# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:37:58 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-amino-6-propylpyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC1=CC(=O)NC(=N1)N
#
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
 EV0  EV0  2-amino-6-propylpyrimidin-4(3H)-one  ligand  22  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EV0
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
 EV0  O11   O  O     0  -0.502  -2.4381  -2.2113  -0.0125
 EV0  C3    C  CR6   0   0.548  -1.6538  -1.2737   0.0681
 EV0  C1    C  CR16  0  -0.535  -0.2561  -1.3353   0.3513
 EV0  N5    N  NR16  0  -0.706  -2.1136   0.0264  -0.1262
 EV0  C6    C  CR6   0   0.685  -1.3200   1.1237  -0.0559
 EV0  N7    N  NH2   0  -0.829  -1.8926   2.3142  -0.2449
 EV0  N4    N  N     0  -0.513  -0.0366   1.0478   0.2015
 EV0  C2    C  CR6   0   0.316   0.4809  -0.1844   0.4037
 EV0  C8    C  CH2   0  -0.486   1.9549  -0.2215   0.6676
 EV0  C9    C  CH2   0  -0.423   2.7725   0.1558  -0.5695
 EV0  C10   C  CH3   0  -0.666   4.2682   0.1484  -0.2898
 EV0  H1    H  HCR6  0   0.258   0.1980  -2.3007   0.5238
 EV0  HN5   H  HNR6  0   0.420  -3.1001   0.1364  -0.3241
 EV0  HN7   H  HNH2  0   0.417  -2.8573   2.4141  -0.5073
 EV0  HN7A  H  HNH2  0   0.414  -1.3149   3.1368  -0.2449
 EV0  H8    H  HCH2  0   0.242   2.1853   0.4780   1.4768
 EV0  H8A   H  HCH2  0   0.239   2.2446  -1.2171   1.0106
 EV0  H9    H  HCH2  0   0.224   2.5438  -0.5442  -1.3777
 EV0  H9A   H  HCH2  0   0.226   2.4653   1.1446  -0.9179
 EV0  H10   H  HCH3  0   0.220   4.5259   0.8583   0.4983
 EV0  H10A  H  HCH3  0   0.220   4.6064  -0.8382   0.0310
 EV0  H10B  H  HCH3  0   0.231   4.8375   0.4204  -1.1795

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
 EV0  O11  C3    double  1.225  0.020  1.225
 EV0  C3   C1    single  1.427  0.020  1.427
 EV0  C3   N5    single  1.393  0.020  1.393
 EV0  C1   C2    double  1.368  0.020  1.368
 EV0  N5   C6    single  1.356  0.020  1.356
 EV0  C6   N7    single  1.335  0.020  1.335
 EV0  C6   N4    double  1.311  0.020  1.311
 EV0  N4   C2    single  1.352  0.020  1.352
 EV0  C2   C8    single  1.498  0.020  1.498
 EV0  C8   C9    single  1.530  0.020  1.530
 EV0  C9   C10   single  1.522  0.020  1.522
 EV0  C1   H1    single  0.930  0.020  1.080
 EV0  N5   HN5   single  0.860  0.020  1.020
 EV0  N7   HN7   single  0.860  0.020  1.020
 EV0  N7   HN7A  single  0.860  0.020  1.020
 EV0  C8   H8    single  0.970  0.020  1.090
 EV0  C8   H8A   single  0.970  0.020  1.090
 EV0  C9   H9    single  0.970  0.020  1.090
 EV0  C9   H9A   single  0.970  0.020  1.090
 EV0  C10  H10   single  0.970  0.020  1.090
 EV0  C10  H10A  single  0.970  0.020  1.090
 EV0  C10  H10B  single  0.970  0.020  1.090

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
 EV0  N5    C3   C1    113.03  3.000
 EV0  N5    C3   O11   119.60  3.000
 EV0  C1    C3   O11   127.37  3.000
 EV0  H1    C1   C2    121.28  3.000
 EV0  H1    C1   C3    118.79  3.000
 EV0  C2    C1   C3    119.93  3.000
 EV0  HN5   N5   C6    119.51  3.000
 EV0  HN5   N5   C3    116.78  3.000
 EV0  C6    N5   C3    123.71  3.000
 EV0  N4    C6   N7    119.96  3.000
 EV0  N4    C6   N5    122.43  3.000
 EV0  N7    C6   N5    117.61  3.000
 EV0  HN7A  N7   HN7   118.06  3.000
 EV0  HN7A  N7   C6    118.92  3.000
 EV0  HN7   N7   C6    122.52  3.000
 EV0  C2    N4   C6    117.18  3.000
 EV0  C8    C2   N4    115.19  3.000
 EV0  C8    C2   C1    121.08  3.000
 EV0  N4    C2   C1    123.72  3.000
 EV0  H8A   C8   H8    107.14  3.000
 EV0  H8A   C8   C9    109.69  3.000
 EV0  H8    C8   C9    109.13  3.000
 EV0  H8A   C8   C2    109.81  3.000
 EV0  H8    C8   C2    108.77  3.000
 EV0  C9    C8   C2    112.16  3.000
 EV0  H9A   C9   H9    106.56  3.000
 EV0  H9A   C9   C10   109.84  3.000
 EV0  H9    C9   C10   109.78  3.000
 EV0  H9A   C9   C8    109.32  3.000
 EV0  H9    C9   C8    109.14  3.000
 EV0  C10   C9   C8    112.05  3.000
 EV0  H10B  C10  H10A  107.67  3.000
 EV0  H10B  C10  H10   107.67  3.000
 EV0  H10A  C10  H10   107.61  3.000
 EV0  H10B  C10  C9    111.22  3.000
 EV0  H10A  C10  C9    111.29  3.000
 EV0  H10   C10  C9    111.20  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
 EV0  CONST_01  N4    C6   N5  C3     0.00   0.0  0
 EV0  CONST_02  C6    N5   C3  C1     0.00   0.0  0
 EV0  CONST_03  C2    N4   C6  N5     0.00   0.0  0
 EV0  CONST_04  C6    N5   C3  O11  180.00   0.0  0
 EV0  CONST_05  N7    C6   N5  C3   180.00   0.0  0
 EV0  CONST_06  C2    N4   C6  N7   180.00   0.0  0
 EV0  CONST_07  HN5   N5   C3  C1   180.00   0.0  0
 EV0  CONST_08  HN7   N7   C6  N5     0.00   0.0  0
 EV0  CONST_09  HN7A  N7   C6  N5   180.00   0.0  0
 EV0  Var_01    C9    C8   C2  C1   109.88  30.0  3
 EV0  Var_02    C10   C9   C8  C2   178.69  30.0  3
 EV0  Var_03    H10   C10  C9  C8   -59.93  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
 EV0  plan-1  O11   0.020
 EV0  plan-1  C3    0.020
 EV0  plan-1  C1    0.020
 EV0  plan-1  N5    0.020
 EV0  plan-1  C6    0.020
 EV0  plan-1  N7    0.020
 EV0  plan-1  N4    0.020
 EV0  plan-1  C2    0.020
 EV0  plan-1  C8    0.020
 EV0  plan-1  H1    0.020
 EV0  plan-1  HN5   0.020
 EV0  plan-1  HN7   0.020
 EV0  plan-1  HN7A  0.020

