# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:22:54 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
#
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
 TGQ  TGQ  '(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid'  ligand  56  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TGQ
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
 TGQ  N3   N  N      0  -0.524   3.8922   2.8929   0.0560
 TGQ  C2   C  CR6    0   0.646   4.6838   2.8638  -0.9755
 TGQ  N1   N  NR16   0  -0.731   5.3803   1.7597  -1.3396
 TGQ  C8A  C  CR66   0   0.594   5.2719   0.6025  -0.6104
 TGQ  C4A  C  CR66   0  -0.021   4.4684   0.5875   0.4875
 TGQ  C06  C  CR6    0   0.392   3.7371   1.7783   0.8404
 TGQ  N8   N  NR16   0  -0.676   5.9432  -0.4998  -1.0470
 TGQ  C7   C  C      0  -0.290   6.0460  -1.6002  -0.1070
 TGQ  C6   C  CR16   0  -0.166   4.7057  -1.7988   0.5951
 TGQ  N5   N  NR16   0  -0.647   4.3630  -0.5683   1.2816
 TGQ  C9   C  CH2    0  -0.313   3.6346  -2.2900  -0.3910
 TGQ  N10  N  NT     0  -0.509   2.3825  -2.5979   0.2642
 TGQ  C15  C  CR6    0   0.391   1.2756  -1.8041   0.1897
 TGQ  C14  C  CR16   0  -0.313   1.2839  -0.5330  -0.4206
 TGQ  C13  C  CR16   0  -0.260   0.1371   0.2265  -0.5023
 TGQ  C12  C  CR6    0  -0.087  -1.0855  -0.2124   0.0092
 TGQ  C17  C  CR16   0  -0.288  -1.0901  -1.4551   0.6413
 TGQ  C16  C  CR16   0  -0.354   0.0480  -2.2321   0.7357
 TGQ  C    C  C      0   0.546  -2.2805   0.6609  -0.1536
 TGQ  N    N  NH1    0  -0.658  -3.4760   0.1208   0.1235
 TGQ  CA   C  CH1    0  -0.170  -4.6980   0.8908   0.1194
 TGQ  CT   C  C      0   0.407  -4.7859   1.8885   1.3013
 TGQ  O1   O  O      0  -0.601  -4.0261   1.7124   2.2687
 TGQ  O2   O  OC    -1  -0.622  -5.6578   2.7735   1.1796
 TGQ  CB   C  CH2    0  -0.458  -5.8956  -0.0614   0.1397
 TGQ  CG   C  CH2    0  -0.575  -5.9628  -0.9787  -1.0721
 TGQ  CD   C  C      0   0.411  -7.1552  -1.9502  -1.1062
 TGQ  OE1  O  OC    -1  -0.633  -7.3484  -2.5405  -2.1905
 TGQ  OE2  O  O      0  -0.610  -7.8205  -2.0940  -0.0613
 TGQ  O    O  O      0  -0.516  -2.1693   1.8102  -0.5758
 TGQ  O4   O  O      0  -0.526   2.9851   1.7984   1.8192
 TGQ  NA2  N  NH2    0  -0.829   4.8799   3.9772  -1.7142
 TGQ  CBG  C  CH3    0  -0.554   2.3112  -3.8681   0.9504
 TGQ  H3   H  H      0   0.259   6.3193  -2.5013  -0.6554
 TGQ  H4   H  H      0   0.254   6.8223  -1.4218   0.6439
 TGQ  H5   H  HCR6   0   0.260   4.8516  -2.5752   1.3523
 TGQ  H6   H  HNR6   0   0.363   3.4676  -0.6119   1.7506
 TGQ  H8   H  HCH2   0   0.263   3.4773  -1.5621  -1.1851
 TGQ  H9   H  HCH2   0   0.258   3.9994  -3.1968  -0.8829
 TGQ  H10  H  HCR6   0   0.251   2.1953  -0.1176  -0.8257
 TGQ  H11  H  HCR6   0   0.245   0.1934   1.1944  -0.9831
 TGQ  H12  H  HCR6   0   0.244  -1.9896  -1.8592   1.0901
 TGQ  H13  H  HCR6   0   0.270  -0.0301  -3.1854   1.2386
 TGQ  H14  H  HNH1   0   0.393  -3.5148  -0.7900   0.5484
 TGQ  H15  H  HCH1   0   0.221  -4.7360   1.4670  -0.8101
 TGQ  H17  H  HCH2   0   0.212  -5.8710  -0.6537   1.0600
 TGQ  H18  H  HCH2   0   0.228  -6.8005   0.5455   0.1930
 TGQ  H19  H  HCH2   0   0.214  -5.9714  -0.3766  -1.9872
 TGQ  H20  H  HCH2   0   0.224  -5.0488  -1.5800  -1.1403
 TGQ  H22  H  HNH2   0   0.403   4.2281   4.7285  -1.5635
 TGQ  H23  H  HNH2   0   0.405   5.2402   3.9024  -2.6509
 TGQ  H24  H  HCH3   0   0.243   1.9963  -3.7556   1.9898
 TGQ  H25  H  HCH3   0   0.241   1.6254  -4.5659   0.4610
 TGQ  H26  H  HCH3   0   0.264   3.2972  -4.3261   0.9578
 TGQ  H1   H  HNR6   0   0.428   5.9858   1.7833  -2.1476
 TGQ  H2   H  HNR6   0   0.399   6.7473  -0.3494  -1.6366

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
 TGQ  N8   C7   single    1.451  0.020  1.451
 TGQ  N8   C8A  single    1.363  0.020  1.363
 TGQ  C7   C6   single    1.526  0.020  1.526
 TGQ  C6   C9   single    1.537  0.020  1.537
 TGQ  C6   N5   single    1.450  0.020  1.450
 TGQ  N1   C8A  single    1.372  0.020  1.372
 TGQ  N1   C2   single    1.355  0.020  1.355
 TGQ  C8A  C4A  double    1.361  0.020  1.361
 TGQ  C9   N10  single    1.446  0.020  1.446
 TGQ  C2   NA2  single    1.350  0.020  1.350
 TGQ  C2   N3   double    1.301  0.020  1.301
 TGQ  C4A  N5   single    1.406  0.020  1.406
 TGQ  C4A  C06  single    1.441  0.020  1.441
 TGQ  CBG  N10  single    1.445  0.020  1.445
 TGQ  N10  C15  single    1.364  0.020  1.364
 TGQ  N3   C06  single    1.372  0.020  1.372
 TGQ  C06  O4   double    1.234  0.020  1.234
 TGQ  C15  C16  aromatic  1.410  0.020  1.410
 TGQ  C15  C14  aromatic  1.410  0.020  1.410
 TGQ  C16  C17  aromatic  1.381  0.020  1.381
 TGQ  C17  C12  aromatic  1.394  0.020  1.394
 TGQ  C14  C13  aromatic  1.378  0.020  1.378
 TGQ  C13  C12  aromatic  1.396  0.020  1.396
 TGQ  C12  C    single    1.489  0.020  1.489
 TGQ  C    O    double    1.229  0.020  1.229
 TGQ  C    N    single    1.341  0.020  1.341
 TGQ  N    CA   single    1.444  0.020  1.444
 TGQ  CA   CB   single    1.530  0.020  1.530
 TGQ  CA   CT   single    1.549  0.020  1.549
 TGQ  CB   CG   single    1.521  0.020  1.521
 TGQ  O1   CT   deloc     1.243  0.020  1.243
 TGQ  CT   O2   deloc     1.248  0.020  1.248
 TGQ  CG   CD   single    1.538  0.020  1.538
 TGQ  CD   OE2  deloc     1.247  0.020  1.247
 TGQ  CD   OE1  deloc     1.250  0.020  1.250
 TGQ  C7   H3   single    0.970  0.020  1.090
 TGQ  C7   H4   single    0.970  0.020  1.090
 TGQ  C6   H5   single    0.970  0.020  1.090
 TGQ  N5   H6   single    0.890  0.020  1.040
 TGQ  C9   H8   single    0.970  0.020  1.090
 TGQ  C9   H9   single    0.970  0.020  1.090
 TGQ  C14  H10  single    0.930  0.020  1.080
 TGQ  C13  H11  single    0.930  0.020  1.080
 TGQ  C17  H12  single    0.930  0.020  1.080
 TGQ  C16  H13  single    0.930  0.020  1.080
 TGQ  N    H14  single    0.860  0.020  1.020
 TGQ  CA   H15  single    0.970  0.020  1.090
 TGQ  CB   H17  single    0.970  0.020  1.090
 TGQ  CB   H18  single    0.970  0.020  1.090
 TGQ  CG   H19  single    0.970  0.020  1.090
 TGQ  CG   H20  single    0.970  0.020  1.090
 TGQ  NA2  H22  single    0.890  0.020  1.040
 TGQ  NA2  H23  single    0.890  0.020  1.040
 TGQ  CBG  H24  single    0.970  0.020  1.090
 TGQ  CBG  H25  single    0.970  0.020  1.090
 TGQ  CBG  H26  single    0.970  0.020  1.090
 TGQ  N1   H1   single    0.860  0.020  1.020
 TGQ  N8   H2   single    0.890  0.020  1.040

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
 TGQ  C06  N3   C2   120.28  3.000
 TGQ  NA2  C2   N1   116.75  3.000
 TGQ  NA2  C2   N3   120.25  3.000
 TGQ  N1   C2   N3   122.96  3.000
 TGQ  H1   N1   C8A  119.49  3.000
 TGQ  H1   N1   C2   120.27  3.000
 TGQ  C8A  N1   C2   120.24  3.000
 TGQ  N8   C8A  C4A  122.72  3.000
 TGQ  C4A  C8A  N1   119.01  3.000
 TGQ  N8   C8A  N1   118.23  3.000
 TGQ  N5   C4A  C06  120.18  3.000
 TGQ  C06  C4A  C8A  119.21  3.000
 TGQ  N5   C4A  C8A  120.60  3.000
 TGQ  O4   C06  C4A  121.11  3.000
 TGQ  O4   C06  N3   120.60  3.000
 TGQ  C4A  C06  N3   118.29  3.000
 TGQ  H2   N8   C7   115.81  3.000
 TGQ  H2   N8   C8A  117.36  3.000
 TGQ  C7   N8   C8A  116.16  3.000
 TGQ  H4   C7   H3   107.59  3.000
 TGQ  H4   C7   C6   109.17  3.000
 TGQ  H3   C7   C6   110.14  3.000
 TGQ  H4   C7   N8   111.78  3.000
 TGQ  H3   C7   N8   108.60  3.000
 TGQ  C6   C7   N8   109.54  3.000
 TGQ  H5   C6   C9   108.07  3.000
 TGQ  H5   C6   N5   107.82  3.000
 TGQ  C9   C6   N5   114.23  3.000
 TGQ  H5   C6   C7   107.07  3.000
 TGQ  N5   C6   C7   108.36  3.000
 TGQ  C9   C6   C7   111.01  3.000
 TGQ  H6   N5   C6   113.08  3.000
 TGQ  H6   N5   C4A  111.32  3.000
 TGQ  C6   N5   C4A  114.35  3.000
 TGQ  H9   C9   H8   105.93  3.000
 TGQ  H9   C9   N10  108.41  3.000
 TGQ  H8   C9   N10  110.34  3.000
 TGQ  H9   C9   C6   108.73  3.000
 TGQ  H8   C9   C6   110.80  3.000
 TGQ  N10  C9   C6   112.38  3.000
 TGQ  CBG  N10  C15  119.82  3.000
 TGQ  C15  N10  C9   123.63  3.000
 TGQ  CBG  N10  C9   116.41  3.000
 TGQ  C16  C15  C14  116.51  3.000
 TGQ  C14  C15  N10  122.92  3.000
 TGQ  C16  C15  N10  120.57  3.000
 TGQ  H10  C14  C13  117.90  3.000
 TGQ  H10  C14  C15  120.92  3.000
 TGQ  C13  C14  C15  121.18  3.000
 TGQ  H11  C13  C12  119.31  3.000
 TGQ  H11  C13  C14  118.43  3.000
 TGQ  C12  C13  C14  122.26  3.000
 TGQ  C    C12  C17  124.73  3.000
 TGQ  C    C12  C13  118.58  3.000
 TGQ  C17  C12  C13  116.69  3.000
 TGQ  H12  C17  C16  116.48  3.000
 TGQ  H12  C17  C12  121.53  3.000
 TGQ  C16  C17  C12  121.99  3.000
 TGQ  H13  C16  C17  117.94  3.000
 TGQ  H13  C16  C15  120.72  3.000
 TGQ  C17  C16  C15  121.34  3.000
 TGQ  O    C    N    121.88  3.000
 TGQ  N    C    C12  117.18  3.000
 TGQ  O    C    C12  120.88  3.000
 TGQ  H14  N    CA   116.83  3.000
 TGQ  H14  N    C    119.11  3.000
 TGQ  CA   N    C    122.62  3.000
 TGQ  H15  CA   CB   108.17  3.000
 TGQ  H15  CA   CT   107.88  3.000
 TGQ  CB   CA   CT   110.26  3.000
 TGQ  H15  CA   N    108.20  3.000
 TGQ  CT   CA   N    112.90  3.000
 TGQ  CB   CA   N    109.29  3.000
 TGQ  O2   CT   O1   127.12  3.000
 TGQ  O2   CT   CA   114.95  3.000
 TGQ  O1   CT   CA   117.90  3.000
 TGQ  H18  CB   H17  106.17  3.000
 TGQ  H18  CB   CG   109.74  3.000
 TGQ  H17  CB   CG   110.15  3.000
 TGQ  H18  CB   CA   107.67  3.000
 TGQ  H17  CB   CA   109.28  3.000
 TGQ  CG   CB   CA   113.53  3.000
 TGQ  H20  CG   H19  104.84  3.000
 TGQ  H20  CG   CD   107.37  3.000
 TGQ  H19  CG   CD   108.81  3.000
 TGQ  H20  CG   CB   110.09  3.000
 TGQ  H19  CG   CB   109.53  3.000
 TGQ  CD   CG   CB   115.64  3.000
 TGQ  OE2  CD   OE1  126.16  3.000
 TGQ  OE1  CD   CG   115.94  3.000
 TGQ  OE2  CD   CG   117.89  3.000
 TGQ  H23  NA2  H22  115.27  3.000
 TGQ  H23  NA2  C2   119.99  3.000
 TGQ  H22  NA2  C2   116.08  3.000
 TGQ  H26  CBG  H25  107.63  3.000
 TGQ  H26  CBG  H24  107.37  3.000
 TGQ  H25  CBG  H24  108.10  3.000
 TGQ  H26  CBG  N10  109.19  3.000
 TGQ  H25  CBG  N10  112.28  3.000
 TGQ  H24  CBG  N10  112.07  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
 TGQ  CONST_01  C12  C17  C16  C15     0.00   0.0  0
 TGQ  CONST_02  C12  C13  C14  C15     0.00   0.0  0
 TGQ  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 TGQ  CONST_04  C17  C12  C13  C14     0.00   0.0  0
 TGQ  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 TGQ  CONST_06  C16  C17  C12  C13     0.00   0.0  0
 TGQ  CONST_07  C8A  N1   C2   N3      0.00   0.0  0
 TGQ  CONST_08  N8   C8A  N1   C2    180.00   0.0  0
 TGQ  CONST_09  C4A  C8A  N1   C2      0.00   0.0  0
 TGQ  CONST_10  C7   N8   C8A  N1    180.00   0.0  0
 TGQ  CONST_11  C06  N3   C2   N1      0.00   0.0  0
 TGQ  CONST_13  C17  C16  C15  N10   180.00   0.0  0
 TGQ  CONST_14  C13  C14  C15  N10   180.00   0.0  0
 TGQ  CONST_15  C    C12  C13  C14   180.00   0.0  0
 TGQ  CONST_16  C    C12  C17  C16   180.00   0.0  0
 TGQ  CONST_17  NA2  C2   N1   C8A   180.00   0.0  0
 TGQ  CONST_18  NA2  C2   N3   C06   180.00   0.0  0
 TGQ  CONST_19  H12  C17  C16  C15   180.00   0.0  0
 TGQ  CONST_20  H11  C13  C14  C15   180.00   0.0  0
 TGQ  CONST_21  H13  C16  C15  C14   180.00   0.0  0
 TGQ  CONST_22  H10  C14  C13  C12   180.00   0.0  0
 TGQ  CONST_23  H1   N1   C2   N3    180.00   0.0  0
 TGQ  CONST_25  C16  C15  N10  C9    180.00   0.0  0
 TGQ  CONST_26  C14  C15  N10  C9      0.00   0.0  0
 TGQ  CONST_27  CBG  N10  C15  C14   180.00   0.0  0
 TGQ  CONST_28  CBG  N10  C15  C16     0.00   0.0  0
 TGQ  CONST_29  H22  NA2  C2   N3      0.00   0.0  0
 TGQ  CONST_31  CA   N    C    C12   180.00   0.0  0
 TGQ  CONST_32  H14  N    C    C12     0.00   0.0  0
 TGQ  CONST_33  O    C    N    CA      0.00   0.0  0
 TGQ  Var_01    C6   C7   N8   C8A    42.62  30.0  1
 TGQ  Var_02    C6   N5   C4A  C8A   -22.95  30.0  1
 TGQ  Var_03    C15  N10  C9   C6    105.34  30.0  3
 TGQ  Var_04    O    C    C12  C13    -8.98  30.0  2
 TGQ  Var_05    H24  CBG  N10  C15   -57.77  30.0  3
 TGQ  Var_06    CD   CG   CB   CA   -179.57  30.0  3
 TGQ  Var_07    OE2  CD   CG   CB    -12.91  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
 TGQ  chir_01  C6  C7  C9  N5  positiv
 TGQ  chir_02  CA  N   CB  CT  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
 TGQ  plan-1  N10  0.020
 TGQ  plan-1  C15  0.020
 TGQ  plan-1  C14  0.020
 TGQ  plan-1  C13  0.020
 TGQ  plan-1  C12  0.020
 TGQ  plan-1  C17  0.020
 TGQ  plan-1  C16  0.020
 TGQ  plan-1  C    0.020
 TGQ  plan-1  H10  0.020
 TGQ  plan-1  H11  0.020
 TGQ  plan-1  H12  0.020
 TGQ  plan-1  H13  0.020
 TGQ  plan-2  C4A  0.020
 TGQ  plan-2  C6   0.020
 TGQ  plan-2  N5   0.020
 TGQ  plan-2  H6   0.020
 TGQ  plan-3  CA   0.020
 TGQ  plan-3  CT   0.020
 TGQ  plan-3  O1   0.020
 TGQ  plan-3  O2   0.020
 TGQ  plan-4  CG   0.020
 TGQ  plan-4  CD   0.020
 TGQ  plan-4  OE1  0.020
 TGQ  plan-4  OE2  0.020
 TGQ  plan-5  C12  0.020
 TGQ  plan-5  C    0.020
 TGQ  plan-5  N    0.020
 TGQ  plan-5  CA   0.020
 TGQ  plan-5  O    0.020
 TGQ  plan-5  H14  0.020
 TGQ  plan-6  C9   0.020
 TGQ  plan-6  N10  0.020
 TGQ  plan-6  C15  0.020
 TGQ  plan-6  CBG  0.020
 TGQ  plan-7  N3   0.020
 TGQ  plan-7  C2   0.020
 TGQ  plan-7  N1   0.020
 TGQ  plan-7  C8A  0.020
 TGQ  plan-7  C4A  0.020
 TGQ  plan-7  C06  0.020
 TGQ  plan-7  N8   0.020
 TGQ  plan-7  C7   0.020
 TGQ  plan-7  N5   0.020
 TGQ  plan-7  O4   0.020
 TGQ  plan-7  NA2  0.020
 TGQ  plan-7  H22  0.020
 TGQ  plan-7  H23  0.020
 TGQ  plan-7  H1   0.020
 TGQ  plan-7  H2   0.020

