# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:31:51 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NC2=C(NC1)N=C(N)NC2=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
 44W  44W  2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one  ligand  22  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_44W
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
 44W  N01  N  NH2   0  -0.825   3.6022  -0.9108  -0.0008
 44W  C02  C  CR6   0   0.698   2.3360  -0.4863   0.0007
 44W  N03  N  N     0  -0.526   1.3608  -1.3636  -0.0156
 44W  C04  C  CR6   0   0.514   0.1092  -0.8726   0.0238
 44W  N05  N  NH1   0  -0.656  -0.8961  -1.7595  -0.0066
 44W  C06  C  CH2   0  -0.308  -2.2438  -1.3794   0.3477
 44W  C07  C  C     0   0.181  -2.4702   0.0812   0.0328
 44W  C08  C  CH3   0  -0.734  -3.8937   0.5048  -0.1028
 44W  N19  N  N     0  -0.388  -1.5240   0.9240  -0.0662
 44W  C20  C  CR6   0  -0.119  -0.2099   0.4853   0.0430
 44W  C21  C  CR6   0   0.482   0.8435   1.4347   0.0446
 44W  O22  O  O     0  -0.504   0.7544   2.6577   0.0463
 44W  N23  N  NR16  0  -0.715   2.1165   0.8471   0.0472
 44W  H1   H  HNH2  0   0.417   4.3752  -0.2808  -0.1296
 44W  H2   H  HNH2  0   0.414   3.7782  -1.8929  -0.1243
 44W  H3   H  HNH1  0   0.398  -0.6541  -2.7375   0.0085
 44W  H4   H  HCH2  0   0.260  -2.9512  -1.9982  -0.2074
 44W  H5   H  HCH2  0   0.249  -2.4514  -1.5491   1.4145
 44W  H6   H  HCH3  0   0.245  -4.4712   0.2066   0.7763
 44W  H7   H  HCH3  0   0.250  -3.9733   1.5828  -0.2254
 44W  H8   H  HCH3  0   0.249  -4.3626   0.0164  -0.9607
 44W  H9   H  HNR6  0   0.418   2.9029   1.4819   0.0701

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
 44W  N05  C06  single  1.444  0.020  1.444
 44W  N05  C04  single  1.341  0.020  1.341
 44W  C06  C07  single  1.511  0.020  1.511
 44W  N03  C04  single  1.345  0.020  1.345
 44W  N03  C02  double  1.312  0.020  1.312
 44W  C04  C20  double  1.395  0.020  1.395
 44W  C07  C08  single  1.491  0.020  1.491
 44W  C07  N19  double  1.271  0.020  1.271
 44W  N01  C02  single  1.336  0.020  1.336
 44W  C02  N23  single  1.352  0.020  1.352
 44W  C20  N19  single  1.390  0.020  1.390
 44W  C20  C21  single  1.418  0.020  1.418
 44W  N23  C21  single  1.402  0.020  1.402
 44W  C21  O22  double  1.226  0.020  1.226
 44W  N01  H1   single  0.860  0.020  1.020
 44W  N01  H2   single  0.860  0.020  1.020
 44W  N05  H3   single  0.860  0.020  1.020
 44W  C06  H4   single  0.970  0.020  1.090
 44W  C06  H5   single  0.970  0.020  1.090
 44W  C08  H6   single  0.970  0.020  1.090
 44W  C08  H7   single  0.970  0.020  1.090
 44W  C08  H8   single  0.970  0.020  1.090
 44W  N23  H9   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
 44W  H2   N01  H1   117.50  3.000
 44W  H2   N01  C02  118.47  3.000
 44W  H1   N01  C02  121.99  3.000
 44W  N23  C02  N03  122.63  3.000
 44W  N23  C02  N01  117.87  3.000
 44W  N03  C02  N01  119.49  3.000
 44W  C04  N03  C02  116.57  3.000
 44W  C20  C04  N05  118.21  3.000
 44W  C20  C04  N03  124.65  3.000
 44W  N05  C04  N03  117.10  3.000
 44W  H3   N05  C06  118.41  3.000
 44W  H3   N05  C04  117.49  3.000
 44W  C06  N05  C04  121.32  3.000
 44W  H5   C06  H4   106.46  3.000
 44W  H5   C06  C07  108.84  3.000
 44W  H4   C06  C07  110.17  3.000
 44W  H5   C06  N05  111.93  3.000
 44W  H4   C06  N05  109.32  3.000
 44W  C07  C06  N05  110.06  3.000
 44W  N19  C07  C08  121.01  3.000
 44W  N19  C07  C06  123.06  3.000
 44W  C08  C07  C06  115.88  3.000
 44W  H8   C08  H7   108.84  3.000
 44W  H8   C08  H6   106.42  3.000
 44W  H7   C08  H6   108.80  3.000
 44W  H8   C08  C07  110.73  3.000
 44W  H7   C08  C07  111.20  3.000
 44W  H6   C08  C07  110.71  3.000
 44W  C20  N19  C07  119.24  3.000
 44W  C21  C20  N19  119.41  3.000
 44W  C21  C20  C04  118.80  3.000
 44W  N19  C20  C04  121.50  3.000
 44W  N23  C21  O22  118.95  3.000
 44W  O22  C21  C20  127.86  3.000
 44W  N23  C21  C20  113.19  3.000
 44W  H9   N23  C21  116.31  3.000
 44W  H9   N23  C02  119.58  3.000
 44W  C21  N23  C02  124.10  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
 44W  CONST_01  N05  C04  N03  C02   180.00   0.0  0
 44W  CONST_02  C20  C04  N03  C02     0.00   0.0  0
 44W  CONST_03  C20  C21  N23  C02     0.00   0.0  0
 44W  CONST_04  C06  N05  C04  N03   180.00   0.0  0
 44W  CONST_05  C21  N23  C02  N03     0.00   0.0  0
 44W  CONST_06  N23  C02  N03  C04     0.00   0.0  0
 44W  CONST_08  C04  N03  C02  N01   180.00   0.0  0
 44W  CONST_09  C21  N23  C02  N01   180.00   0.0  0
 44W  CONST_10  O22  C21  N23  C02   180.00   0.0  0
 44W  CONST_11  H3   N05  C04  N03     0.00   0.0  0
 44W  CONST_12  H9   N23  C02  N03   180.00   0.0  0
 44W  CONST_13  H1   N01  C02  N03   180.00   0.0  0
 44W  CONST_14  H2   N01  C02  N03     0.00   0.0  0
 44W  Var_01    C07  C06  N05  C04    29.19  30.0  1
 44W  Var_02    N19  C07  C06  N05   -22.67  30.0  1
 44W  Var_03    C21  C20  N19  C07  -174.80  30.0  1
 44W  Var_04    H6   C08  C07  C06    53.01  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
 44W  plan-1  N01  0.020
 44W  plan-1  C02  0.020
 44W  plan-1  N03  0.020
 44W  plan-1  C04  0.020
 44W  plan-1  N05  0.020
 44W  plan-1  C06  0.020
 44W  plan-1  N19  0.020
 44W  plan-1  C20  0.020
 44W  plan-1  C21  0.020
 44W  plan-1  O22  0.020
 44W  plan-1  N23  0.020
 44W  plan-1  H1   0.020
 44W  plan-1  H2   0.020
 44W  plan-1  H3   0.020
 44W  plan-1  H9   0.020

