# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:02:09 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  34  23  .  2022-03-10  2022-11-17
;
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  -4.4112   2.0770   0.0059
 19J  N1   N  NH2   0  -0.812  -4.6161   3.3867   0.0737
 19J  O1   O  O     0  -0.458  -6.2084  -0.8475  -0.2757
 19J  C2   C  CR6   0   0.437  -5.2685  -0.0781  -0.1708
 19J  N2   N  N     0  -0.524  -5.4361   1.2660  -0.1001
 19J  C3   C  CR66  0  -0.026  -3.8736  -0.5886  -0.1114
 19J  N3   N  NR16  0  -0.735  -3.1164   1.6581   0.0475
 19J  O2   O  O     0  -0.474   0.3534  -3.0217   0.0640
 19J  C4   C  CR66  0   0.552  -2.8231   0.3279  -0.0062
 19J  N4   N  N     0  -0.428  -1.5604  -0.0520   0.0436
 19J  C5   C  CR6   0   0.102  -1.3294  -1.3527  -0.0027
 19J  N5   N  N     0  -0.348  -3.6276  -1.8864  -0.1582
 19J  C6   C  CR16  0  -0.098  -2.3674  -2.2790  -0.1021
 19J  C7   C  C     0   0.554   0.0940  -1.8273   0.0559
 19J  N6   N  NH1   0  -0.653   1.0050  -0.8572   0.0958
 19J  C8   C  CH2   0  -0.375   2.4112  -1.1341   0.1513
 19J  C9   C  C     0   0.536   3.1919   0.1634   0.0360
 19J  O3   O  O     0  -0.486   2.6432   1.2529  -0.0259
 19J  N7   N  NH1   0  -0.648   4.5185   0.0036   0.0177
 19J  C10  C  CH2   0  -0.370   5.4195   1.1195  -0.0637
 19J  C11  C  C     0   0.523   6.8463   0.6334  -0.0499
 19J  O5   O  O     0  -0.433   7.1711  -0.5241   0.0215
 19J  O4   O  OH1   0  -0.584   7.6918   1.6452  -0.1256
 19J  H1   H  HNH2  0   0.422  -5.5605   3.7325   0.0693
 19J  H2   H  HNH2  0   0.424  -3.8707   4.0485   0.2046
 19J  H11  H  HNR6  0   0.435  -2.3539   2.3186   0.1228
 19J  H10  H  HCR6  0   0.288  -2.1686  -3.3413  -0.1373
 19J  H9   H  HNH1  0   0.411   0.7067   0.1091   0.0854
 19J  H7   H  HCH2  0   0.288   2.6827  -1.6260   1.0908
 19J  H8   H  HCH2  0   0.287   2.7078  -1.8106  -0.6548
 19J  H6   H  HNH1  0   0.413   4.9155  -0.9226   0.0758
 19J  H4   H  HCH2  0   0.295   5.2581   1.6987  -0.9778
 19J  H5   H  HCH2  0   0.295   5.2784   1.8106   0.7726
 19J  H3   H  HOH1  0   0.491   8.6064   1.3239  -0.1176

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  double    1.204  0.020  1.204
 19J  O4   C11  single    1.321  0.020  1.321
 19J  C11  C10  single    1.507  0.020  1.507
 19J  C10  N7   single    1.437  0.020  1.437
 19J  N7   C9   single    1.336  0.020  1.336
 19J  O3   C9   double    1.221  0.020  1.221
 19J  C9   C8   single    1.519  0.020  1.519
 19J  C8   N6   single    1.434  0.020  1.434
 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    1.222  0.020  1.222
 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    1.356  0.020  1.356
 19J  N4   C4   aromatic  1.319  0.020  1.319
 19J  C4   N3   single    1.363  0.020  1.363
 19J  N2   C1   double    1.311  0.020  1.311
 19J  N3   C1   single    1.362  0.020  1.362
 19J  C1   N1   single    1.327  0.020  1.327
 19J  N1   H1   single    0.860  0.020  1.020
 19J  N1   H2   single    0.860  0.020  1.020
 19J  O4   H3   single    0.850  0.020  0.980
 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   123.74  3.000
 19J  N3   C1   N1   116.67  3.000
 19J  N2   C1   N1   119.59  3.000
 19J  H2   N1   H1   118.07  3.000
 19J  H2   N1   C1   122.80  3.000
 19J  H1   N1   C1   118.95  3.000
 19J  C3   C2   N2   117.01  3.000
 19J  N2   C2   O1   122.32  3.000
 19J  C3   C2   O1   120.67  3.000
 19J  C2   N2   C1   121.37  3.000
 19J  N5   C3   C4   120.43  3.000
 19J  C4   C3   C2   118.88  3.000
 19J  N5   C3   C2   120.69  3.000
 19J  H11  N3   C4   118.55  3.000
 19J  H11  N3   C1   121.21  3.000
 19J  C4   N3   C1   120.24  3.000
 19J  N4   C4   N3   119.03  3.000
 19J  N3   C4   C3   118.75  3.000
 19J  N4   C4   C3   122.22  3.000
 19J  C5   N4   C4   116.70  3.000
 19J  C7   C5   C6   119.89  3.000
 19J  C7   C5   N4   118.39  3.000
 19J  C6   C5   N4   121.73  3.000
 19J  C6   N5   C3   117.89  3.000
 19J  H10  C6   N5   117.78  3.000
 19J  H10  C6   C5   121.19  3.000
 19J  N5   C6   C5   121.03  3.000
 19J  N6   C7   C5   114.80  3.000
 19J  C5   C7   O2   120.69  3.000
 19J  N6   C7   O2   124.51  3.000
 19J  H9   N6   C8   118.30  3.000
 19J  H9   N6   C7   119.61  3.000
 19J  C8   N6   C7   122.09  3.000
 19J  H8   C8   H7   106.71  3.000
 19J  H8   C8   C9   109.46  3.000
 19J  H7   C8   C9   108.76  3.000
 19J  H8   C8   N6   110.91  3.000
 19J  H7   C8   N6   111.30  3.000
 19J  C9   C8   N6   109.64  3.000
 19J  N7   C9   O3   123.50  3.000
 19J  O3   C9   C8   122.35  3.000
 19J  N7   C9   C8   114.15  3.000
 19J  H6   N7   C10  117.99  3.000
 19J  H6   N7   C9   119.96  3.000
 19J  C10  N7   C9   122.04  3.000
 19J  H5   C10  H4   106.57  3.000
 19J  H5   C10  C11  108.59  3.000
 19J  H4   C10  C11  108.54  3.000
 19J  H5   C10  N7   111.50  3.000
 19J  H4   C10  N7   111.47  3.000
 19J  C11  C10  N7   110.04  3.000
 19J  O4   C11  O5   124.55  3.000
 19J  O4   C11  C10  111.00  3.000
 19J  O5   C11  C10  124.45  3.000
 19J  H3   O4   C11  110.47  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  CONST_23  H3   O4   C11  C10   180.00   0.0  0
 19J  Var_01    C6   C5   C7   O2     -2.54  30.0  2
 19J  Var_02    C9   C8   N6   C7    173.94  30.0  1
 19J  Var_03    N7   C9   C8   N6   -177.17  30.0  1
 19J  Var_04    C11  C10  N7   C9    179.36  30.0  1
 19J  Var_05    O5   C11  C10  N7     -0.11  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
 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
 19J  plan-4  H3   0.020

