# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 07:06:31 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N[C@H](CN2)C=O)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
 ZZZ  ZZZ  (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde  ligand  23  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZZZ
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
 ZZZ  C7    C  CH2   0  -0.303  -2.1503   1.2510  -0.9448
 ZZZ  N8    N  NH1   0  -0.654  -0.9170   1.6984  -0.3501
 ZZZ  C9    C  CR6   0   0.492   0.1226   0.8353  -0.2444
 ZZZ  N1    N  N     0  -0.526   1.3139   1.3898   0.0835
 ZZZ  C2    C  CR6   0   0.670   2.3349   0.5866   0.1926
 ZZZ  N2    N  NH2   0  -0.829   3.5595   1.0842   0.4497
 ZZZ  C10   C  CR6   0  -0.036  -0.0809  -0.5241  -0.4121
 ZZZ  C4    C  CR6   0   0.484   1.0243  -1.4006  -0.2708
 ZZZ  N3    N  NR16  0  -0.711   2.2279  -0.7499   0.0109
 ZZZ  O4    O  OC    0  -0.511   1.0146  -2.6231  -0.3938
 ZZZ  N5    N  NH1   0  -0.644  -1.3631  -1.0745  -0.6546
 ZZZ  C6    C  CH1   0  -0.280  -2.4364  -0.1531  -0.3946
 ZZZ  C6A   C  C1    0   0.200  -2.7220  -0.0270   1.0826
 ZZZ  O6A   O  O     0  -0.362  -2.1863  -0.6665   1.9478
 ZZZ  H7C1  H  HCH2  0   0.257  -2.0953   1.1978  -2.0371
 ZZZ  H7C2  H  HCH2  0   0.263  -2.9464   1.9514  -0.6902
 ZZZ  H8    H  HNH1  0   0.392  -0.6951   2.6807  -0.3668
 ZZZ  H2N1  H  HNH2  0   0.406   3.6042   2.0407   0.7582
 ZZZ  H2N2  H  HNH2  0   0.408   4.2841   0.4803   0.8000
 ZZZ  H3    H  HNR6  0   0.416   3.0483  -1.3352   0.0953
 ZZZ  H5    H  HNH1  0   0.369  -1.4406  -1.4634  -1.5850
 ZZZ  H6    H  HCH1  0   0.305  -3.3547  -0.5246  -0.8610
 ZZZ  H6A   H  H     0   0.194  -3.4936   0.7284   1.3223

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
 ZZZ  C7   N8    single    1.440  0.020  1.440
 ZZZ  C7   C6    single    1.535  0.020  1.535
 ZZZ  C7   H7C1  single    0.970  0.020  1.090
 ZZZ  C7   H7C2  single    0.970  0.020  1.090
 ZZZ  N8   C9    single    1.355  0.020  1.355
 ZZZ  N8   H8    single    0.890  0.020  1.040
 ZZZ  C9   N1    aromatic  1.354  0.020  1.354
 ZZZ  C9   C10   aromatic  1.385  0.020  1.385
 ZZZ  N1   C2    aromatic  1.304  0.020  1.304
 ZZZ  C2   N2    single    1.347  0.020  1.347
 ZZZ  C2   N3    aromatic  1.353  0.020  1.353
 ZZZ  N2   H2N1  single    0.890  0.020  1.040
 ZZZ  N2   H2N2  single    0.890  0.020  1.040
 ZZZ  C10  C4    aromatic  1.418  0.020  1.418
 ZZZ  C10  N5    single    1.416  0.020  1.416
 ZZZ  C4   N3    aromatic  1.397  0.020  1.397
 ZZZ  C4   O4    double    1.229  0.020  1.229
 ZZZ  N3   H3    single    0.860  0.020  1.020
 ZZZ  N5   C6    single    1.438  0.020  1.438
 ZZZ  N5   H5    single    0.890  0.020  1.040
 ZZZ  C6   C6A   single    1.510  0.020  1.510
 ZZZ  C6   H6    single    0.970  0.020  1.090
 ZZZ  C6A  O6A   double    1.202  0.020  1.202
 ZZZ  C6A  H6A   single    0.930  0.020  1.080

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
 ZZZ  H7C2  C7   H7C1  107.51  3.000
 ZZZ  H7C2  C7   C6    111.58  3.000
 ZZZ  H7C1  C7   C6    108.81  3.000
 ZZZ  H7C2  C7   N8    109.22  3.000
 ZZZ  H7C1  C7   N8    112.58  3.000
 ZZZ  C6    C7   N8    107.20  3.000
 ZZZ  H8    N8   C9    116.96  3.000
 ZZZ  H8    N8   C7    119.00  3.000
 ZZZ  C9    N8   C7    119.42  3.000
 ZZZ  C10   C9   N1    124.09  3.000
 ZZZ  C10   C9   N8    120.20  3.000
 ZZZ  N1    C9   N8    115.65  3.000
 ZZZ  C2    N1   C9    117.19  3.000
 ZZZ  N3    C2   N2    117.55  3.000
 ZZZ  N3    C2   N1    122.38  3.000
 ZZZ  N2    C2   N1    120.04  3.000
 ZZZ  H2N2  N2   H2N1  115.59  3.000
 ZZZ  H2N2  N2   C2    119.97  3.000
 ZZZ  H2N1  N2   C2    116.76  3.000
 ZZZ  N5    C10  C4    118.85  3.000
 ZZZ  N5    C10  C9    122.37  3.000
 ZZZ  C4    C10  C9    118.71  3.000
 ZZZ  O4    C4   N3    119.37  3.000
 ZZZ  O4    C4   C10   126.80  3.000
 ZZZ  N3    C4   C10   113.81  3.000
 ZZZ  H3    N3   C4    116.50  3.000
 ZZZ  H3    N3   C2    119.76  3.000
 ZZZ  C4    N3   C2    123.73  3.000
 ZZZ  H5    N5   C6    110.82  3.000
 ZZZ  H5    N5   C10   112.11  3.000
 ZZZ  C6    N5   C10   113.31  3.000
 ZZZ  H6    C6   C6A   106.65  3.000
 ZZZ  H6    C6   N5    109.36  3.000
 ZZZ  C6A   C6   N5    111.81  3.000
 ZZZ  H6    C6   C7    108.30  3.000
 ZZZ  C6A   C6   C7    108.03  3.000
 ZZZ  N5    C6   C7    112.47  3.000
 ZZZ  H6A   C6A  O6A   121.22  3.000
 ZZZ  H6A   C6A  C6    113.64  3.000
 ZZZ  O6A   C6A  C6    125.14  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
 ZZZ  CONST_01  N3    C2   N1   C9    0.00   0.0  0
 ZZZ  CONST_02  N3    C4   C10  C9    0.00   0.0  0
 ZZZ  CONST_03  C4    C10  C9   N1    0.00   0.0  0
 ZZZ  CONST_04  C4    N3   C2   N1    0.00   0.0  0
 ZZZ  CONST_05  C10   C9   N1   C2    0.00   0.0  0
 ZZZ  CONST_06  C10   C4   N3   C2    0.00   0.0  0
 ZZZ  CONST_07  N2    C2   N1   C9  180.00   0.0  0
 ZZZ  CONST_08  O4    C4   C10  C9  180.00   0.0  0
 ZZZ  CONST_09  O4    C4   N3   C2  180.00   0.0  0
 ZZZ  CONST_10  C4    N3   C2   N2  180.00   0.0  0
 ZZZ  CONST_11  N5    C10  C4   O4    0.00   0.0  0
 ZZZ  CONST_12  H3    N3   C2   N1  180.00   0.0  0
 ZZZ  CONST_13  H2N1  N2   C2   N1    0.00   0.0  0
 ZZZ  Var_01    N1    C9   N8   C7  167.86  30.0  1
 ZZZ  Var_02    C6    C7   N8   C9   42.57  30.0  1
 ZZZ  Var_03    C6    N5   C10  C9  -13.91  30.0  1

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
 ZZZ  chir_01  C6  C7  N5  C6A  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
 ZZZ  plan-1  C2    0.020
 ZZZ  plan-1  N2    0.020
 ZZZ  plan-1  H2N1  0.020
 ZZZ  plan-1  H2N2  0.020
 ZZZ  plan-2  N8    0.020
 ZZZ  plan-2  C9    0.020
 ZZZ  plan-2  N1    0.020
 ZZZ  plan-2  C2    0.020
 ZZZ  plan-2  N2    0.020
 ZZZ  plan-2  C10   0.020
 ZZZ  plan-2  C4    0.020
 ZZZ  plan-2  N3    0.020
 ZZZ  plan-2  O4    0.020
 ZZZ  plan-2  N5    0.020
 ZZZ  plan-2  H3    0.020
 ZZZ  plan-3  C6    0.020
 ZZZ  plan-3  C6A   0.020
 ZZZ  plan-3  O6A   0.020
 ZZZ  plan-3  H6A   0.020

