# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 18:38:43 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-amino-4-(1-methylethyl)pteridine-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nc(N)nc2ncc(nc12)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
 P6C  P6C  '2-amino-4-(1-methylethyl)pteridine-6-carboxylic acid'  ligand  28  17  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P6C
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
 P6C  N17   N  NH2   0  -0.801  -1.8741   0.2522  -3.7746
 P6C  C16   C  CR6   0   0.557  -1.3246   0.1825  -2.5651
 P6C  N15   N  N     0  -0.476  -2.1186   0.0322  -1.5176
 P6C  C14   C  CR66  0   0.408  -1.5184  -0.0338  -0.3307
 P6C  C9    C  CR66  0   0.062  -0.1116   0.0499  -0.1935
 P6C  N10   N  N     0  -0.351   0.4859  -0.0142   0.9917
 P6C  C8    C  CR6   0   0.299   0.6479   0.2094  -1.4013
 P6C  N7    N  N     0  -0.451   0.0385   0.2755  -2.5436
 P6C  C5    C  CH1   0  -0.321   2.1486   0.2476  -1.3622
 P6C  C6    C  CH3   0  -0.654   2.6679  -1.1925  -1.4592
 P6C  C4    C  CH3   0  -0.646   2.7388   1.1239  -2.4588
 P6C  N13   N  N     0  -0.385  -2.2934  -0.1860   0.7640
 P6C  C12   C  CR16  0  -0.048  -1.6856  -0.2510   1.9178
 P6C  C11   C  CR6   0   0.024  -0.2813  -0.1638   2.0448
 P6C  C1    C  C     0   0.515   0.3372  -0.2404   3.3930
 P6C  O2    O  OH1   0  -0.579   1.6504  -0.1208   3.3632
 P6C  O3    O  O     0  -0.429  -0.3119  -0.3960   4.3992
 P6C  H171  H  HNH2  0   0.411  -2.8714   0.1962  -3.8886
 P6C  H172  H  HNH2  0   0.411  -1.2991   0.3708  -4.5902
 P6C  H5    H  HCH1  0   0.263   2.4469   0.6433  -0.3895
 P6C  H61   H  HCH3  0   0.240   2.2600  -1.8239  -0.6696
 P6C  H62   H  HCH3  0   0.230   2.4043  -1.6356  -2.4208
 P6C  H63   H  HCH3  0   0.243   3.7542  -1.2033  -1.3670
 P6C  H41   H  HCH3  0   0.234   2.3972   2.1560  -2.3753
 P6C  H42   H  HCH3  0   0.234   3.8262   1.1253  -2.3799
 P6C  H43   H  HCH3  0   0.227   2.4726   0.7592  -3.4500
 P6C  H12   H  HCR6  0   0.291  -2.3055  -0.3743   2.7980
 P6C  H2    H  HOH1  0   0.491   2.0038  -0.1773   4.2639

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
 P6C  N17  C16   single    1.330  0.020  1.330
 P6C  N17  H171  single    0.860  0.020  1.020
 P6C  N17  H172  single    0.860  0.020  1.020
 P6C  C16  N15   aromatic  1.323  0.020  1.323
 P6C  C16  N7    aromatic  1.366  0.020  1.366
 P6C  N15  C14   aromatic  1.332  0.020  1.332
 P6C  C14  C9    aromatic  1.416  0.020  1.416
 P6C  C14  N13   aromatic  1.350  0.020  1.350
 P6C  C9   N10   aromatic  1.329  0.020  1.329
 P6C  C9   C8    aromatic  1.436  0.020  1.436
 P6C  N10  C11   aromatic  1.312  0.020  1.312
 P6C  C8   N7    aromatic  1.296  0.020  1.296
 P6C  C8   C5    single    1.502  0.020  1.502
 P6C  C5   C6    single    1.534  0.020  1.534
 P6C  C5   C4    single    1.523  0.020  1.523
 P6C  C5   H5    single    0.970  0.020  1.090
 P6C  C6   H61   single    0.970  0.020  1.090
 P6C  C6   H62   single    0.970  0.020  1.090
 P6C  C6   H63   single    0.970  0.020  1.090
 P6C  C4   H41   single    0.970  0.020  1.090
 P6C  C4   H42   single    0.970  0.020  1.090
 P6C  C4   H43   single    0.970  0.020  1.090
 P6C  N13  C12   aromatic  1.306  0.020  1.306
 P6C  C12  C11   aromatic  1.413  0.020  1.413
 P6C  C12  H12   single    0.930  0.020  1.080
 P6C  C11  C1    single    1.485  0.020  1.485
 P6C  C1   O2    single    1.319  0.020  1.319
 P6C  C1   O3    double    1.207  0.020  1.207
 P6C  O2   H2    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
 P6C  H172  N17  H171  118.83  3.000
 P6C  H172  N17  C16   120.51  3.000
 P6C  H171  N17  C16   120.66  3.000
 P6C  N7    C16  N15   126.44  3.000
 P6C  N7    C16  N17   115.01  3.000
 P6C  N15   C16  N17   118.55  3.000
 P6C  C14   N15  C16   116.16  3.000
 P6C  N13   C14  C9    119.90  3.000
 P6C  N13   C14  N15   118.01  3.000
 P6C  C9    C14  N15   122.09  3.000
 P6C  C8    C9   N10   121.19  3.000
 P6C  C8    C9   C14   116.79  3.000
 P6C  N10   C9   C14   122.02  3.000
 P6C  C11   N10  C9    117.30  3.000
 P6C  C5    C8   N7    119.43  3.000
 P6C  C5    C8   C9    120.64  3.000
 P6C  N7    C8   C9    119.89  3.000
 P6C  C8    N7   C16   118.64  3.000
 P6C  H5    C5   C4    109.09  3.000
 P6C  H5    C5   C6    107.71  3.000
 P6C  C4    C5   C6    111.31  3.000
 P6C  H5    C5   C8    107.79  3.000
 P6C  C4    C5   C8    112.53  3.000
 P6C  C6    C5   C8    108.23  3.000
 P6C  H63   C6   H62   108.13  3.000
 P6C  H63   C6   H61   107.80  3.000
 P6C  H62   C6   H61   108.22  3.000
 P6C  H63   C6   C5    109.96  3.000
 P6C  H62   C6   C5    110.81  3.000
 P6C  H61   C6   C5    111.79  3.000
 P6C  H43   C4   H42   108.06  3.000
 P6C  H43   C4   H41   108.06  3.000
 P6C  H42   C4   H41   107.80  3.000
 P6C  H43   C4   C5    111.59  3.000
 P6C  H42   C4   C5    109.59  3.000
 P6C  H41   C4   C5    111.60  3.000
 P6C  C12   N13  C14   117.07  3.000
 P6C  H12   C12  C11   120.17  3.000
 P6C  H12   C12  N13   117.21  3.000
 P6C  C11   C12  N13   122.62  3.000
 P6C  C1    C11  C12   119.49  3.000
 P6C  C1    C11  N10   119.42  3.000
 P6C  C12   C11  N10   121.09  3.000
 P6C  O3    C1   O2    124.46  3.000
 P6C  O3    C1   C11   122.63  3.000
 P6C  O2    C1   C11   112.92  3.000
 P6C  H2    O2   C1    109.68  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
 P6C  CONST_01  C9    C14  N15  C16    0.00   0.0  0
 P6C  CONST_02  N13   C14  N15  C16  180.00   0.0  0
 P6C  CONST_03  C9    C8   N7   C16    0.00   0.0  0
 P6C  CONST_04  C8    N7   C16  N15    0.00   0.0  0
 P6C  CONST_05  N10   C9   C14  N15  180.00   0.0  0
 P6C  CONST_06  C8    C9   C14  N15    0.00   0.0  0
 P6C  CONST_07  C12   N13  C14  N15  180.00   0.0  0
 P6C  CONST_08  N7    C16  N15  C14    0.00   0.0  0
 P6C  CONST_09  C11   N10  C9   C14    0.00   0.0  0
 P6C  CONST_10  N7    C8   C9   C14    0.00   0.0  0
 P6C  CONST_11  C11   C12  N13  C14    0.00   0.0  0
 P6C  CONST_12  C12   N13  C14  C9     0.00   0.0  0
 P6C  CONST_13  C12   C11  N10  C9     0.00   0.0  0
 P6C  CONST_14  N13   C14  C9   N10    0.00   0.0  0
 P6C  CONST_15  N7    C8   C9   N10  180.00   0.0  0
 P6C  CONST_16  N13   C12  C11  N10    0.00   0.0  0
 P6C  CONST_17  N13   C14  C9   C8   180.00   0.0  0
 P6C  CONST_18  C11   N10  C9   C8   180.00   0.0  0
 P6C  CONST_19  C14   N15  C16  N17  180.00   0.0  0
 P6C  CONST_20  C8    N7   C16  N17  180.00   0.0  0
 P6C  CONST_21  C5    C8   N7   C16  180.00   0.0  0
 P6C  CONST_22  C5    C8   C9   C14  180.00   0.0  0
 P6C  CONST_23  C1    C11  N10  C9   180.00   0.0  0
 P6C  CONST_24  C5    C8   C9   N10    0.00   0.0  0
 P6C  CONST_25  C1    C11  C12  N13  180.00   0.0  0
 P6C  CONST_26  H12   C12  N13  C14  180.00   0.0  0
 P6C  CONST_27  H171  N17  C16  N15    0.00   0.0  0
 P6C  CONST_28  H172  N17  C16  N15  180.00   0.0  0
 P6C  CONST_29  H2    O2   C1   C11  180.00   0.0  0
 P6C  Var_01    C6    C5   C8   C9    87.80  30.0  2
 P6C  Var_02    O2    C1   C11  N10    1.05  30.0  2
 P6C  Var_03    H61   C6   C5   C8   -56.57  30.0  3
 P6C  Var_04    H41   C4   C5   C8    60.10  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
 P6C  plan-1  N17   0.020
 P6C  plan-1  C16   0.020
 P6C  plan-1  N15   0.020
 P6C  plan-1  C14   0.020
 P6C  plan-1  C9    0.020
 P6C  plan-1  N10   0.020
 P6C  plan-1  C8    0.020
 P6C  plan-1  N7    0.020
 P6C  plan-1  C5    0.020
 P6C  plan-1  N13   0.020
 P6C  plan-1  C12   0.020
 P6C  plan-1  C11   0.020
 P6C  plan-1  C1    0.020
 P6C  plan-1  H12   0.020
 P6C  plan-2  N17   0.020
 P6C  plan-2  C16   0.020
 P6C  plan-2  H171  0.020
 P6C  plan-2  H172  0.020
 P6C  plan-3  C11   0.020
 P6C  plan-3  C1    0.020
 P6C  plan-3  O2    0.020
 P6C  plan-3  O3    0.020
 P6C  plan-3  H2    0.020

