# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:56:06 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2,4-diaminopteridine-6-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(C=O)cnc2n1
#
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
 7WP  7WP  2,4-diaminopteridine-6-carbaldehyde  ligand  20  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7WP
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
 7WP  C2  C  CR66  0   0.021   0.0205  -0.2934  -0.0229
 7WP  N3  N  NH2   0  -0.780   3.9331   0.5564  -0.0415
 7WP  C4  C  CR6   0   0.584   2.6257   0.2923  -0.0224
 7WP  C5  C  CR66  0   0.416   0.4962   1.0403  -0.0359
 7WP  N   N  N     0  -0.357  -1.2586  -0.6017  -0.0218
 7WP  C   C  C1    0   0.132  -3.5649   0.1158  -0.0289
 7WP  C1  C  CR6   0   0.063  -2.1175   0.4038  -0.0383
 7WP  C3  C  CR6   0   0.510   1.0311  -1.3326  -0.0010
 7WP  C6  C  CR16  0  -0.048  -1.6575   1.7304  -0.0534
 7WP  N1  N  NH2   0  -0.777   0.6463  -2.5976   0.0206
 7WP  N2  N  N     0  -0.496   2.3045  -1.0187  -0.0036
 7WP  N4  N  N     0  -0.536   1.7952   1.3337  -0.0315
 7WP  N5  N  N     0  -0.409  -0.3869   2.0531  -0.0493
 7WP  H1  H  HNH2  0   0.389   4.6041  -0.1862   0.0183
 7WP  H2  H  HNH2  0   0.383   4.2661   1.5015  -0.0061
 7WP  H3  H  H     0   0.164  -4.2033   1.0181  -0.0416
 7WP  H6  H  HCR6  0   0.262  -2.3713   2.5479  -0.0637
 7WP  H7  H  HNH2  0   0.410  -0.3309  -2.8353   0.0336
 7WP  H8  H  HNH2  0   0.392   1.3241  -3.3378   0.0507
 7WP  O1  O  O     0  -0.321  -4.0343  -0.9900  -0.0072

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
 7WP  N3  C4  single    1.334  0.020  1.334
 7WP  C4  N2  aromatic  1.350  0.020  1.350
 7WP  C4  N4  aromatic  1.332  0.020  1.332
 7WP  N2  C3  aromatic  1.312  0.020  1.312
 7WP  N4  C5  aromatic  1.332  0.020  1.332
 7WP  C3  N1  single    1.322  0.020  1.322
 7WP  C3  C2  aromatic  1.450  0.020  1.450
 7WP  C5  C2  aromatic  1.416  0.020  1.416
 7WP  C5  N5  aromatic  1.344  0.020  1.344
 7WP  C2  N   aromatic  1.316  0.020  1.316
 7WP  N5  C6  aromatic  1.311  0.020  1.311
 7WP  N   C1  aromatic  1.322  0.020  1.322
 7WP  C6  C1  aromatic  1.404  0.020  1.404
 7WP  C1  C   single    1.476  0.020  1.476
 7WP  N3  H1  single    0.860  0.020  1.020
 7WP  N3  H2  single    0.860  0.020  1.020
 7WP  C   H3  single    0.930  0.020  1.080
 7WP  C6  H6  single    0.930  0.020  1.080
 7WP  N1  H7  single    0.860  0.020  1.020
 7WP  N1  H8  single    0.860  0.020  1.020
 7WP  C   O1  double    1.202  0.020  1.202

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
 7WP  C3  C2  N   120.65  3.000
 7WP  N   C2  C5  123.18  3.000
 7WP  C3  C2  C5  116.17  3.000
 7WP  H2  N3  H1  118.27  3.000
 7WP  H2  N3  C4  120.78  3.000
 7WP  H1  N3  C4  120.56  3.000
 7WP  N4  C4  N2  127.66  3.000
 7WP  N4  C4  N3  117.14  3.000
 7WP  N2  C4  N3  115.19  3.000
 7WP  N5  C5  N4  118.36  3.000
 7WP  N5  C5  C2  119.29  3.000
 7WP  N4  C5  C2  122.35  3.000
 7WP  C1  N   C2  116.95  3.000
 7WP  O1  C   H3  121.73  3.000
 7WP  O1  C   C1  124.25  3.000
 7WP  H3  C   C1  114.02  3.000
 7WP  C6  C1  C   120.38  3.000
 7WP  C   C1  N   119.24  3.000
 7WP  C6  C1  N   120.38  3.000
 7WP  N2  C3  N1  120.77  3.000
 7WP  N1  C3  C2  118.89  3.000
 7WP  N2  C3  C2  120.35  3.000
 7WP  H6  C6  N5  116.88  3.000
 7WP  H6  C6  C1  119.76  3.000
 7WP  N5  C6  C1  123.36  3.000
 7WP  H8  N1  H7  118.77  3.000
 7WP  H8  N1  C3  120.61  3.000
 7WP  H7  N1  C3  120.60  3.000
 7WP  C3  N2  C4  117.61  3.000
 7WP  C5  N4  C4  115.85  3.000
 7WP  C6  N5  C5  116.84  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
 7WP  CONST_01  C4  N2  C3  C2    0.00   0.0  0
 7WP  CONST_02  C4  N4  C5  C2    0.00   0.0  0
 7WP  CONST_03  C6  N5  C5  C2    0.00   0.0  0
 7WP  CONST_04  C6  C1  N   C2    0.00   0.0  0
 7WP  CONST_05  N5  C5  N4  C4  180.00   0.0  0
 7WP  CONST_06  N2  C4  N4  C5    0.00   0.0  0
 7WP  CONST_07  N2  C3  C2  C5    0.00   0.0  0
 7WP  CONST_08  C1  N   C2  C5    0.00   0.0  0
 7WP  CONST_09  C1  C6  N5  C5    0.00   0.0  0
 7WP  CONST_10  N2  C3  C2  N   180.00   0.0  0
 7WP  CONST_11  N4  C5  C2  N   180.00   0.0  0
 7WP  CONST_12  N5  C5  C2  N     0.00   0.0  0
 7WP  CONST_13  N5  C6  C1  N     0.00   0.0  0
 7WP  CONST_14  C3  C2  N   C1  180.00   0.0  0
 7WP  CONST_15  N4  C4  N2  C3    0.00   0.0  0
 7WP  CONST_16  N4  C5  C2  C3    0.00   0.0  0
 7WP  CONST_17  N5  C5  C2  C3  180.00   0.0  0
 7WP  CONST_18  N4  C5  N5  C6  180.00   0.0  0
 7WP  CONST_19  C   C1  N   C2  180.00   0.0  0
 7WP  CONST_20  C3  N2  C4  N3  180.00   0.0  0
 7WP  CONST_21  C5  N4  C4  N3  180.00   0.0  0
 7WP  CONST_22  N1  C3  N2  C4  180.00   0.0  0
 7WP  CONST_23  N1  C3  C2  C5  180.00   0.0  0
 7WP  CONST_24  N1  C3  C2  N     0.00   0.0  0
 7WP  CONST_25  N5  C6  C1  C   180.00   0.0  0
 7WP  CONST_26  H6  C6  N5  C5  180.00   0.0  0
 7WP  CONST_27  H7  N1  C3  C2    0.00   0.0  0
 7WP  CONST_28  H8  N1  C3  C2  180.00   0.0  0
 7WP  CONST_29  H1  N3  C4  N2    0.00   0.0  0
 7WP  CONST_30  H2  N3  C4  N2  180.00   0.0  0
 7WP  Var_01    O1  C   C1  N    -0.02  30.0  2

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
 7WP  plan-1  C2  0.020
 7WP  plan-1  N3  0.020
 7WP  plan-1  C4  0.020
 7WP  plan-1  C5  0.020
 7WP  plan-1  N   0.020
 7WP  plan-1  C   0.020
 7WP  plan-1  C1  0.020
 7WP  plan-1  C3  0.020
 7WP  plan-1  C6  0.020
 7WP  plan-1  N1  0.020
 7WP  plan-1  N2  0.020
 7WP  plan-1  N4  0.020
 7WP  plan-1  N5  0.020
 7WP  plan-1  H6  0.020
 7WP  plan-2  N3  0.020
 7WP  plan-2  C4  0.020
 7WP  plan-2  H1  0.020
 7WP  plan-2  H2  0.020
 7WP  plan-3  C3  0.020
 7WP  plan-3  N1  0.020
 7WP  plan-3  H7  0.020
 7WP  plan-3  H8  0.020
 7WP  plan-4  C   0.020
 7WP  plan-4  C1  0.020
 7WP  plan-4  H3  0.020
 7WP  plan-4  O1  0.020

