# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:53:24 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO
#
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
 NEU  NEU  2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one  ligand  29  18  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NEU
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
 NEU  N2    N  NR16  0  -0.715   3.4242  -1.0983   0.2966
 NEU  C1    C  CR6   0   0.539   2.1293  -1.3195   0.7132
 NEU  C10   C  CR66  0  -0.036   1.2344  -0.2159   0.3699
 NEU  N9    N  N     0  -0.392  -0.0448  -0.3003   0.7192
 NEU  C8    C  CR6   0   0.174  -0.8348   0.7006   0.4128
 NEU  C7    C  CR16  0  -0.088  -0.3203   1.8201  -0.2642
 NEU  N6    N  N     0  -0.387   0.9372   1.9202  -0.6178
 NEU  C5    C  CR66  0   0.391   1.7536   0.8968  -0.3117
 NEU  N4    N  N     0  -0.505   3.0484   1.0095  -0.6770
 NEU  C3    C  CR6   0   0.700   3.8443   0.0223  -0.3667
 NEU  N13   N  NH2   0  -0.822   5.1313   0.0679  -0.7040
 NEU  C16   C  CH1   0  -0.056  -2.2881   0.5592   0.7889
 NEU  O21   O  OH1   0  -0.660  -2.4326  -0.2048   1.9549
 NEU  C26   C  CH1   0  -0.015  -3.0672  -0.0521  -0.3955
 NEU  O22   O  OH1   0  -0.658  -2.8268   0.6790  -1.5746
 NEU  C28   C  CH2   0  -0.169  -4.5480  -0.1576  -0.0750
 NEU  O24   O  OH1   0  -0.670  -5.2010  -0.7935  -1.1481
 NEU  O11   O  OC    0  -0.436   1.8113  -2.3326   1.2987
 NEU  HN2   H  HNR6  0   0.433   4.0980  -1.8236   0.5097
 NEU  H7    H  HCR6  0   0.277  -0.9667   2.6579  -0.5030
 NEU  H131  H  HNH2  0   0.419   5.4879   0.8988  -1.1440
 NEU  H132  H  HNH2  0   0.423   5.7916  -0.6361  -0.4220
 NEU  H16   H  HCH1  0   0.254  -2.7005   1.5537   0.9988
 NEU  H21   H  HOH1  0   0.450  -1.7913  -0.9267   1.9094
 NEU  H26   H  HCH1  0   0.240  -2.6682  -1.0573  -0.5784
 NEU  H22   H  HOH1  0   0.448  -3.2941   1.5204  -1.5220
 NEU  H281  H  HCH2  0   0.211  -4.6706  -0.7126   0.8607
 NEU  H282  H  HCH2  0   0.193  -4.9463   0.8546   0.0992
 NEU  H24   H  HOH1  0   0.456  -6.1288  -0.8883  -0.9151

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
 NEU  N2   C1    aromatic  1.378  0.020  1.378
 NEU  N2   C3    aromatic  1.368  0.020  1.368
 NEU  N2   HN2   single    0.860  0.020  1.020
 NEU  C1   C10   aromatic  1.462  0.020  1.462
 NEU  C1   O11   double    1.212  0.020  1.212
 NEU  C10  N9    aromatic  1.329  0.020  1.329
 NEU  C10  C5    aromatic  1.404  0.020  1.404
 NEU  N9   C8    aromatic  1.311  0.020  1.311
 NEU  C8   C7    aromatic  1.406  0.020  1.406
 NEU  C8   C16   single    1.508  0.020  1.508
 NEU  C7   N6    aromatic  1.310  0.020  1.310
 NEU  C7   H7    single    0.930  0.020  1.080
 NEU  N6   C5    aromatic  1.344  0.020  1.344
 NEU  C5   N4    aromatic  1.350  0.020  1.350
 NEU  N4   C3    aromatic  1.305  0.020  1.305
 NEU  C3   N13   single    1.331  0.020  1.331
 NEU  N13  H131  single    0.860  0.020  1.020
 NEU  N13  H132  single    0.860  0.020  1.020
 NEU  C16  O21   single    1.402  0.020  1.402
 NEU  C16  C26   single    1.544  0.020  1.544
 NEU  C16  H16   single    0.970  0.020  1.090
 NEU  O21  H21   single    0.850  0.020  0.980
 NEU  C26  O22   single    1.408  0.020  1.408
 NEU  C26  C28   single    1.519  0.020  1.519
 NEU  C26  H26   single    0.970  0.020  1.090
 NEU  O22  H22   single    0.850  0.020  0.980
 NEU  C28  O24   single    1.408  0.020  1.408
 NEU  C28  H281  single    0.970  0.020  1.090
 NEU  C28  H282  single    0.970  0.020  1.090
 NEU  O24  H24   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
 NEU  HN2   N2   C3    118.97  3.000
 NEU  HN2   N2   C1    116.52  3.000
 NEU  C3    N2   C1    124.51  3.000
 NEU  O11   C1   C10   125.71  3.000
 NEU  O11   C1   N2    121.77  3.000
 NEU  C10   C1   N2    112.52  3.000
 NEU  C5    C10  N9    122.27  3.000
 NEU  C5    C10  C1    119.07  3.000
 NEU  N9    C10  C1    118.66  3.000
 NEU  C8    N9   C10   118.03  3.000
 NEU  C16   C8   C7    123.20  3.000
 NEU  C16   C8   N9    116.79  3.000
 NEU  C7    C8   N9    119.99  3.000
 NEU  H7    C7   N6    116.97  3.000
 NEU  H7    C7   C8    120.20  3.000
 NEU  N6    C7   C8    122.83  3.000
 NEU  C5    N6   C7    117.60  3.000
 NEU  N4    C5   N6    117.21  3.000
 NEU  N4    C5   C10   123.51  3.000
 NEU  N6    C5   C10   119.28  3.000
 NEU  C3    N4   C5    117.21  3.000
 NEU  N13   C3   N4    120.22  3.000
 NEU  N13   C3   N2    116.59  3.000
 NEU  N4    C3   N2    123.19  3.000
 NEU  H132  N13  H131  117.93  3.000
 NEU  H132  N13  C3    122.67  3.000
 NEU  H131  N13  C3    118.82  3.000
 NEU  H16   C16  C26   108.43  3.000
 NEU  H16   C16  O21   107.23  3.000
 NEU  C26   C16  O21   111.74  3.000
 NEU  H16   C16  C8    108.97  3.000
 NEU  C26   C16  C8    109.40  3.000
 NEU  O21   C16  C8    110.98  3.000
 NEU  H21   O21  C16   107.43  3.000
 NEU  H26   C26  C28   109.04  3.000
 NEU  H26   C26  O22   105.90  3.000
 NEU  C28   C26  O22   112.29  3.000
 NEU  H26   C26  C16   107.90  3.000
 NEU  C28   C26  C16   110.96  3.000
 NEU  O22   C26  C16   110.53  3.000
 NEU  H22   O22  C26   108.95  3.000
 NEU  H282  C28  H281  106.87  3.000
 NEU  H282  C28  O24   111.58  3.000
 NEU  H281  C28  O24   111.75  3.000
 NEU  H282  C28  C26   108.79  3.000
 NEU  H281  C28  C26   108.95  3.000
 NEU  O24   C28  C26   108.83  3.000
 NEU  H24   O24  C28   107.91  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
 NEU  CONST_01  N9    C10  C1   N2   180.00  0.0  0
 NEU  CONST_02  C5    C10  C1   N2     0.00  0.0  0
 NEU  CONST_03  C5    N4   C3   N2     0.00  0.0  0
 NEU  CONST_04  N4    C3   N2   C1     0.00  0.0  0
 NEU  CONST_05  C8    N9   C10  C1   180.00  0.0  0
 NEU  CONST_06  N6    C5   C10  C1   180.00  0.0  0
 NEU  CONST_07  N4    C5   C10  C1     0.00  0.0  0
 NEU  CONST_08  C3    N2   C1   C10    0.00  0.0  0
 NEU  CONST_09  C7    C8   N9   C10    0.00  0.0  0
 NEU  CONST_10  C7    N6   C5   C10    0.00  0.0  0
 NEU  CONST_11  C3    N4   C5   C10    0.00  0.0  0
 NEU  CONST_12  N6    C5   C10  N9     0.00  0.0  0
 NEU  CONST_13  N4    C5   C10  N9   180.00  0.0  0
 NEU  CONST_14  N6    C7   C8   N9     0.00  0.0  0
 NEU  CONST_15  C5    C10  N9   C8     0.00  0.0  0
 NEU  CONST_16  C5    N6   C7   C8     0.00  0.0  0
 NEU  CONST_17  N4    C5   N6   C7   180.00  0.0  0
 NEU  CONST_18  C3    N4   C5   N6   180.00  0.0  0
 NEU  CONST_19  N13   C3   N2   C1   180.00  0.0  0
 NEU  CONST_20  C16   C8   N9   C10  180.00  0.0  0
 NEU  CONST_21  O11   C1   C10  N9     0.00  0.0  0
 NEU  CONST_22  C16   C8   C7   N6   180.00  0.0  0
 NEU  CONST_23  O11   C1   C10  C5   180.00  0.0  0
 NEU  CONST_24  N13   C3   N4   C5   180.00  0.0  0
 NEU  CONST_25  O11   C1   N2   C3   180.00  0.0  0
 NEU  CONST_26  HN2   N2   C1   C10  180.00  0.0  0
 NEU  CONST_27  H7    C7   C8   N9   180.00  0.0  0
 NEU  CONST_28  H131  N13  C3   N2   180.00  0.0  0
 NEU  CONST_29  H132  N13  C3   N2     0.00  0.0  0

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
 NEU  chir_01  C16  C8   O21  C26  positiv
 NEU  chir_02  C26  O22  C16  C28  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
 NEU  plan-1  N2    0.020
 NEU  plan-1  C1    0.020
 NEU  plan-1  C10   0.020
 NEU  plan-1  N9    0.020
 NEU  plan-1  C8    0.020
 NEU  plan-1  C7    0.020
 NEU  plan-1  N6    0.020
 NEU  plan-1  C5    0.020
 NEU  plan-1  N4    0.020
 NEU  plan-1  C3    0.020
 NEU  plan-1  N13   0.020
 NEU  plan-1  C16   0.020
 NEU  plan-1  O11   0.020
 NEU  plan-1  HN2   0.020
 NEU  plan-1  H7    0.020
 NEU  plan-2  C3    0.020
 NEU  plan-2  N13   0.020
 NEU  plan-2  H131  0.020
 NEU  plan-2  H132  0.020

