# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:15:23 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  27  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.814  -1.8442  -0.2094  -3.7936
 P6C  C16   C  CR6    0   0.539  -1.2928  -0.1531  -2.5772
 P6C  N15   N  N      0  -0.480  -2.0848  -0.0135  -1.5309
 P6C  C14   C  CR66   0   0.385  -1.4821   0.0347  -0.3381
 P6C  C9    C  CR66   0   0.058  -0.0819  -0.0568  -0.1978
 P6C  N10   N  N      0  -0.361   0.5204  -0.0117   0.9965
 P6C  C8    C  CR6    0   0.286   0.6728  -0.1995  -1.4046
 P6C  N7    N  N      0  -0.457   0.0670  -0.2473  -2.5541
 P6C  C5    C  CH1    0  -0.316   2.1748  -0.2418  -1.3705
 P6C  C6    C  CH3    0  -0.646   2.7572  -1.1496  -2.4459
 P6C  C4    C  CH3    0  -0.653   2.7015   1.1914  -1.5081
 P6C  N13   N  N      0  -0.387  -2.2585   0.1771   0.7569
 P6C  C12   C  CR16   0  -0.077  -1.6446   0.2250   1.9098
 P6C  C11   C  CR6    0  -0.025  -0.2369   0.1289   2.0562
 P6C  C1    C  C      0   0.387   0.4044   0.1846   3.4397
 P6C  O2    O  OC    -1  -0.583   1.6356   0.0535   3.4876
 P6C  O3    O  O      0  -0.587  -0.3875   0.3576   4.3859
 P6C  H171  H  HNH2   0   0.404  -2.8408  -0.1519  -3.9067
 P6C  H172  H  HNH2   0   0.405  -1.2688  -0.3196  -4.6092
 P6C  H5    H  HCH1   0   0.258   2.4742  -0.6126  -0.3886
 P6C  H61   H  HCH3   0   0.232   2.4129  -2.1781  -2.3324
 P6C  H62   H  HCH3   0   0.225   2.4856  -0.8111  -3.4451
 P6C  H63   H  HCH3   0   0.232   3.8454  -1.1529  -2.3742
 P6C  H41   H  HCH3   0   0.238   2.2967   1.8460  -0.7357
 P6C  H42   H  HCH3   0   0.239   3.7882   1.2018  -1.4181
 P6C  H43   H  HCH3   0   0.227   2.4384   1.6099  -2.4811
 P6C  H12   H  HCR6   0   0.272  -2.2620   0.3414   2.7920

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    1.337  0.020  1.337
 P6C  N17  H171  single    0.860  0.020  1.020
 P6C  N17  H172  single    0.860  0.020  1.020
 P6C  C16  N15   aromatic  1.320  0.020  1.320
 P6C  C16  N7    aromatic  1.363  0.020  1.363
 P6C  N15  C14   aromatic  1.337  0.020  1.337
 P6C  C14  C9    aromatic  1.410  0.020  1.410
 P6C  C14  N13   aromatic  1.350  0.020  1.350
 P6C  C9   N10   aromatic  1.338  0.020  1.338
 P6C  C9   C8    aromatic  1.431  0.020  1.431
 P6C  N10  C11   aromatic  1.310  0.020  1.310
 P6C  C8   N7    aromatic  1.300  0.020  1.300
 P6C  C8   C5    single    1.503  0.020  1.503
 P6C  C5   C6    single    1.523  0.020  1.523
 P6C  C5   C4    single    1.533  0.020  1.533
 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  1.307  0.020  1.307
 P6C  C12  C11   aromatic  1.419  0.020  1.419
 P6C  C12  H12   single    0.930  0.020  1.080
 P6C  C11  C1    single    1.526  0.020  1.526
 P6C  C1   O2    deloc     1.239  0.020  1.239
 P6C  C1   O3    deloc     1.246  0.020  1.246

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  118.90  3.000
 P6C  H172  N17  C16   120.48  3.000
 P6C  H171  N17  C16   120.61  3.000
 P6C  N7    C16  N15   126.34  3.000
 P6C  N7    C16  N17   115.08  3.000
 P6C  N15   C16  N17   118.58  3.000
 P6C  C14   N15  C16   116.14  3.000
 P6C  N13   C14  C9    119.82  3.000
 P6C  N13   C14  N15   117.91  3.000
 P6C  C9    C14  N15   122.27  3.000
 P6C  C8    C9   N10   121.25  3.000
 P6C  C8    C9   C14   116.51  3.000
 P6C  N10   C9   C14   122.24  3.000
 P6C  C11   N10  C9    117.73  3.000
 P6C  C5    C8   N7    118.99  3.000
 P6C  C5    C8   C9    120.72  3.000
 P6C  N7    C8   C9    120.24  3.000
 P6C  C8    N7   C16   118.50  3.000
 P6C  H5    C5   C4    107.71  3.000
 P6C  H5    C5   C6    109.13  3.000
 P6C  C4    C5   C6    111.25  3.000
 P6C  H5    C5   C8    107.71  3.000
 P6C  C4    C5   C8    108.36  3.000
 P6C  C6    C5   C8    112.51  3.000
 P6C  H63   C6   H62   108.06  3.000
 P6C  H63   C6   H61   107.78  3.000
 P6C  H62   C6   H61   108.05  3.000
 P6C  H63   C6   C5    109.69  3.000
 P6C  H62   C6   C5    111.54  3.000
 P6C  H61   C6   C5    111.59  3.000
 P6C  H43   C4   H42   108.07  3.000
 P6C  H43   C4   H41   108.17  3.000
 P6C  H42   C4   H41   107.80  3.000
 P6C  H43   C4   C5    110.84  3.000
 P6C  H42   C4   C5    110.11  3.000
 P6C  H41   C4   C5    111.72  3.000
 P6C  C12   N13  C14   116.70  3.000
 P6C  H12   C12  C11   119.27  3.000
 P6C  H12   C12  N13   117.05  3.000
 P6C  C11   C12  N13   123.69  3.000
 P6C  C1    C11  C12   120.55  3.000
 P6C  C1    C11  N10   119.63  3.000
 P6C  C12   C11  N10   119.83  3.000
 P6C  O3    C1   O2    128.09  3.000
 P6C  O3    C1   C11   115.24  3.000
 P6C  O2    C1   C11   116.67  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  Var_01    C6    C5   C8   C9   146.38  30.0  2
 P6C  Var_02    O2    C1   C11  N10   -1.97  30.0  2
 P6C  Var_03    H61   C6   C5   C8   -60.16  30.0  3
 P6C  Var_04    H41   C4   C5   C8    56.37  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

