA1   O  OH1    0  -0.654    0.4301  -5.7932   8.2209
 KT3  C1    C  CH2    0  -0.422   -2.4136  -6.1846   8.3897
 KT3  C2    C  CH2    0  -0.410   -3.8999  -5.8498   8.4162
 KT3  C3    C  CH2    0  -0.522   -4.6232  -6.5368   9.5766
 KT3  C4    C  CR6    0  -0.143   -6.0888  -6.2184   9.6315
 KT3  C7    C  CR6    0   0.447   -7.0522  -6.9092   8.8760
 KT3  N8    N  NH2    0  -0.832   -6.7056  -7.9466   8.0777
 KT3  C9    C  CR6    0   0.457   -6.6122  -5.1787  10.3868
 KT3  O1    O  OH1    0  -0.609   -5.7776  -4.4296  11.1078
 KT3  N3    N  N      0  -0.535   -7.8980  -4.8642  10.4490
 KT3  C8    C  CR6    0   0.534   -8.7171  -5.6133   9.7120
 KT3  N2    N  NH2    0  -0.821  -10.0422  -5.3448   9.8033
 KT3  N1    N  N      0  -0.518   -8.3546  -6.6149   8.9201
 KT3  OEN   O  OC    -1  -0.635   -4.5099   6.6772   9.4247
 KT3  OED   O  O      0  -0.621   -2.9424   7.5991   8.1414
 KT3  CD3   C  C      0   0.430   -4.0713   7.1016   8.3345
 KT3  CB3   C  CH2    0  -0.394   -4.5014   7.5077   5.8119
 KT3  CA3   C  CH1    0  -0.217   -5.5298   7.4526   4.6737
 KT3  C3A   C  C      0   0.413   -6.7261   8.3856   4.9738
 KT3  O3    O  O      0  -0.611   -6.4596   9.6008   5.0240
 KT3  O12   O  OC    -1  -0.607   -7.8417   7.8573   5.1569
 KT3  N3A   N  NH1    0  -0.622   -6.0034   6.1108   4.4316
 KT3  OEC   O  O      0  -0.527   -4.3695   5.4039   3.0375
 KT3  CD2   C  C      0   0.578   -5.4114   5.1998   3.6531
 KT3  CG2   C  CH2    0  -0.591   -6.1970   3.9080   3.5192
 KT3  CB2   C  CH2    0  -0.415   -5.4146   2.7193   2.9877
 KT3  CA2   C  CH1    0  -0.193   -4.3145   2.1779   3.9132
 KT3  C2A   C  C      0   0.439   -3.7742   0.8734   3.2875
 KT3  O2    O  O      0  -0.599   -4.2285  -0.2005   3.7347
 KT3  O13   O  OC    -1  -0.612   -2.9750   1.0107   2.3430
 KT3  H2    H  HNH1   0   0.371   -5.0093   0.9514   5.4308
 KT3  HG11  H  HCH2   0   0.233   -5.0871   1.1087   7.6153
 KT3  HG21  H  HCH2   0   0.266   -6.0589   2.5465   7.7823
 KT3  HB11  H  HCH2   0   0.216   -4.6663   2.2915   9.7261
 KT3  HB21  H  HCH2   0   0.262   -4.2071   3.7595   8.8815
 KT3  HA1A  H  HCH1   0   0.240   -2.2060   2.7402   7.9940
 KT3  H1    H  HNH1   0   0.384   -2.7242   0.1944   9.3229
 KT3  H15   H  HCR6   0   0.296   -2.8986  -1.4135   5.3789
 KT3  H16   H  HCR6   0   0.250   -2.6821  -3.8597   5.3162
 KT3  H13   H  HCR6   0   0.249   -1.2075  -1.3956   9.3188
 KT3  H12   H  HCR6   0   0.253   -0.9640  -3.8139   9.2359
 KT3  H10   H  HCH1   0   0.276   -2.2313  -5.8507   6.2951
 KT3  HA2   H  HOH1   0   0.460    0.4940  -7.8389   6.7017
 KT3  HA1   H  HOH1   0   0.464    1.3435  -6.1039   8.1826
 KT3  H11   H  HCH2   0   0.242   -2.2958  -7.2688   8.3345
 KT3  H12A  H  HCH2   0   0.233   -1.9550  -5.8690   9.3299
 KT3  H21   H  HCH2   0   0.235   -4.0443  -4.7702   8.5022
 KT3  H22   H  HCH2   0   0.217   -4.3571  -6.1438   7.4650
 KT3  H31   H  HCH2   0   0.250   -4.1450  -6.2437  10.5133
 KT3  H32   H  HCH2   0   0.232   -4.4785  -7.6202   9.5088
 KT3  HN81  H  HNH2   0   0.389   -7.3968  -8.2693   7.4215
 KT3  HN82  H  HNH2   0   0.399   -5.7527  -8.0431   7.7740
 KT3  HO1   H  HOH1   0   0.470   -6.2942  -3.7584  11.5734
 KT3  HN21  H  HNH2   0   0.387  -10.6403  -5.7099   9.0821
 KT3  HN22  H  HNH2   0   0.388  -10.3122  -4.4551  10.1863
 KT3  HG13  H  HCH2   0   0.204   -5.9463   7.5653   7.4189
 KT3  HG23  H  HCH2   0   0.247   -5.3432   5.9695   7.0442
 KT3  HA3   H  HCH1   0   0.230   -5.0453   7.8134   3.7611
 KT3  H3    H  HNH1   0   0.374   -6.8864   5.8849   4.8616
 KT3  HG12  H  HCH2   0   0.266   -7.0251   4.1087   2.8302
 KT3  HG22  H  HCH2   0   0.244   -6.6664   3.6573   4.4733
 KT3  HB12  H  HCH2   0   0.222   -4.9643   2.9696   2.0257
 KT3  HB22  H  HCH2   0   0.218   -6.1323   1.9154   2.7963
 KT3  HA2A  H  HCH1   0   0.228   -3.5106   2.9122   3.9707
 KT3  HB13  H  HCH2   0   0.198   -4.1485   8.5372   5.8974
 KT3  CG3   C  CH2    0  -0.602   -5.0393   7.0138   7.1439
 KT3  HB23  H  HCH2   0   0.209   -3.6360   6.9071   5.5239

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
 KT3  N2A  CD1   single    1.344  0.020  1.344
 KT3  N2A  CA2   single    1.444  0.020  1.444
 KT3  N2A  H2    single    0.890  0.020  1.040
 KT3  CD1  OEB   double    1.223  0.020  1.223
 KT3  CD1  CG1   single    1.516  0.020  1.516
 KT3  CG1  CB1   single    1.523  0.020  1.523
 KT3  CG1  HG11  single    0.970  0.020  1.090
 KT3  CG1  HG21  single    0.970  0.020  1.090
 KT3  CB1  CA1   single    1.537  0.020  1.537
 KT3  CB1  HB11  single    0.970  0.020  1.090
 KT3  CB1  HB21  single    0.970  0.020  1.090
 KT3  CA1  C1A   single    1.547  0.020  1.547
 KT3  CA1  N1A   single    1.445  0.020  1.445
 KT3  CA1  HA1A  single    0.970  0.020  1.090
 KT3  C1A  O11   deloc     1.242  0.020  1.242
 KT3  C1A  O1A   deloc     1.249  0.020  1.249
 KT3  N1A  C     single    1.339  0.020  1.339
 KT3  N1A  H1    single    0.860  0.020  1.020
 KT3  C    O     double    1.225  0.020  1.225
 KT3  C    C14   single    1.496  0.020  1.496
 KT3  C14  C15   aromatic  1.391  0.020  1.391
 KT3  C14  C13   aromatic  1.393  0.020  1.393
 KT3  C15  C16   aromatic  1.386  0.020  1.386
 KT3  C15  H15   single    0.930  0.020  1.080
 KT3  C16  C11   aromatic  1.392  0.020  1.392
 KT3  C16  H16   single    0.930  0.020  1.080
 KT3  C13  C12   aromatic  1.386  0.020  1.386
 KT3  C13  H13   single    0.930  0.020  1.080
 KT3  C12  C11   aromatic  1.393  0.020  1.393
 KT3  C12  H12   single    0.930  0.020  1.080
 KT3  C11  C10   single    1.512  0.020  1.512
 KT3  C10  C5    single    1.544  0.020  1.544
 KT3  C10  C1    single    1.536  0.020  1.536
 KT3  C10  H10   single    0.970  0.020  1.090
 KT3  C5   C6    single    1.551  0.020  1.551
 KT3  C5   OA2   single    1.392  0.020  1.392
 KT3  C5   OA1   single    1.385  0.020  1.385
 KT3  C6   F2    single    1.331  0.020  1.331
 KT3  C6   F1    single    1.335  0.020  1.335
 KT3  C6   F3    single    1.346  0.020  1.346
 KT3  OA2  HA2   single    0.850  0.020  0.980
 KT3  OA1  HA1   single    0.850  0.020  0.980
 KT3  C1   C2    single    1.524  0.020  1.524
 KT3  C1   H11   single    0.970  0.020  1.090
 KT3  C1   H12A  single    0.970  0.020  1.090
 KT3  C2   C3    single    1.530  0.020  1.530
 KT3  C2   H21   single    0.970  0.020  1.090
 KT3  C2   H22   single    0.970  0.020  1.090
 KT3  C3   C4    single    1.501  0.020  1.501
 KT3  C3   H31   single    0.970  0.020  1.090
 KT3  C3   H32   single    0.970  0.020  1.090
 KT3  C4   C7    aromatic  1.406  0.020  1.406
 KT3  C4   C9    aromatic  1.388  0.020  1.388
 KT3  C7   N8    single    1.354  0.020  1.354
 KT3  C7   N1    aromatic  1.336  0.020  1.336
 KT3  N8   HN81  single    0.890  0.020  1.040
 KT3  N8   HN82  single    0.890  0.020  1.040
 KT3  C9   O1    single    1.333  0.020  1.333
 KT3  C9   N3    aromatic  1.325  0.020  1.325
 KT3  O1   HO1   single    0.850  0.020  0.980
 KT3  N3   C8    aromatic  1.332  0.020  1.332
 KT3  C8   N2    single    1.355  0.020  1.355
 KT3  C8   N1    aromatic  1.327  0.020  1.327
 KT3  N2   HN21  single    0.890  0.020  1.040
 KT3  N2   HN22  single    0.890  0.020  1.040
 KT3  OEN  CD3   deloc     1.249  0.020  1.249
 KT3  OED  CD3   deloc     1.249  0.020  1.249
 KT3  CD3  CG3   single    1.537  0.020  1.537
 KT3  CG3  CB3   single    1.519  0.020  1.519
 KT3  CG3  HG13  single    0.970  0.020  1.090
 KT3  CG3  HG23  single    0.970  0.020  1.090
 KT3  CB3  CA3   single    1.535  0.020  1.535
 KT3  CB3  HB13  single    0.970  0.020  1.090
 KT3  CB3  HB23  single    0.970  0.020  1.090
 KT3  CA3  C3A   single    1.546  0.020  1.546
 KT3  CA3  N3A   single    1.443  0.020  1.443
 KT3  CA3  HA3   single    0.970  0.020  1.090
 KT3  C3A  O3    deloc     1.245  0.020  1.245
 KT3  C3A  O12   deloc     1.248  0.020  1.248
 KT3  N3A  CD2   single    1.337  0.020  1.337
 KT3  N3A  H3    single    0.860  0.020  1.020
 KT3  OEC  CD2   double    1.227  0.020  1.227
 KT3  CD2  CG2   single    1.518  0.020  1.518
 KT3  CG2  CB2   single    1.519  0.020  1.519
 KT3  CG2  HG12  single    0.970  0.020  1.090
 KT3  CG2  HG22  single    0.970  0.020  1.090
 KT3  CB2  CA2   single    1.536  0.020  1.536
 KT3  CB2  HB12  single    0.970  0.020  1.090
 KT3  CB2  HB22  single    0.970  0.020  1.090
 KT3  CA2  C2A   single    1.544  0.020  1.544
 KT3  CA2  HA2A  single    0.970  0.020  1.090
 KT3  C2A  O2    deloc     1.249  0.020  1.249
 KT3  C2A  O13   deloc     1.245  0.020  1.245

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
 KT3  H2    N2A  CA2   114.04  3.000
 KT3  H2    N2A  CD1   118.59  3.000
 KT3  CA2   N2A  CD1   123.65  3.000
 KT3  CG1   CD1  OEB   121.55  3.000
 KT3  CG1   CD1  N2A   114.91  3.000
 KT3  OEB   CD1  N2A   123.44  3.000
 KT3  HG21  CG1  HG11  105.65  3.000
 KT3  HG21  CG1  CB1   108.31  3.000
 KT3  HG11  CG1  CB1   110.49  3.000
 KT3  HG21  CG1  CD1   106.90  3.000
 KT3  HG11  CG1  CD1   110.78  3.000
 KT3  CB1   CG1  CD1   114.25  3.000
 KT3  HB21  CB1  HB11  106.73  3.000
 KT3  HB21  CB1  CA1   108.47  3.000
 KT3  HB11  CB1  CA1   108.83  3.000
 KT3  HB21  CB1  CG1   110.37  3.000
 KT3  HB11  CB1  CG1   107.46  3.000
 KT3  CA1   CB1  CG1   114.67  3.000
 KT3  HA1A  CA1  N1A   107.96  3.000
 KT3  HA1A  CA1  C1A   109.81  3.000
 KT3  N1A   CA1  C1A   109.67  3.000
 KT3  HA1A  CA1  CB1   108.65  3.000
 KT3  N1A   CA1  CB1   111.84  3.000
 KT3  C1A   CA1  CB1   108.88  3.000
 KT3  O1A   C1A  O11   127.30  3.000
 KT3  O1A   C1A  CA1   116.65  3.000
 KT3  O11   C1A  CA1   116.00  3.000
 KT3  H1    N1A  C     119.47  3.000
 KT3  H1    N1A  CA1   114.80  3.000
 KT3  C     N1A  CA1   125.07  3.000
 KT3  C14   C    O     120.69  3.000
 KT3  C14   C    N1A   115.07  3.000
 KT3  O     C    N1A   124.24  3.000
 KT3  C13   C14  C15   119.01  3.000
 KT3  C13   C14  C     122.35  3.000
 KT3  C15   C14  C     118.63  3.000
 KT3  H15   C15  C16   120.12  3.000
 KT3  H15   C15  C14   119.87  3.000
 KT3  C16   C15  C14   119.98  3.000
 KT3  H16   C16  C11   119.49  3.000
 KT3  H16   C16  C15   119.07  3.000
 KT3  C11   C16  C15   121.45  3.000
 KT3  H13   C13  C12   118.95  3.000
 KT3  H13   C13  C14   120.41  3.000
 KT3  C12   C13  C14   120.62  3.000
 KT3  H12   C12  C11   120.42  3.000
 KT3  H12   C12  C13   118.83  3.000
 KT3  C11   C12  C13   120.75  3.000
 KT3  C10   C11  C12   122.06  3.000
 KT3  C10   C11  C16   119.73  3.000
 KT3  C12   C11  C16   118.17  3.000
 KT3  H10   C10  C1    106.87  3.000
 KT3  H10   C10  C5    105.89  3.000
 KT3  C1    C10  C5    111.22  3.000
 KT3  H10   C10  C11   107.26  3.000
 KT3  C1    C10  C11   111.29  3.000
 KT3  C5    C10  C11   113.83  3.000
 KT3  OA1   C5   OA2   113.75  3.000
 KT3  OA1   C5   C6    109.13  3.000
 KT3  OA2   C5   C6    107.51  3.000
 KT3  OA1   C5   C10   108.50  3.000
 KT3  OA2   C5   C10   106.11  3.000
 KT3  C6    C5   C10   111.87  3.000
 KT3  F3    C6   F1    106.87  3.000
 KT3  F3    C6   F2    106.59  3.000
 KT3  F1    C6   F2    107.76  3.000
 KT3  F3    C6   C5    110.24  3.000
 KT3  F1    C6   C5    111.87  3.000
 KT3  F2    C6   C5    113.16  3.000
 KT3  HA2   OA2  C5    111.48  3.000
 KT3  HA1   OA1  C5    111.99  3.000
 KT3  H12A  C1   H11   106.56  3.000
 KT3  H12A  C1   C2    109.33  3.000
 KT3  H11   C1   C2    108.92  3.000
 KT3  H12A  C1   C10   110.51  3.000
 KT3  H11   C1   C10   109.49  3.000
 KT3  C2    C1   C10   111.87  3.000
 KT3  H22   C2   H21   106.16  3.000
 KT3  H22   C2   C3    109.91  3.000
 KT3  H21   C2   C3    108.75  3.000
 KT3  H22   C2   C1    109.45  3.000
 KT3  H21   C2   C1    110.33  3.000
 KT3  C3    C2   C1    112.06  3.000
 KT3  H32   C3   H31   105.12  3.000
 KT3  H32   C3   C4    109.95  3.000
 KT3  H31   C3   C4    109.84  3.000
 KT3  H32   C3   C2    109.56  3.000
 KT3  H31   C3   C2    108.85  3.000
 KT3  C4    C3   C2    113.21  3.000
 KT3  C9    C4   C7    113.72  3.000
 KT3  C9    C4   C3    123.18  3.000
 KT3  C7    C4   C3    123.05  3.000
 KT3  N1    C7   N8    115.96  3.000
 KT3  N1    C7   C4    122.83  3.000
 KT3  N8    C7   C4    121.19  3.000
 KT3  HN82  N8   HN81  115.06  3.000
 KT3  HN82  N8   C7    119.63  3.000
 KT3  HN81  N8   C7    117.02  3.000
 KT3  N3    C9   O1    116.66  3.000
 KT3  N3    C9   C4    124.71  3.000
 KT3  O1    C9   C4    118.63  3.000
 KT3  HO1   O1   C9    108.42  3.000
 KT3  C8    N3   C9    115.92  3.000
 KT3  N1    C8   N2    117.18  3.000
 KT3  N1    C8   N3    125.90  3.000
 KT3  N2    C8   N3    116.90  3.000
 KT3  HN22  N2   HN21  115.77  3.000
 KT3  HN22  N2   C8    117.61  3.000
 KT3  HN21  N2   C8    117.47  3.000
 KT3  C8    N1   C7    116.88  3.000
 KT3  CG3   CD3  OED   118.19  3.000
 KT3  CG3   CD3  OEN   115.81  3.000
 KT3  OED   CD3  OEN   125.99  3.000
 KT3  HB23  CB3  HB13  106.45  3.000
 KT3  HB23  CB3  CA3   108.40  3.000
 KT3  HB13  CB3  CA3   107.97  3.000
 KT3  HB23  CB3  CG3   109.45  3.000
 KT3  HB13  CB3  CG3   110.64  3.000
 KT3  CA3   CB3  CG3   113.66  3.000
 KT3  HA3   CA3  N3A   108.17  3.000
 KT3  HA3   CA3  C3A   107.78  3.000
 KT3  N3A   CA3  C3A   109.85  3.000
 KT3  HA3   CA3  CB3   108.05  3.000
 KT3  N3A   CA3  CB3   112.19  3.000
 KT3  C3A   CA3  CB3   110.66  3.000
 KT3  O12   C3A  O3    126.77  3.000
 KT3  O12   C3A  CA3   117.69  3.000
 KT3  O3    C3A  CA3   115.54  3.000
 KT3  H3    N3A  CD2   118.93  3.000
 KT3  H3    N3A  CA3   115.10  3.000
 KT3  CD2   N3A  CA3   125.88  3.000
 KT3  CG2   CD2  OEC   122.46  3.000
 KT3  CG2   CD2  N3A   113.72  3.000
 KT3  OEC   CD2  N3A   123.70  3.000
 KT3  HG22  CG2  HG12  105.45  3.000
 KT3  HG22  CG2  CB2   110.32  3.000
 KT3  HG12  CG2  CB2   108.21  3.000
 KT3  HG22  CG2  CD2   109.91  3.000
 KT3  HG12  CG2  CD2   106.91  3.000
 KT3  CB2   CG2  CD2   115.48  3.000
 KT3  HB22  CB2  HB12  106.56  3.000
 KT3  HB22  CB2  CA2   108.42  3.000
 KT3  HB12  CB2  CA2   108.45  3.000
 KT3  HB22  CB2  CG2   107.35  3.000
 KT3  HB12  CB2  CG2   109.97  3.000
 KT3  CA2   CB2  CG2   115.71  3.000
 KT3  HA2A  CA2  C2A   109.41  3.000
 KT3  HA2A  CA2  CB2   108.81  3.000
 KT3  C2A   CA2  CB2   107.70  3.000
 KT3  HA2A  CA2  N2A   108.57  3.000
 KT3  C2A   CA2  N2A   110.02  3.000
 KT3  CB2   CA2  N2A   112.30  3.000
 KT3  O13   C2A  O2    126.88  3.000
 KT3  O13   C2A  CA2   116.03  3.000
 KT3  O2    C2A  CA2   117.00  3.000
 KT3  HG23  CG3  HG13  105.88  3.000
 KT3  HG23  CG3  CB3   109.23  3.000
 KT3  HG13  CG3  CB3   110.44  3.000
 KT3  HG23  CG3  CD3   107.49  3.000
 KT3  HG13  CG3  CD3   107.33  3.000
 KT3  CB3   CG3  CD3   115.95  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
 KT3  CONST_01  C11   C16  C15  C14     0.00   0.0  0
 KT3  CONST_02  C11   C12  C13  C14     0.00   0.0  0
 KT3  CONST_03  C12   C13  C14  C15     0.00   0.0  0
 KT3  CONST_04  C12   C11  C16  C15     0.00   0.0  0
 KT3  CONST_05  C13   C14  C15  C16     0.00   0.0  0
 KT3  CONST_06  C13   C12  C11  C16     0.00   0.0  0
 KT3  CONST_07  C8    N1   C7   C4      0.00   0.0  0
 KT3  CONST_08  C8    N3   C9   C4      0.00   0.0  0
 KT3  CONST_09  N3    C9   C4   C7      0.00   0.0  0
 KT3  CONST_10  N3    C8   N1   C7      0.00   0.0  0
 KT3  CONST_11  N1    C7   C4   C9      0.00   0.0  0
 KT3  CONST_12  N1    C8   N3   C9      0.00   0.0  0
 KT3  CONST_13  C16   C15  C14  C     180.00   0.0  0
 KT3  CONST_14  C12   C13  C14  C     180.00   0.0  0
 KT3  CONST_15  C10   C11  C16  C15   180.00   0.0  0
 KT3  CONST_16  C10   C11  C12  C13   180.00   0.0  0
 KT3  CONST_17  N1    C7   C4   C3    180.00   0.0  0
 KT3  CONST_18  N3    C9   C4   C3    180.00   0.0  0
 KT3  CONST_19  O1    C9   C4   C7    180.00   0.0  0
 KT3  CONST_20  N2    C8   N1   C7    180.00   0.0  0
 KT3  CONST_21  C9    C4   C7   N8    180.00   0.0  0
 KT3  CONST_22  C8    N1   C7   N8    180.00   0.0  0
 KT3  CONST_23  N2    C8   N3   C9    180.00   0.0  0
 KT3  CONST_24  C8    N3   C9   O1    180.00   0.0  0
 KT3  CONST_25  H16   C16  C15  C14   180.00   0.0  0
 KT3  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 KT3  CONST_27  H13   C13  C14  C15   180.00   0.0  0
 KT3  CONST_28  H15   C15  C14  C13   180.00   0.0  0
 KT3  CONST_29  HN81  N8   C7   C4    180.00   0.0  0
 KT3  CONST_33  C14   C    N1A  CA1   180.00   0.0  0
 KT3  CONST_34  H1    N1A  C    C14     0.00   0.0  0
 KT3  CONST_35  CA2   N2A  CD1  OEB     0.00   0.0  0
 KT3  CONST_36  CA2   N2A  CD1  CG1   180.00   0.0  0
 KT3  CONST_37  O     C    N1A  CA1     0.00   0.0  0
 KT3  CONST_38  OEC   CD2  N3A  CA3     0.00   0.0  0
 KT3  CONST_39  CG2   CD2  N3A  CA3   180.00   0.0  0
 KT3  CONST_40  H2    N2A  CD1  OEB   180.00   0.0  0
 KT3  CONST_41  H3    N3A  CD2  OEC   180.00   0.0  0
 KT3  Var_01    C15   C14  C    N1A   141.43  30.0  2
 KT3  Var_02    C7    C4   C3   C2     84.20  30.0  2
 KT3  Var_03    C4    C3   C2   C1    179.69  30.0  3
 KT3  Var_04    CB1   CG1  CD1  N2A   149.06  30.0  3
 KT3  Var_05    CA1   CB1  CG1  CD1   -63.72  30.0  3
 KT3  Var_06    F2    C6   C5   C10    70.41  30.0  3
 KT3  Var_07    C3    C2   C1   C10   178.12  30.0  3
 KT3  Var_08    CB3   CG3  CD3  OEN  -179.03  30.0  3
 KT3  Var_09    CA3   CB3  CG3  CD3  -177.51  30.0  3
 KT3  Var_10    CB2   CG2  CD2  N3A  -163.45  30.0  3
 KT3  Var_11    CA2   CB2  CG2  CD2    67.56  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
 KT3  chir_01  CA1  CB1  C1A  N1A  negativ
 KT3  chir_02  C10  C11  C5   C1   negativ
 KT3  chir_03  CA3  CB3  C3A  N3A  positiv
 KT3  chir_04  CA2  N2A  CB2  C2A  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
 KT3  plan-1   C     0.020
 KT3  plan-1   C14   0.020
 KT3  plan-1   C15   0.020
 KT3  plan-1   C16   0.020
 KT3  plan-1   C13   0.020
 KT3  plan-1   C12   0.020
 KT3  plan-1   C11   0.020
 KT3  plan-1   C10   0.020
 KT3  plan-1   H15   0.020
 KT3  plan-1   H16   0.020
 KT3  plan-1   H13   0.020
 KT3  plan-1   H12   0.020
 KT3  plan-2   CA1   0.020
 KT3  plan-2   C1A   0.020
 KT3  plan-2   O11   0.020
 KT3  plan-2   O1A   0.020
 KT3  plan-3   OEN   0.020
 KT3  plan-3   OED   0.020
 KT3  plan-3   CD3   0.020
 KT3  plan-3   CG3   0.020
 KT3  plan-4   CA3   0.020
 KT3  plan-4   C3A   0.020
 KT3  plan-4   O3    0.020
 KT3  plan-4   O12   0.020
 KT3  plan-5   CA2   0.020
 KT3  plan-5   C2A   0.020
 KT3  plan-5   O2    0.020
 KT3  plan-5   O13   0.020
 KT3  plan-6   C3    0.020
 KT3  plan-6   C4    0.020
 KT3  plan-6   C7    0.020
 KT3  plan-6   N8    0.020
 KT3  plan-6   C9    0.020
 KT3  plan-6   O1    0.020
 KT3  plan-6   N3    0.020
 KT3  plan-6   C8    0.020
 KT3  plan-6   N2    0.020
 KT3  plan-6   N1    0.020
 KT3  plan-7   N2A   0.020
 KT3  plan-7   CD1   0.020
 KT3  plan-7   OEB   0.020
 KT3  plan-7   CG1   0.020
 KT3  plan-7   CA2   0.020
 KT3  plan-7   H2    0.020
 KT3  plan-8   CA1   0.020
 KT3  plan-8   N1A   0.020
 KT3  plan-8   C     0.020
 KT3  plan-8   O     0.020
 KT3  plan-8   C14   0.020
 KT3  plan-8   H1    0.020
 KT3  plan-9   CA3   0.020
 KT3  plan-9   N3A   0.020
 KT3  plan-9   OEC   0.020
 KT3  plan-9   CD2   0.020
 KT3  plan-9   CG2   0.020
 KT3  plan-9   H3    0.020
 KT3  plan-10  C7    0.020
 KT3  plan-10  N8    0.020
 KT3  plan-10  HN81  0.020
 KT3  plan-10  HN82  0.020
 KT3  plan-11  C8    0.020
 KT3  plan-11  N2    0.020
 KT3  plan-11  HN21  0.020
 KT3  plan-11  HN22  0.020

