# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 05:08:05 2020
#   Inital geometry file: a 261 line input string
#   Ligand name: (2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC
#
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
 GT6  GT6  '(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name)'  ligand  114  58  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GT6
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
 GT6  C0   C  CH3   0  -0.539   0.8475   5.7597  -2.4585
 GT6  N1   N  NH1   0  -0.589   1.8592   4.7226  -2.4888
 GT6  CA1  C  CH1   0  -0.191   1.5691   3.6099  -1.6120
 GT6  C1   C  C     0   0.551   2.7830   2.6937  -1.5191
 GT6  N2   N  NH1   0  -0.624   2.9500   2.1129  -0.3125
 GT6  CA2  C  CH1   0  -0.218   3.8091   0.9745  -0.1261
 GT6  C2   C  C     0   0.618   3.1497  -0.2645  -0.7548
 GT6  N3   N  NT    0  -0.467   3.8469  -1.4105  -0.7751
 GT6  O1   O  O     0  -0.475   3.5319   2.4943  -2.4589
 GT6  O2   O  O     0  -0.485   2.0052  -0.1784  -1.1835
 GT6  CD3  C  CH2   0  -0.350   5.2831  -1.5523  -0.6444
 GT6  CG3  C  CH1   0   0.065   5.6242  -2.4144  -1.8629
 GT6  CB3  C  CH2   0  -0.510   4.4631  -3.4027  -1.9054
 GT6  CA3  C  CH1   0  -0.059   3.2645  -2.6499  -1.3032
 GT6  CB4  C  CH2   0  -0.572   2.5413  -3.4792  -0.2215
 GT6  CG4  C  CR5   0   0.028   1.7464  -2.7054   0.7763
 GT6  CD2  C  CR56  0   0.029   2.2357  -2.2800   2.0526
 GT6  CE2  C  CR56  0   0.357   1.1912  -1.5717   2.6880
 GT6  NE1  N  NR15  0  -0.766   0.1142  -1.6038   1.8627
 GT6  CD1  C  CR5   0   0.233   0.4502  -2.2623   0.7043
 GT6  CZ2  C  CR16  0  -0.491   1.3470  -0.9741   3.9392
 GT6  CH2  C  CR6   0   0.506   2.5764  -1.1330   4.5328
 GT6  CZ3  C  CR16  0  -0.425   3.6286  -1.8513   3.9589
 GT6  CE3  C  CR16  0  -0.338   3.4575  -2.4272   2.7160
 GT6  F    F  F     0  -0.326   2.7841  -0.5709   5.7405
 GT6  CB1  C  CH3   0  -0.690   0.3953   2.7802  -2.1370
 GT6  CB2  C  CH2   0  -0.456   4.0906   0.7652   1.3640
 GT6  CG2  C  CH3   0  -0.655   4.7350   1.9775   2.0185
 GT6  OG3  O  OH1   0  -0.664   6.8488  -3.0889  -1.7741
 GT6  N1B  N  NH1   0  -0.584  -1.7350   5.0011   1.7987
 GT6  CA6  C  CH1   0  -0.224  -1.4255   3.7675   1.1099
 GT6  C1B  C  C     0   0.580  -2.6798   2.9066   1.0617
 GT6  N2B  N  NH1   0  -0.624  -2.8710   2.2213  -0.0849
 GT6  CA7  C  CH1   0  -0.220  -3.7693   1.0983  -0.1475
 GT6  N3B  N  NR5   0  -0.471  -3.9209  -1.1612   0.8478
 GT6  O1B  O  O     0  -0.483  -3.4436   2.8307   2.0094
 GT6  O2B  O  O     0  -0.485  -2.0275   0.0327   1.0888
 GT6  CD8  C  CH2   0  -0.348  -5.3615  -1.2553   0.7148
 GT6  CG8  C  CR15  0   0.065  -5.7547  -1.8725   2.0585
 GT6  CB8  C  CH2   0  -0.510  -4.6577  -2.9109   2.2625
 GT6  CA8  C  CR15  0  -0.056  -3.4030  -2.3025   1.6133
 GT6  CG9  C  CR5   0   0.028  -1.8270  -2.7534  -0.3730
 GT6  CD7  C  CR56  0   0.035  -2.3121  -2.5242  -1.7010
 GT6  CE7  C  CR56  0   0.357  -1.2517  -1.9569  -2.4430
 GT6  NE6  N  NR15  0  -0.769  -0.1723  -1.8831  -1.6234
 GT6  CD6  C  CR5   0   0.240  -0.5196  -2.3397  -0.3752
 GT6  CZ7  C  CR16  0  -0.489  -1.3935  -1.5710  -3.7765
 GT6  CH7  C  CR6   0   0.505  -2.6283  -1.7916  -4.3382
 GT6  CZ8  C  CR16  0  -0.424  -3.6987  -2.3730  -3.6540
 GT6  CE8  C  CR16  0  -0.344  -3.5397  -2.7421  -2.3330
 GT6  FB   F  F     0  -0.327  -2.8229  -1.4350  -5.6239
 GT6  CB6  C  CH3   0  -0.696  -0.2991   2.9296   1.7324
 GT6  CB7  C  CH2   0  -0.457  -4.0208   0.7000  -1.6032
 GT6  CG7  C  CH3   0  -0.656  -4.6398   1.8202  -2.4268
 GT6  OG8  O  OH1   0  -0.663  -7.0202  -2.4714   2.0804
 GT6  H1   H  HCH3  0   0.230  -0.0682   5.4295  -2.9496
 GT6  H2   H  HCH3  0   0.199   0.5772   6.0912  -1.4449
 GT6  H3   H  HCH3  0   0.244   1.2089   6.6292  -3.0055
 GT6  H4   H  HNH1  0   0.353   2.7463   5.1317  -2.2261
 GT6  H6   H  HCH1  0   0.216   1.3158   3.9552  -0.5932
 GT6  H7   H  HNH1  0   0.378   2.2140   2.2350   0.3664
 GT6  H8   H  HCH1  0   0.278   4.7549   1.1862  -0.6321
 GT6  H9   H  HCH2  0   0.271   5.8010  -0.5952  -0.6523
 GT6  H10  H  HCH2  0   0.246   5.5515  -2.0759   0.2794
 GT6  H11  H  HCH1  0   0.222   5.5887  -1.7695  -2.7505
 GT6  H12  H  HCH2  0   0.266   4.2534  -3.7591  -2.9133
 GT6  H13  H  HCH2  0   0.243   4.7197  -4.2740  -1.2961
 GT6  H14  H  HCH1  0   0.255   2.5510  -2.3937  -2.0857
 GT6  H15  H  HCH2  0   0.258   1.9152  -4.2121  -0.7376
 GT6  H16  H  HCH2  0   0.244   3.2892  -4.0612   0.3249
 GT6  H17  H  HNR5  0   0.427  -0.7113  -1.0102   1.9050
 GT6  H18  H  HCR6  0   0.277   0.5532  -0.4179   4.4212
 GT6  H19  H  HCR6  0   0.267   4.5681  -1.9395   4.4883
 GT6  H20  H  HCR6  0   0.246   4.2741  -2.9742   2.2599
 GT6  H21  H  HCH3  0   0.239   0.2140   1.9130  -1.5019
 GT6  H22  H  HCH3  0   0.238  -0.5164   3.3778  -2.1779
 GT6  H23  H  HCH3  0   0.253   0.6034   2.4191  -3.1440
 GT6  H24  H  HCH2  0   0.242   3.1657   0.4914   1.8807
 GT6  H25  H  HCH2  0   0.264   4.7517  -0.0933   1.4760
 GT6  H26  H  HCH3  0   0.227   5.6422   2.2733   1.4897
 GT6  H27  H  HCH3  0   0.225   4.0690   2.8398   2.0432
 GT6  H28  H  HCH3  0   0.238   5.0101   1.7472   3.0476
 GT6  H29  H  HOH1  0   0.456   7.5587  -2.4567  -1.9222
 GT6  H30  H  HCH3  0   0.203   0.2664   5.6483   2.2859
 GT6  H31  H  HCH3  0   0.224  -0.4125   6.2528   0.7738
 GT6  H32  H  HCH3  0   0.241  -0.9970   6.8769   2.3082
 GT6  H35  H  HCH1  0   0.239  -1.1370   4.0358   0.0865
 GT6  H37  H  HCH1  0   0.278  -4.7179   1.4040   0.3012
 GT6  H38  H  HCH2  0   0.271  -5.8272  -0.2889   0.5340
 GT6  H39  H  HCH2  0   0.246  -5.6432  -1.9252  -0.1047
 GT6  H40  H  HCR5  0   0.220  -5.6671  -1.0922   2.8257
 GT6  H41  H  HCH2  0   0.267  -4.4964  -3.1569   3.3114
 GT6  H42  H  HCH2  0   0.241  -4.9471  -3.8307   1.7472
 GT6  H43  H  HCR5  0   0.255  -2.7331  -1.9187   2.3832
 GT6  H46  H  HNR5  0   0.428   0.6650  -1.3186  -1.7573
 GT6  H47  H  HCR6  0   0.276  -0.5856  -1.1238  -4.3416
 GT6  H48  H  HCR6  0   0.267  -4.6419  -2.5228  -4.1628
 GT6  H49  H  HCR6  0   0.247  -4.3711  -3.1846  -1.7979
 GT6  H50  H  HCH3  0   0.248  -0.5627   2.6246   2.7460
 GT6  H51  H  HCH3  0   0.236  -0.1084   2.0218   1.1585
 GT6  H52  H  HCH3  0   0.237   0.6250   3.5068   1.7875
 GT6  H53  H  HCH2  0   0.240  -3.0864   0.3568  -2.0589
 GT6  H54  H  HCH2  0   0.266  -4.6830  -0.1646  -1.6205
 GT6  H55  H  HCH3  0   0.227  -5.5739   2.1637  -1.9794
 GT6  H56  H  HCH3  0   0.225  -3.9793   2.6822  -2.5186
 GT6  H57  H  HCH3  0   0.238  -4.8630   1.4682  -3.4337
 GT6  H58  H  HOH1  0   0.457  -7.6869  -1.7789   2.1177
 GT6  CB9  C  CH2   0  -0.570  -2.6351  -3.3242   0.7444
 GT6  C2B  C  C     0   0.621  -3.1710  -0.0641   0.6613
 GT6  H36  H  HNH1  0   0.378  -2.1209   2.2299  -0.7585
 GT6  H33  H  HNH1  0   0.346  -2.0175   4.7978   2.7493
 GT6  C0B  C  CH3   0  -0.532  -0.6617   5.9733   1.7999
 GT6  H44  H  HCH2  0   0.258  -2.0087  -3.9151   1.4172
 GT6  H45  H  HCH2  0   0.243  -3.3534  -4.0258   0.3111

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
 GT6  CB1  CA1  single    1.530  0.020  1.530
 GT6  N1   CA1  single    1.446  0.020  1.446
 GT6  N1   C0   single    1.449  0.020  1.449
 GT6  CA1  C1   single    1.524  0.020  1.524
 GT6  F    CH2  single    1.348  0.020  1.348
 GT6  CZ3  CH2  aromatic  1.397  0.020  1.397
 GT6  CZ3  CE3  aromatic  1.381  0.020  1.381
 GT6  C1   O1   double    1.218  0.020  1.218
 GT6  C1   N2   single    1.350  0.020  1.350
 GT6  CH2  CZ2  aromatic  1.374  0.020  1.374
 GT6  N2   CA2  single    1.438  0.020  1.438
 GT6  CE3  CD2  aromatic  1.398  0.020  1.398
 GT6  O2   C2   double    1.225  0.020  1.225
 GT6  C2   CA2  single    1.538  0.020  1.538
 GT6  C2   N3   single    1.342  0.020  1.342
 GT6  CA2  CB2  single    1.531  0.020  1.531
 GT6  CZ2  CE2  aromatic  1.395  0.020  1.395
 GT6  CA3  N3   single    1.468  0.020  1.468
 GT6  CA3  CB3  single    1.538  0.020  1.538
 GT6  CA3  CB4  single    1.543  0.020  1.543
 GT6  N3   CD3  single    1.449  0.020  1.449
 GT6  CG3  CB3  single    1.525  0.020  1.525
 GT6  CG3  CD3  single    1.531  0.020  1.531
 GT6  CG3  OG3  single    1.401  0.020  1.401
 GT6  CD2  CE2  aromatic  1.413  0.020  1.413
 GT6  CD2  CG4  aromatic  1.432  0.020  1.432
 GT6  CE2  NE1  aromatic  1.357  0.020  1.357
 GT6  CB4  CG4  single    1.492  0.020  1.492
 GT6  CB2  CG2  single    1.521  0.020  1.521
 GT6  CG4  CD1  aromatic  1.372  0.020  1.372
 GT6  NE1  CD1  aromatic  1.374  0.020  1.374
 GT6  CD1  CD6  single    1.453  0.020  1.453
 GT6  CD6  NE6  aromatic  1.374  0.020  1.374
 GT6  CD6  CG9  aromatic  1.371  0.020  1.371
 GT6  NE6  CE7  aromatic  1.357  0.020  1.357
 GT6  CG7  CB7  single    1.522  0.020  1.522
 GT6  CB7  CA7  single    1.530  0.020  1.530
 GT6  CG9  CB9  single    1.493  0.020  1.493
 GT6  CG9  CD7  aromatic  1.432  0.020  1.432
 GT6  CB9  CA8  single    1.546  0.020  1.546
 GT6  OG8  CG8  single    1.400  0.020  1.400
 GT6  CE7  CD7  aromatic  1.413  0.020  1.413
 GT6  CE7  CZ7  aromatic  1.395  0.020  1.395
 GT6  CD8  CG8  single    1.530  0.020  1.530
 GT6  CD8  N3B  single    1.450  0.020  1.450
 GT6  CB8  CG8  single    1.524  0.020  1.524
 GT6  CB8  CA8  single    1.538  0.020  1.538
 GT6  CD7  CE8  aromatic  1.398  0.020  1.398
 GT6  N3B  CA8  single    1.469  0.020  1.469
 GT6  N3B  C2B  single    1.342  0.020  1.342
 GT6  CZ7  CH7  aromatic  1.374  0.020  1.374
 GT6  CA7  C2B  single    1.537  0.020  1.537
 GT6  CA7  N2B  single    1.439  0.020  1.439
 GT6  C2B  O2B  double    1.225  0.020  1.225
 GT6  CE8  CZ8  aromatic  1.381  0.020  1.381
 GT6  N2B  C1B  single    1.349  0.020  1.349
 GT6  CH7  CZ8  aromatic  1.397  0.020  1.397
 GT6  CH7  FB   single    1.348  0.020  1.348
 GT6  O1B  C1B  double    1.220  0.020  1.220
 GT6  C0B  N1B  single    1.448  0.020  1.448
 GT6  C1B  CA6  single    1.522  0.020  1.522
 GT6  CA6  N1B  single    1.446  0.020  1.446
 GT6  CA6  CB6  single    1.536  0.020  1.536
 GT6  C0   H1   single    0.970  0.020  1.090
 GT6  C0   H2   single    0.970  0.020  1.090
 GT6  C0   H3   single    0.970  0.020  1.090
 GT6  N1   H4   single    0.890  0.020  1.040
 GT6  CA1  H6   single    0.970  0.020  1.090
 GT6  N2   H7   single    0.890  0.020  1.040
 GT6  CA2  H8   single    0.970  0.020  1.090
 GT6  CD3  H9   single    0.970  0.020  1.090
 GT6  CD3  H10  single    0.970  0.020  1.090
 GT6  CG3  H11  single    0.970  0.020  1.090
 GT6  CB3  H12  single    0.970  0.020  1.090
 GT6  CB3  H13  single    0.970  0.020  1.090
 GT6  CA3  H14  single    0.970  0.020  1.090
 GT6  CB4  H15  single    0.970  0.020  1.090
 GT6  CB4  H16  single    0.970  0.020  1.090
 GT6  NE1  H17  single    0.860  0.020  1.020
 GT6  CZ2  H18  single    0.930  0.020  1.080
 GT6  CZ3  H19  single    0.930  0.020  1.080
 GT6  CE3  H20  single    0.930  0.020  1.080
 GT6  CB1  H21  single    0.970  0.020  1.090
 GT6  CB1  H22  single    0.970  0.020  1.090
 GT6  CB1  H23  single    0.970  0.020  1.090
 GT6  CB2  H24  single    0.970  0.020  1.090
 GT6  CB2  H25  single    0.970  0.020  1.090
 GT6  CG2  H26  single    0.970  0.020  1.090
 GT6  CG2  H27  single    0.970  0.020  1.090
 GT6  CG2  H28  single    0.970  0.020  1.090
 GT6  OG3  H29  single    0.850  0.020  0.980
 GT6  C0B  H30  single    0.970  0.020  1.090
 GT6  C0B  H31  single    0.970  0.020  1.090
 GT6  C0B  H32  single    0.970  0.020  1.090
 GT6  N1B  H33  single    0.890  0.020  1.040
 GT6  CA6  H35  single    0.970  0.020  1.090
 GT6  N2B  H36  single    0.890  0.020  1.040
 GT6  CA7  H37  single    0.970  0.020  1.090
 GT6  CD8  H38  single    0.970  0.020  1.090
 GT6  CD8  H39  single    0.970  0.020  1.090
 GT6  CG8  H40  single    0.970  0.020  1.090
 GT6  CB8  H41  single    0.970  0.020  1.090
 GT6  CB8  H42  single    0.970  0.020  1.090
 GT6  CA8  H43  single    0.970  0.020  1.090
 GT6  CB9  H44  single    0.970  0.020  1.090
 GT6  CB9  H45  single    0.970  0.020  1.090
 GT6  NE6  H46  single    0.860  0.020  1.020
 GT6  CZ7  H47  single    0.930  0.020  1.080
 GT6  CZ8  H48  single    0.930  0.020  1.080
 GT6  CE8  H49  single    0.930  0.020  1.080
 GT6  CB6  H50  single    0.970  0.020  1.090
 GT6  CB6  H51  single    0.970  0.020  1.090
 GT6  CB6  H52  single    0.970  0.020  1.090
 GT6  CB7  H53  single    0.970  0.020  1.090
 GT6  CB7  H54  single    0.970  0.020  1.090
 GT6  CG7  H55  single    0.970  0.020  1.090
 GT6  CG7  H56  single    0.970  0.020  1.090
 GT6  CG7  H57  single    0.970  0.020  1.090
 GT6  OG8  H58  single    0.850  0.020  0.980

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
 GT6  H3   C0   H2   107.68  3.000
 GT6  H3   C0   H1   107.12  3.000
 GT6  H2   C0   H1   107.45  3.000
 GT6  H3   C0   N1   109.23  3.000
 GT6  H2   C0   N1   113.98  3.000
 GT6  H1   C0   N1   111.11  3.000
 GT6  H4   N1   CA1  109.25  3.000
 GT6  H4   N1   C0   108.50  3.000
 GT6  CA1  N1   C0   113.45  3.000
 GT6  H6   CA1  CB1  108.05  3.000
 GT6  H6   CA1  C1   108.31  3.000
 GT6  CB1  CA1  C1   107.82  3.000
 GT6  H6   CA1  N1   111.38  3.000
 GT6  C1   CA1  N1   109.87  3.000
 GT6  CB1  CA1  N1   111.29  3.000
 GT6  O1   C1   N2   122.91  3.000
 GT6  N2   C1   CA1  114.32  3.000
 GT6  O1   C1   CA1  122.76  3.000
 GT6  H7   N2   CA2  116.39  3.000
 GT6  H7   N2   C1   117.35  3.000
 GT6  CA2  N2   C1   122.03  3.000
 GT6  H8   CA2  CB2  108.53  3.000
 GT6  H8   CA2  C2   109.73  3.000
 GT6  CB2  CA2  C2   111.51  3.000
 GT6  H8   CA2  N2   107.67  3.000
 GT6  CB2  CA2  N2   110.14  3.000
 GT6  C2   CA2  N2   109.18  3.000
 GT6  O2   C2   N3   122.69  3.000
 GT6  N3   C2   CA2  118.14  3.000
 GT6  O2   C2   CA2  119.14  3.000
 GT6  CA3  N3   CD3  110.07  3.000
 GT6  CD3  N3   C2   126.68  3.000
 GT6  CA3  N3   C2   121.37  3.000
 GT6  H10  CD3  H9   108.05  3.000
 GT6  H10  CD3  CG3  110.33  3.000
 GT6  H9   CD3  CG3  112.55  3.000
 GT6  H10  CD3  N3   111.45  3.000
 GT6  H9   CD3  N3   112.64  3.000
 GT6  CG3  CD3  N3   101.78  3.000
 GT6  H11  CG3  OG3  111.25  3.000
 GT6  H11  CG3  CB3  109.48  3.000
 GT6  OG3  CG3  CB3  110.81  3.000
 GT6  H11  CG3  CD3  107.79  3.000
 GT6  OG3  CG3  CD3  114.55  3.000
 GT6  CB3  CG3  CD3  102.56  3.000
 GT6  H13  CB3  H12  107.46  3.000
 GT6  H13  CB3  CA3  110.77  3.000
 GT6  H12  CB3  CA3  111.86  3.000
 GT6  H13  CB3  CG3  108.79  3.000
 GT6  H12  CB3  CG3  112.60  3.000
 GT6  CA3  CB3  CG3  105.37  3.000
 GT6  H14  CA3  CB4  108.84  3.000
 GT6  H14  CA3  CB3  110.13  3.000
 GT6  CB4  CA3  CB3  112.12  3.000
 GT6  H14  CA3  N3   108.65  3.000
 GT6  CB4  CA3  N3   112.81  3.000
 GT6  CB3  CA3  N3   104.18  3.000
 GT6  H16  CB4  H15  105.70  3.000
 GT6  H16  CB4  CG4  107.83  3.000
 GT6  H15  CB4  CG4  110.99  3.000
 GT6  H16  CB4  CA3  108.40  3.000
 GT6  H15  CB4  CA3  107.33  3.000
 GT6  CG4  CB4  CA3  116.09  3.000
 GT6  CD1  CG4  CD2  105.89  3.000
 GT6  CD1  CG4  CB4  129.48  3.000
 GT6  CD2  CG4  CB4  124.63  3.000
 GT6  CE3  CD2  CE2  119.04  3.000
 GT6  CE2  CD2  CG4  107.29  3.000
 GT6  CE3  CD2  CG4  133.67  3.000
 GT6  CZ2  CE2  NE1  130.09  3.000
 GT6  NE1  CE2  CD2  107.54  3.000
 GT6  CZ2  CE2  CD2  122.37  3.000
 GT6  H17  NE1  CD1  120.86  3.000
 GT6  H17  NE1  CE2  127.20  3.000
 GT6  CD1  NE1  CE2  109.26  3.000
 GT6  CD6  CD1  NE1  119.24  3.000
 GT6  CD6  CD1  CG4  130.73  3.000
 GT6  NE1  CD1  CG4  109.97  3.000
 GT6  H18  CZ2  CH2  121.54  3.000
 GT6  H18  CZ2  CE2  122.51  3.000
 GT6  CH2  CZ2  CE2  115.95  3.000
 GT6  F    CH2  CZ3  117.78  3.000
 GT6  CZ3  CH2  CZ2  123.76  3.000
 GT6  F    CH2  CZ2  118.46  3.000
 GT6  H19  CZ3  CE3  120.94  3.000
 GT6  H19  CZ3  CH2  119.66  3.000
 GT6  CE3  CZ3  CH2  119.40  3.000
 GT6  H20  CE3  CZ3  119.75  3.000
 GT6  H20  CE3  CD2  120.80  3.000
 GT6  CZ3  CE3  CD2  119.45  3.000
 GT6  H23  CB1  H22  107.84  3.000
 GT6  H23  CB1  H21  107.85  3.000
 GT6  H22  CB1  H21  108.58  3.000
 GT6  H23  CB1  CA1  110.50  3.000
 GT6  H22  CB1  CA1  110.91  3.000
 GT6  H21  CB1  CA1  111.04  3.000
 GT6  H25  CB2  H24  105.49  3.000
 GT6  H25  CB2  CG2  109.08  3.000
 GT6  H24  CB2  CG2  110.75  3.000
 GT6  H25  CB2  CA2  108.63  3.000
 GT6  H24  CB2  CA2  109.78  3.000
 GT6  CG2  CB2  CA2  112.82  3.000
 GT6  H28  CG2  H27  107.47  3.000
 GT6  H28  CG2  H26  107.76  3.000
 GT6  H27  CG2  H26  107.73  3.000
 GT6  H28  CG2  CB2  110.17  3.000
 GT6  H27  CG2  CB2  112.43  3.000
 GT6  H26  CG2  CB2  111.09  3.000
 GT6  H29  OG3  CG3  108.59  3.000
 GT6  H33  N1B  CA6  109.61  3.000
 GT6  H33  N1B  C0B  109.93  3.000
 GT6  CA6  N1B  C0B  114.48  3.000
 GT6  H35  CA6  CB6  108.59  3.000
 GT6  H35  CA6  C1B  109.01  3.000
 GT6  CB6  CA6  C1B  107.98  3.000
 GT6  H35  CA6  N1B  106.98  3.000
 GT6  CB6  CA6  N1B  115.42  3.000
 GT6  C1B  CA6  N1B  108.73  3.000
 GT6  O1B  C1B  N2B  122.68  3.000
 GT6  O1B  C1B  CA6  121.78  3.000
 GT6  N2B  C1B  CA6  115.53  3.000
 GT6  H36  N2B  CA7  116.23  3.000
 GT6  H36  N2B  C1B  117.25  3.000
 GT6  CA7  N2B  C1B  121.44  3.000
 GT6  H37  CA7  CB7  108.71  3.000
 GT6  H37  CA7  C2B  109.46  3.000
 GT6  CB7  CA7  C2B  111.57  3.000
 GT6  H37  CA7  N2B  107.79  3.000
 GT6  C2B  CA7  N2B  108.91  3.000
 GT6  CB7  CA7  N2B  110.31  3.000
 GT6  CA8  N3B  CD8  110.35  3.000
 GT6  CA8  N3B  C2B  120.72  3.000
 GT6  CD8  N3B  C2B  126.56  3.000
 GT6  H39  CD8  H38  107.99  3.000
 GT6  H39  CD8  CG8  110.13  3.000
 GT6  H38  CD8  CG8  113.22  3.000
 GT6  H39  CD8  N3B  111.34  3.000
 GT6  H38  CD8  N3B  112.52  3.000
 GT6  CG8  CD8  N3B  101.59  3.000
 GT6  H40  CG8  OG8  111.43  3.000
 GT6  H40  CG8  CB8  109.46  3.000
 GT6  OG8  CG8  CB8  110.92  3.000
 GT6  H40  CG8  CD8  107.85  3.000
 GT6  CB8  CG8  CD8  101.97  3.000
 GT6  OG8  CG8  CD8  114.74  3.000
 GT6  H42  CB8  H41  107.64  3.000
 GT6  H42  CB8  CA8  110.47  3.000
 GT6  H41  CB8  CA8  112.02  3.000
 GT6  H42  CB8  CG8  108.63  3.000
 GT6  H41  CB8  CG8  112.91  3.000
 GT6  CA8  CB8  CG8  105.14  3.000
 GT6  H43  CA8  CB9  108.93  3.000
 GT6  H43  CA8  CB8  110.02  3.000
 GT6  CB9  CA8  CB8  112.40  3.000
 GT6  H43  CA8  N3B  108.13  3.000
 GT6  CB8  CA8  N3B  103.87  3.000
 GT6  CB9  CA8  N3B  113.32  3.000
 GT6  CD6  CG9  CD7  105.86  3.000
 GT6  CD7  CG9  CB9  124.88  3.000
 GT6  CD6  CG9  CB9  129.26  3.000
 GT6  CE8  CD7  CE7  118.96  3.000
 GT6  CE8  CD7  CG9  133.77  3.000
 GT6  CE7  CD7  CG9  107.27  3.000
 GT6  CZ7  CE7  NE6  130.00  3.000
 GT6  CZ7  CE7  CD7  122.45  3.000
 GT6  NE6  CE7  CD7  107.55  3.000
 GT6  H46  NE6  CD6  120.76  3.000
 GT6  H46  NE6  CE7  127.19  3.000
 GT6  CD6  NE6  CE7  109.24  3.000
 GT6  NE6  CD6  CG9  110.04  3.000
 GT6  CG9  CD6  CD1  130.63  3.000
 GT6  NE6  CD6  CD1  119.24  3.000
 GT6  H47  CZ7  CH7  121.56  3.000
 GT6  H47  CZ7  CE7  122.49  3.000
 GT6  CH7  CZ7  CE7  115.95  3.000
 GT6  FB   CH7  CZ8  117.81  3.000
 GT6  FB   CH7  CZ7  118.48  3.000
 GT6  CZ8  CH7  CZ7  123.71  3.000
 GT6  H48  CZ8  CE8  120.88  3.000
 GT6  H48  CZ8  CH7  119.68  3.000
 GT6  CE8  CZ8  CH7  119.44  3.000
 GT6  H49  CE8  CZ8  119.57  3.000
 GT6  H49  CE8  CD7  120.96  3.000
 GT6  CZ8  CE8  CD7  119.47  3.000
 GT6  H52  CB6  H51  108.59  3.000
 GT6  H52  CB6  H50  107.80  3.000
 GT6  H51  CB6  H50  107.37  3.000
 GT6  H52  CB6  CA6  110.67  3.000
 GT6  H51  CB6  CA6  111.65  3.000
 GT6  H50  CB6  CA6  110.61  3.000
 GT6  H54  CB7  H53  105.27  3.000
 GT6  H54  CB7  CG7  109.17  3.000
 GT6  H53  CB7  CG7  110.65  3.000
 GT6  H54  CB7  CA7  108.76  3.000
 GT6  H53  CB7  CA7  109.72  3.000
 GT6  CG7  CB7  CA7  112.96  3.000
 GT6  H57  CG7  H56  107.56  3.000
 GT6  H57  CG7  H55  107.77  3.000
 GT6  H56  CG7  H55  107.72  3.000
 GT6  H57  CG7  CB7  110.21  3.000
 GT6  H56  CG7  CB7  112.41  3.000
 GT6  H55  CG7  CB7  110.98  3.000
 GT6  H58  OG8  CG8  108.61  3.000
 GT6  H45  CB9  H44  105.88  3.000
 GT6  H45  CB9  CG9  107.73  3.000
 GT6  H44  CB9  CG9  110.94  3.000
 GT6  H45  CB9  CA8  108.69  3.000
 GT6  H44  CB9  CA8  107.22  3.000
 GT6  CG9  CB9  CA8  115.92  3.000
 GT6  O2B  C2B  N3B  122.54  3.000
 GT6  O2B  C2B  CA7  119.16  3.000
 GT6  N3B  C2B  CA7  118.28  3.000
 GT6  H32  C0B  H31  107.23  3.000
 GT6  H32  C0B  H30  107.42  3.000
 GT6  H31  C0B  H30  107.40  3.000
 GT6  H32  C0B  N1B  109.21  3.000
 GT6  H31  C0B  N1B  109.88  3.000
 GT6  H30  C0B  N1B  115.37  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
 GT6  CONST_01  CZ3  CE3  CD2  CG4  180.00   0.0  0
 GT6  CONST_02  CZ2  CE2  CD2  CG4  180.00   0.0  0
 GT6  CONST_03  NE1  CE2  CD2  CG4    0.00   0.0  0
 GT6  CONST_04  CE2  NE1  CD1  CG4    0.00   0.0  0
 GT6  CONST_07  CH2  CZ3  CE3  CD2    0.00   0.0  0
 GT6  CONST_08  CH2  CZ2  CE2  CD2    0.00   0.0  0
 GT6  CONST_09  CD1  NE1  CE2  CD2    0.00   0.0  0
 GT6  CONST_10  NE1  CD1  CG4  CD2    0.00   0.0  0
 GT6  CONST_11  CD6  CD1  CG4  CD2  180.00   0.0  0
 GT6  CONST_12  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 GT6  CONST_13  CZ3  CE3  CD2  CE2    0.00   0.0  0
 GT6  CONST_14  CD1  CG4  CD2  CE2    0.00   0.0  0
 GT6  CONST_15  CD6  CD1  NE1  CE2  180.00   0.0  0
 GT6  CONST_16  CH2  CZ2  CE2  NE1  180.00   0.0  0
 GT6  CONST_17  CE3  CD2  CE2  NE1  180.00   0.0  0
 GT6  CONST_20  CE3  CD2  CG4  CD1  180.00   0.0  0
 GT6  CONST_21  CZ2  CE2  NE1  CD1  180.00   0.0  0
 GT6  CONST_22  CE7  NE6  CD6  CD1  180.00   0.0  0
 GT6  CONST_23  CD7  CG9  CD6  CD1  180.00   0.0  0
 GT6  CONST_24  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 GT6  CONST_25  CE3  CD2  CE2  CZ2    0.00   0.0  0
 GT6  CONST_26  CE7  NE6  CD6  CG9    0.00   0.0  0
 GT6  CONST_27  NE6  CE7  CD7  CG9    0.00   0.0  0
 GT6  CONST_28  CZ7  CE7  CD7  CG9  180.00   0.0  0
 GT6  CONST_29  CZ8  CE8  CD7  CG9  180.00   0.0  0
 GT6  CONST_30  NE6  CD6  CG9  CD7    0.00   0.0  0
 GT6  CONST_31  CD6  NE6  CE7  CD7    0.00   0.0  0
 GT6  CONST_32  CH7  CZ7  CE7  CD7    0.00   0.0  0
 GT6  CONST_33  CH7  CZ8  CE8  CD7    0.00   0.0  0
 GT6  CONST_34  CD6  CG9  CD7  CE7    0.00   0.0  0
 GT6  CONST_35  CZ8  CE8  CD7  CE7    0.00   0.0  0
 GT6  CONST_36  CZ8  CH7  CZ7  CE7    0.00   0.0  0
 GT6  CONST_37  CE8  CD7  CE7  NE6  180.00   0.0  0
 GT6  CONST_38  CH7  CZ7  CE7  NE6  180.00   0.0  0
 GT6  CONST_39  CZ7  CE7  NE6  CD6  180.00   0.0  0
 GT6  CONST_40  CE8  CD7  CG9  CD6  180.00   0.0  0
 GT6  CONST_41  CE8  CD7  CE7  CZ7    0.00   0.0  0
 GT6  CONST_42  CE8  CZ8  CH7  CZ7    0.00   0.0  0
 GT6  CONST_43  CE3  CD2  CG4  CB4    0.00   0.0  0
 GT6  CONST_44  CE2  CD2  CG4  CB4  180.00   0.0  0
 GT6  CONST_45  NE1  CD1  CG4  CB4  180.00   0.0  0
 GT6  CONST_46  CD6  CD1  CG4  CB4    0.00   0.0  0
 GT6  CONST_47  F    CH2  CZ2  CE2  180.00   0.0  0
 GT6  CONST_48  CB9  CG9  CD6  CD1    0.00   0.0  0
 GT6  CONST_49  F    CH2  CZ3  CE3  180.00   0.0  0
 GT6  CONST_50  NE6  CD6  CG9  CB9  180.00   0.0  0
 GT6  CONST_51  CE7  CD7  CG9  CB9  180.00   0.0  0
 GT6  CONST_52  CE8  CD7  CG9  CB9    0.00   0.0  0
 GT6  CONST_53  FB   CH7  CZ7  CE7  180.00   0.0  0
 GT6  CONST_54  FB   CH7  CZ8  CE8  180.00   0.0  0
 GT6  CONST_55  H20  CE3  CD2  CG4    0.00   0.0  0
 GT6  CONST_57  H19  CZ3  CE3  CD2  180.00   0.0  0
 GT6  CONST_58  H18  CZ2  CE2  CD2  180.00   0.0  0
 GT6  CONST_59  H46  NE6  CD6  CD1    0.00   0.0  0
 GT6  CONST_60  H49  CE8  CD7  CG9    0.00   0.0  0
 GT6  CONST_61  H47  CZ7  CE7  CD7  180.00   0.0  0
 GT6  CONST_62  H48  CZ8  CE8  CD7  180.00   0.0  0
 GT6  CONST_63  CA3  N3   C2   CA2  180.00   0.0  0
 GT6  CONST_65  CA3  N3   C2   O2     0.00   0.0  0
 GT6  CONST_68  CA8  N3B  C2B  CA7  180.00   0.0  0
 GT6  CONST_70  CA8  N3B  C2B  O2B    0.00   0.0  0
 GT6  CONST_75  H7   N2   C1   CA1    0.00   0.0  0
 GT6  CONST_76  H36  N2B  C1B  CA6    0.00   0.0  0
 GT6  Var_01    CA3  N3   CD3  CG3   36.05  30.0  1
 GT6  Var_02    CA8  N3B  CD8  CG8   35.20  30.0  1
 GT6  Var_03    CD2  CG4  CB4  CA3  -94.29  30.0  2
 GT6  Var_04    CD6  CG9  CB9  CA8   89.88  30.0  1
 GT6  Var_05    H1   C0   N1   CA1  -71.48  30.0  3
 GT6  Var_06    H26  CG2  CB2  CA2  -54.82  30.0  3
 GT6  Var_07    H30  C0B  N1B  CA6  -60.87  30.0  3
 GT6  Var_08    H55  CG7  CB7  CA7  -56.78  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
 GT6  chir_01  CA1  CB1  N1   C1   positiv
 GT6  chir_02  CA2  N2   C2   CB2  positiv
 GT6  chir_03  CG3  OG3  CB3  CD3  negativ
 GT6  chir_04  CA3  N3   CB3  CB4  negativ
 GT6  chir_05  CA6  C1B  N1B  CB6  negativ
 GT6  chir_06  CA7  N2B  C2B  CB7  positiv
 GT6  chir_07  CG8  OG8  CB8  CD8  negativ
 GT6  chir_08  CA8  N3B  CB8  CB9  negativ

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
 GT6  plan-1  CB4  0.020
 GT6  plan-1  CG4  0.020
 GT6  plan-1  CD2  0.020
 GT6  plan-1  CE2  0.020
 GT6  plan-1  NE1  0.020
 GT6  plan-1  CD1  0.020
 GT6  plan-1  CZ2  0.020
 GT6  plan-1  CH2  0.020
 GT6  plan-1  CZ3  0.020
 GT6  plan-1  CE3  0.020
 GT6  plan-1  F    0.020
 GT6  plan-1  CD6  0.020
 GT6  plan-1  H17  0.020
 GT6  plan-1  H18  0.020
 GT6  plan-1  H19  0.020
 GT6  plan-1  H20  0.020
 GT6  plan-2  CD1  0.020
 GT6  plan-2  CG9  0.020
 GT6  plan-2  CD7  0.020
 GT6  plan-2  CE7  0.020
 GT6  plan-2  NE6  0.020
 GT6  plan-2  CD6  0.020
 GT6  plan-2  CZ7  0.020
 GT6  plan-2  CH7  0.020
 GT6  plan-2  CZ8  0.020
 GT6  plan-2  CE8  0.020
 GT6  plan-2  FB   0.020
 GT6  plan-2  H46  0.020
 GT6  plan-2  H47  0.020
 GT6  plan-2  H48  0.020
 GT6  plan-2  H49  0.020
 GT6  plan-2  CB9  0.020
 GT6  plan-3  CA6  0.020
 GT6  plan-3  C1B  0.020
 GT6  plan-3  N2B  0.020
 GT6  plan-3  CA7  0.020
 GT6  plan-3  O1B  0.020
 GT6  plan-3  H36  0.020
 GT6  plan-4  CA7  0.020
 GT6  plan-4  N3B  0.020
 GT6  plan-4  O2B  0.020
 GT6  plan-4  CD8  0.020
 GT6  plan-4  CA8  0.020
 GT6  plan-4  C2B  0.020
 GT6  plan-5  CA1  0.020
 GT6  plan-5  C1   0.020
 GT6  plan-5  N2   0.020
 GT6  plan-5  CA2  0.020
 GT6  plan-5  O1   0.020
 GT6  plan-5  H7   0.020
 GT6  plan-6  CA2  0.020
 GT6  plan-6  C2   0.020
 GT6  plan-6  N3   0.020
 GT6  plan-6  O2   0.020
 GT6  plan-6  CD3  0.020
 GT6  plan-6  CA3  0.020

