# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 14:12:07 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(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
 19J  19J  '2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid'  peptide  33  23  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_19J
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
 19J  C1   C  CR6    0   0.697  -4.4299   2.0663  -0.0003
 19J  N1   N  NH2    0  -0.812  -4.6384   3.3763   0.0536
 19J  O1   O  O      0  -0.459  -6.2188  -0.8681  -0.2310
 19J  C2   C  CR6    0   0.437  -5.2808  -0.0942  -0.1437
 19J  N2   N  N      0  -0.524  -5.4528   1.2503  -0.0873
 19J  C3   C  CR66   0  -0.026  -3.8836  -0.5990  -0.0894
 19J  N3   N  NR16   0  -0.735  -3.1336   1.6521   0.0333
 19J  O2   O  O      0  -0.476   0.3542  -3.0138   0.0837
 19J  C4   C  CR66   0   0.551  -2.8360   0.3224  -0.0052
 19J  N4   N  N      0  -0.427  -1.5713  -0.0516   0.0391
 19J  C5   C  CR6    0   0.102  -1.3350  -1.3517   0.0092
 19J  N5   N  N      0  -0.348  -3.6328  -1.8966  -0.1201
 19J  C6   C  CR16   0  -0.098  -2.3706  -2.2834  -0.0686
 19J  C7   C  C      0   0.552   0.0911  -1.8198   0.0639
 19J  N6   N  NH1    0  -0.651   0.9971  -0.8456   0.0851
 19J  C8   C  CH2    0  -0.376   2.4067  -1.1072   0.1388
 19J  C9   C  C      0   0.521   3.1733   0.2023   0.0179
 19J  O3   O  O      0  -0.503   2.5961   1.2821  -0.0360
 19J  N7   N  NH1    0  -0.630   4.4939   0.0587  -0.0121
 19J  C10  C  CH2    0  -0.412   5.4318   1.1503  -0.0788
 19J  C11  C  C      0   0.401   6.8824   0.6249  -0.0396
 19J  O5   O  O      0  -0.599   7.0364  -0.6093   0.0331
 19J  O4   O  OC    -1  -0.607   7.7629   1.5000  -0.0844
 19J  H1   H  HNH2   0   0.422  -5.5841   3.7184   0.0575
 19J  H2   H  HNH2   0   0.424  -3.8943   4.0420   0.1734
 19J  H11  H  HNR6   0   0.435  -2.3726   2.3156   0.0909
 19J  H10  H  HCR6   0   0.288  -2.1675  -3.3451  -0.0905
 19J  H9   H  HNH1   0   0.408   0.6957   0.1197   0.0681
 19J  H7   H  HCH2   0   0.282   2.6834  -1.5926   1.0799
 19J  H8   H  HCH2   0   0.281   2.7077  -1.7853  -0.6642
 19J  H6   H  HNH1   0   0.393   4.9186  -0.8578   0.0442
 19J  H4   H  HCH2   0   0.244   5.2903   1.7317  -0.9951
 19J  H5   H  HCH2   0   0.244   5.2829   1.8427   0.7551

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
 19J  O5   C11  deloc     1.246  0.020  1.246
 19J  O4   C11  deloc     1.242  0.020  1.242
 19J  C11  C10  single    1.543  0.020  1.543
 19J  C10  N7   single    1.441  0.020  1.441
 19J  N7   C9   single    1.329  0.020  1.329
 19J  O3   C9   double    1.226  0.020  1.226
 19J  C9   C8   single    1.522  0.020  1.522
 19J  C8   N6   single    1.435  0.020  1.435
 19J  N6   C7   single    1.331  0.020  1.331
 19J  C6   N5   aromatic  1.321  0.020  1.321
 19J  C6   C5   aromatic  1.395  0.020  1.395
 19J  N5   C3   aromatic  1.322  0.020  1.322
 19J  O1   C2   double    1.219  0.020  1.219
 19J  C7   C5   single    1.502  0.020  1.502
 19J  C7   O2   double    1.223  0.020  1.223
 19J  C5   N4   aromatic  1.322  0.020  1.322
 19J  C3   C2   single    1.487  0.020  1.487
 19J  C3   C4   aromatic  1.398  0.020  1.398
 19J  C2   N2   single    1.357  0.020  1.357
 19J  N4   C4   aromatic  1.320  0.020  1.320
 19J  C4   N3   single    1.363  0.020  1.363
 19J  N2   C1   double    1.311  0.020  1.311
 19J  N3   C1   single    1.361  0.020  1.361
 19J  C1   N1   single    1.328  0.020  1.328
 19J  N1   H1   single    0.860  0.020  1.020
 19J  N1   H2   single    0.860  0.020  1.020
 19J  C10  H4   single    0.970  0.020  1.090
 19J  C10  H5   single    0.970  0.020  1.090
 19J  N7   H6   single    0.860  0.020  1.020
 19J  C8   H7   single    0.970  0.020  1.090
 19J  C8   H8   single    0.970  0.020  1.090
 19J  N6   H9   single    0.860  0.020  1.020
 19J  C6   H10  single    0.930  0.020  1.080
 19J  N3   H11  single    0.860  0.020  1.020

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
 19J  N3   C1   N2   123.71  3.000
 19J  N3   C1   N1   116.67  3.000
 19J  N2   C1   N1   119.62  3.000
 19J  H2   N1   H1   118.05  3.000
 19J  H2   N1   C1   122.81  3.000
 19J  H1   N1   C1   118.91  3.000
 19J  C3   C2   N2   117.01  3.000
 19J  N2   C2   O1   122.31  3.000
 19J  C3   C2   O1   120.68  3.000
 19J  C2   N2   C1   121.37  3.000
 19J  N5   C3   C4   120.42  3.000
 19J  C4   C3   C2   118.87  3.000
 19J  N5   C3   C2   120.72  3.000
 19J  H11  N3   C4   118.51  3.000
 19J  H11  N3   C1   121.22  3.000
 19J  C4   N3   C1   120.27  3.000
 19J  N4   C4   N3   119.00  3.000
 19J  N3   C4   C3   118.76  3.000
 19J  N4   C4   C3   122.24  3.000
 19J  C5   N4   C4   116.71  3.000
 19J  C7   C5   C6   119.91  3.000
 19J  C7   C5   N4   118.39  3.000
 19J  C6   C5   N4   121.70  3.000
 19J  C6   N5   C3   117.88  3.000
 19J  H10  C6   N5   117.78  3.000
 19J  H10  C6   C5   121.16  3.000
 19J  N5   C6   C5   121.05  3.000
 19J  N6   C7   C5   114.76  3.000
 19J  C5   C7   O2   120.61  3.000
 19J  N6   C7   O2   124.63  3.000
 19J  H9   N6   C8   117.87  3.000
 19J  H9   N6   C7   119.71  3.000
 19J  C8   N6   C7   122.42  3.000
 19J  H8   C8   H7   106.67  3.000
 19J  H8   C8   C9   109.67  3.000
 19J  H7   C8   C9   108.82  3.000
 19J  H8   C8   N6   110.86  3.000
 19J  H7   C8   N6   111.19  3.000
 19J  C9   C8   N6   109.57  3.000
 19J  N7   C9   O3   124.22  3.000
 19J  O3   C9   C8   121.62  3.000
 19J  N7   C9   C8   114.16  3.000
 19J  H6   N7   C10  114.56  3.000
 19J  H6   N7   C9   120.92  3.000
 19J  C10  N7   C9   124.48  3.000
 19J  H5   C10  H4   106.52  3.000
 19J  H5   C10  C11  108.90  3.000
 19J  H4   C10  C11  108.88  3.000
 19J  H5   C10  N7   110.83  3.000
 19J  H4   C10  N7   110.93  3.000
 19J  C11  C10  N7   110.66  3.000
 19J  O4   C11  O5   127.75  3.000
 19J  O4   C11  C10  115.19  3.000
 19J  O5   C11  C10  117.06  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
 19J  CONST_01  C5   C6   N5   C3     0.00   0.0  0
 19J  CONST_02  C5   N4   C4   C3     0.00   0.0  0
 19J  CONST_03  C6   N5   C3   C4     0.00   0.0  0
 19J  CONST_04  C6   C5   N4   C4     0.00   0.0  0
 19J  CONST_05  N5   C6   C5   N4     0.00   0.0  0
 19J  CONST_06  N5   C3   C4   N4     0.00   0.0  0
 19J  CONST_07  N3   C1   N2   C2     0.00   0.0  0
 19J  CONST_08  C4   N3   C1   N2     0.00   0.0  0
 19J  CONST_09  C7   C5   N4   C4   180.00   0.0  0
 19J  CONST_10  C7   C5   C6   N5   180.00   0.0  0
 19J  CONST_11  C2   N2   C1   N1   180.00   0.0  0
 19J  CONST_12  C4   N3   C1   N1   180.00   0.0  0
 19J  CONST_13  H10  C6   N5   C3   180.00   0.0  0
 19J  CONST_14  H11  N3   C1   N2   180.00   0.0  0
 19J  CONST_15  H1   N1   C1   N2     0.00   0.0  0
 19J  CONST_16  H2   N1   C1   N2   180.00   0.0  0
 19J  CONST_17  C8   N6   C7   C5   180.00   0.0  0
 19J  CONST_18  H9   N6   C7   C5     0.00   0.0  0
 19J  CONST_19  C8   N6   C7   O2     0.00   0.0  0
 19J  CONST_20  C10  N7   C9   C8   180.00   0.0  0
 19J  CONST_21  C10  N7   C9   O3     0.00   0.0  0
 19J  CONST_22  H6   N7   C9   C8     0.00   0.0  0
 19J  Var_01    C6   C5   C7   O2    -2.34  30.0  2
 19J  Var_02    C9   C8   N6   C7   174.67  30.0  2
 19J  Var_03    N7   C9   C8   N6  -176.72  30.0  1
 19J  Var_04    C11  C10  N7   C9   177.69  30.0  2
 19J  Var_05    O5   C11  C10  N7     0.38  30.0  2

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
 19J  plan-1  C1   0.020
 19J  plan-1  N1   0.020
 19J  plan-1  O1   0.020
 19J  plan-1  C2   0.020
 19J  plan-1  N2   0.020
 19J  plan-1  C3   0.020
 19J  plan-1  N3   0.020
 19J  plan-1  C4   0.020
 19J  plan-1  N4   0.020
 19J  plan-1  C5   0.020
 19J  plan-1  N5   0.020
 19J  plan-1  C6   0.020
 19J  plan-1  C7   0.020
 19J  plan-1  H1   0.020
 19J  plan-1  H2   0.020
 19J  plan-1  H11  0.020
 19J  plan-1  H10  0.020
 19J  plan-2  O2   0.020
 19J  plan-2  C5   0.020
 19J  plan-2  C7   0.020
 19J  plan-2  N6   0.020
 19J  plan-2  C8   0.020
 19J  plan-2  H9   0.020
 19J  plan-3  C8   0.020
 19J  plan-3  C9   0.020
 19J  plan-3  O3   0.020
 19J  plan-3  N7   0.020
 19J  plan-3  C10  0.020
 19J  plan-3  H6   0.020
 19J  plan-4  C10  0.020
 19J  plan-4  C11  0.020
 19J  plan-4  O5   0.020
 19J  plan-4  O4   0.020

