# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:02:44 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 7-methoxy-6-methylpteridine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc2nc(N)nc(N)c2nc1C
#
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
 0XT  0XT  7-methoxy-6-methylpteridine-2,4-diamine  ligand  25  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0XT
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
 0XT  C5   C  CR6   0   0.129   1.7237   1.1295   0.0010
 0XT  C6   C  CR66  0   0.390  -0.3272  -0.6605  -0.0129
 0XT  C8   C  CH3   0  -0.725   2.8880   2.0636   0.0065
 0XT  C10  C  CR66  0  -0.009  -0.5170   0.7269   0.0003
 0XT  C11  C  CR6   0   0.542  -2.5578  -0.9890  -0.0181
 0XT  C12  C  CR6   0   0.477  -1.8744   1.1859   0.0084
 0XT  N4   N  N     0  -0.463   0.9322  -1.1506  -0.0169
 0XT  N14  N  NH2   0  -0.817  -3.6045  -1.8313  -0.0578
 0XT  N13  N  N     0  -0.508  -2.8704   0.3216  -0.0006
 0XT  N9   N  N     0  -0.510  -1.3447  -1.5285  -0.0212
 0XT  C2   C  CR6   0   0.477   1.9099  -0.2956  -0.0108
 0XT  O1   O  O2    0  -0.453   3.1664  -0.7083  -0.0147
 0XT  C3   C  CH3   0  -0.421   3.4153  -2.1106  -0.0260
 0XT  N7   N  N     0  -0.393   0.5084   1.5938   0.0070
 0XT  N15  N  NH2   0  -0.810  -2.1323   2.4907   0.0238
 0XT  H1   H  HCH3  0   0.254   3.5193   1.9239  -0.8727
 0XT  H2   H  HCH3  0   0.253   2.5334   3.0919   0.0143
 0XT  H3   H  HCH3  0   0.253   3.5217   1.9115   0.8818
 0XT  H4   H  HNH2  0   0.395  -3.4513  -2.8168   0.0609
 0XT  H5   H  HNH2  0   0.396  -4.5340  -1.4779   0.0833
 0XT  H6   H  HCH3  0   0.253   4.4960  -2.2186  -0.0370
 0XT  H7   H  HCH3  0   0.237   3.0094  -2.5952   0.8622
 0XT  H8   H  HCH3  0   0.237   2.9920  -2.5843  -0.9119
 0XT  H9   H  HNH2  0   0.404  -3.0804   2.8246   0.0441
 0XT  H10  H  HNH2  0   0.410  -1.3816   3.1588   0.0464

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
 0XT  N15  C12  single    1.330  0.020  1.330
 0XT  C12  N13  aromatic  1.319  0.020  1.319
 0XT  C12  C10  aromatic  1.433  0.020  1.433
 0XT  N13  C11  aromatic  1.347  0.020  1.347
 0XT  N7   C10  aromatic  1.343  0.020  1.343
 0XT  N7   C5   aromatic  1.301  0.020  1.301
 0XT  C10  C6   aromatic  1.400  0.020  1.400
 0XT  C8   C5   single    1.493  0.020  1.493
 0XT  C5   C2   aromatic  1.437  0.020  1.437
 0XT  C11  N14  single    1.344  0.020  1.344
 0XT  C11  N9   aromatic  1.328  0.020  1.328
 0XT  C6   N9   aromatic  1.337  0.020  1.337
 0XT  C6   N4   aromatic  1.351  0.020  1.351
 0XT  C2   N4   aromatic  1.299  0.020  1.299
 0XT  C2   O1   single    1.323  0.020  1.323
 0XT  O1   C3   single    1.424  0.020  1.424
 0XT  C8   H1   single    0.970  0.020  1.090
 0XT  C8   H2   single    0.970  0.020  1.090
 0XT  C8   H3   single    0.970  0.020  1.090
 0XT  N14  H4   single    0.860  0.020  1.020
 0XT  N14  H5   single    0.860  0.020  1.020
 0XT  C3   H6   single    0.970  0.020  1.090
 0XT  C3   H7   single    0.970  0.020  1.090
 0XT  C3   H8   single    0.970  0.020  1.090
 0XT  N15  H9   single    0.860  0.020  1.020
 0XT  N15  H10  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
 0XT  N7   C5   C2   118.35  3.000
 0XT  C2   C5   C8   121.30  3.000
 0XT  N7   C5   C8   120.35  3.000
 0XT  N9   C6   N4   118.27  3.000
 0XT  N4   C6   C10  119.05  3.000
 0XT  N9   C6   C10  122.68  3.000
 0XT  H3   C8   H2   108.38  3.000
 0XT  H3   C8   H1   107.00  3.000
 0XT  H2   C8   H1   108.39  3.000
 0XT  H3   C8   C5   111.64  3.000
 0XT  H2   C8   C5   109.71  3.000
 0XT  H1   C8   C5   111.60  3.000
 0XT  N7   C10  C12  121.10  3.000
 0XT  N7   C10  C6   122.43  3.000
 0XT  C12  C10  C6   116.47  3.000
 0XT  N9   C11  N13  127.39  3.000
 0XT  N9   C11  N14  117.18  3.000
 0XT  N13  C11  N14  115.42  3.000
 0XT  N15  C12  N13  119.77  3.000
 0XT  N13  C12  C10  120.36  3.000
 0XT  N15  C12  C10  119.86  3.000
 0XT  C2   N4   C6   117.57  3.000
 0XT  H5   N14  H4   118.02  3.000
 0XT  H5   N14  C11  119.74  3.000
 0XT  H4   N14  C11  119.51  3.000
 0XT  C12  N13  C11  117.54  3.000
 0XT  C11  N9   C6   115.56  3.000
 0XT  O1   C2   N4   120.64  3.000
 0XT  O1   C2   C5   115.63  3.000
 0XT  N4   C2   C5   123.73  3.000
 0XT  C3   O1   C2   118.25  3.000
 0XT  H8   C3   H7   108.92  3.000
 0XT  H8   C3   H6   109.57  3.000
 0XT  H7   C3   H6   109.54  3.000
 0XT  H8   C3   O1   111.50  3.000
 0XT  H7   C3   O1   111.48  3.000
 0XT  H6   C3   O1   105.78  3.000
 0XT  C10  N7   C5   118.87  3.000
 0XT  H10  N15  H9   118.89  3.000
 0XT  H10  N15  C12  120.50  3.000
 0XT  H9   N15  C12  120.58  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
 0XT  CONST_01  C12  C10  N7   C5   180.00   0.0  0
 0XT  CONST_02  C6   C10  N7   C5     0.00   0.0  0
 0XT  CONST_03  C6   N4   C2   C5     0.00   0.0  0
 0XT  CONST_04  N13  C12  C10  C6     0.00   0.0  0
 0XT  CONST_05  N13  C11  N9   C6     0.00   0.0  0
 0XT  CONST_06  C11  N13  C12  C10    0.00   0.0  0
 0XT  CONST_07  C2   C5   N7   C10    0.00   0.0  0
 0XT  CONST_08  C11  N9   C6   C10    0.00   0.0  0
 0XT  CONST_09  C2   N4   C6   C10    0.00   0.0  0
 0XT  CONST_10  N4   C6   N9   C11  180.00   0.0  0
 0XT  CONST_11  N9   C11  N13  C12    0.00   0.0  0
 0XT  CONST_12  N9   C6   C10  C12    0.00   0.0  0
 0XT  CONST_13  N4   C6   C10  C12  180.00   0.0  0
 0XT  CONST_14  N7   C10  C6   N4     0.00   0.0  0
 0XT  CONST_15  N7   C5   C2   N4     0.00   0.0  0
 0XT  CONST_16  N7   C10  C12  N13  180.00   0.0  0
 0XT  CONST_17  N7   C10  C6   N9   180.00   0.0  0
 0XT  CONST_18  C2   N4   C6   N9   180.00   0.0  0
 0XT  CONST_19  N15  C12  C10  C6   180.00   0.0  0
 0XT  CONST_20  N14  C11  N9   C6   180.00   0.0  0
 0XT  CONST_21  O1   C2   N4   C6   180.00   0.0  0
 0XT  CONST_22  C10  N7   C5   C8   180.00   0.0  0
 0XT  CONST_23  N4   C2   C5   C8   180.00   0.0  0
 0XT  CONST_24  N15  C12  N13  C11  180.00   0.0  0
 0XT  CONST_25  N14  C11  N13  C12  180.00   0.0  0
 0XT  CONST_26  N7   C5   C2   O1   180.00   0.0  0
 0XT  CONST_27  N15  C12  C10  N7     0.00   0.0  0
 0XT  CONST_28  H9   N15  C12  C10  180.00   0.0  0
 0XT  CONST_29  H10  N15  C12  C10    0.00   0.0  0
 0XT  CONST_30  H4   N14  C11  N13  180.00   0.0  0
 0XT  CONST_31  H5   N14  C11  N13    0.00   0.0  0
 0XT  Var_01    H1   C8   C5   C2    59.79  30.0  2
 0XT  Var_02    H6   C3   O1   C2   179.48  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
 0XT  plan-1  C5   0.020
 0XT  plan-1  C6   0.020
 0XT  plan-1  C8   0.020
 0XT  plan-1  C10  0.020
 0XT  plan-1  C11  0.020
 0XT  plan-1  C12  0.020
 0XT  plan-1  N4   0.020
 0XT  plan-1  N14  0.020
 0XT  plan-1  N13  0.020
 0XT  plan-1  N9   0.020
 0XT  plan-1  C2   0.020
 0XT  plan-1  O1   0.020
 0XT  plan-1  N7   0.020
 0XT  plan-1  N15  0.020
 0XT  plan-2  C11  0.020
 0XT  plan-2  N14  0.020
 0XT  plan-2  H4   0.020
 0XT  plan-2  H5   0.020
 0XT  plan-3  C12  0.020
 0XT  plan-3  N15  0.020
 0XT  plan-3  H9   0.020
 0XT  plan-3  H10  0.020

