# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:00:07 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cnc(N)nc1O
#
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
 204  204  'ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate'  ligand  22  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_204
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
 204  C1    C  CH3   0  -0.688   1.3373   0.0462   4.3176
 204  C2    C  CH2   0  -0.184   0.0590  -0.1008   3.5307
 204  O3    O  O2    0  -0.454   0.4026  -0.0771   2.1324
 204  C4    C  C     0   0.658  -0.5662  -0.0991   1.2452
 204  O5    O  O     0  -0.507  -1.7520  -0.1355   1.5481
 204  C6    C  CR6   0  -0.402  -0.1130  -0.0756  -0.1362
 204  C7    C  CR16  0   0.006   1.2246  -0.0505  -0.5249
 204  N8    N  N     0  -0.467   1.6209  -0.0317  -1.7762
 204  C9    C  CR6   0   0.580   0.6430  -0.0369  -2.7042
 204  N10   N  NH2   0  -0.799   1.0263  -0.0187  -3.9783
 204  N11   N  N     0  -0.481  -0.6707  -0.0594  -2.4576
 204  C12   C  CR6   0   0.538  -1.0469  -0.0795  -1.2004
 204  O13   O  OH1   0  -0.588  -2.3446  -0.1026  -0.9879
 204  H11   H  HCH3  0   0.242   1.1006   0.0284   5.3811
 204  H12   H  HCH3  0   0.239   2.0314  -0.7694   4.1162
 204  H13A  H  HCH3  0   0.238   1.8346   0.9915   4.1018
 204  H21   H  HCH2  0   0.242  -0.4383  -1.0440   3.7641
 204  H22   H  HCH2  0   0.242  -0.6332   0.7130   3.7518
 204  H7    H  HCR6  0   0.281   2.0080  -0.0472   0.2246
 204  H101  H  HNH2  0   0.409   2.0030   0.0004  -4.2141
 204  H102  H  HNH2  0   0.409   0.3481  -0.0194  -4.7198
 204  H13   H  HOH1  0   0.484  -2.4935  -0.1206  -0.0140

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
 204  C1   C2    single    1.508  0.020  1.508
 204  C1   H11   single    0.970  0.020  1.090
 204  C1   H12   single    0.970  0.020  1.090
 204  C1   H13A  single    0.970  0.020  1.090
 204  C2   O3    single    1.440  0.020  1.440
 204  C2   H21   single    0.970  0.020  1.090
 204  C2   H22   single    0.970  0.020  1.090
 204  O3   C4    single    1.314  0.020  1.314
 204  C4   O5    double    1.224  0.020  1.224
 204  C4   C6    single    1.454  0.020  1.454
 204  C6   C7    aromatic  1.393  0.020  1.393
 204  C6   C12   aromatic  1.416  0.020  1.416
 204  C7   N8    aromatic  1.313  0.020  1.313
 204  C7   H7    single    0.930  0.020  1.080
 204  N8   C9    aromatic  1.348  0.020  1.348
 204  C9   N10   single    1.331  0.020  1.331
 204  C9   N11   aromatic  1.337  0.020  1.337
 204  N10  H101  single    0.860  0.020  1.020
 204  N10  H102  single    0.860  0.020  1.020
 204  N11  C12   aromatic  1.312  0.020  1.312
 204  C12  O13   single    1.315  0.020  1.315
 204  O13  H13   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
 204  H13A  C1   H12   108.78  3.000
 204  H13A  C1   H11   107.85  3.000
 204  H12   C1   H11   107.84  3.000
 204  H13A  C1   C2    111.60  3.000
 204  H12   C1   C2    111.75  3.000
 204  H11   C1   C2    108.88  3.000
 204  H22   C2   H21   108.19  3.000
 204  H22   C2   O3    109.63  3.000
 204  H21   C2   O3    109.31  3.000
 204  H22   C2   C1    111.05  3.000
 204  H21   C2   C1    111.02  3.000
 204  O3    C2   C1    107.62  3.000
 204  C4    O3   C2    118.65  3.000
 204  C6    C4   O5    122.51  3.000
 204  C6    C4   O3    114.29  3.000
 204  O5    C4   O3    123.20  3.000
 204  C12   C6   C7    115.06  3.000
 204  C12   C6   C4    120.56  3.000
 204  C7    C6   C4    124.38  3.000
 204  H7    C7   N8    116.16  3.000
 204  H7    C7   C6    120.06  3.000
 204  N8    C7   C6    123.78  3.000
 204  C9    N8   C7    115.92  3.000
 204  N11   C9   N10   117.38  3.000
 204  N11   C9   N8    125.87  3.000
 204  N10   C9   N8    116.75  3.000
 204  H102  N10  H101  118.87  3.000
 204  H102  N10  C9    120.81  3.000
 204  H101  N10  C9    120.32  3.000
 204  C12   N11  C9    117.30  3.000
 204  O13   C12  N11   115.97  3.000
 204  O13   C12  C6    121.97  3.000
 204  N11   C12  C6    122.06  3.000
 204  H13   O13  C12   108.00  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
 204  CONST_01  C9    N8   C7   C6      0.00   0.0  0
 204  CONST_02  C9    N11  C12  C6      0.00   0.0  0
 204  CONST_03  N11   C12  C6   C7      0.00   0.0  0
 204  CONST_04  N11   C9   N8   C7      0.00   0.0  0
 204  CONST_05  C12   C6   C7   N8      0.00   0.0  0
 204  CONST_06  C12   N11  C9   N8      0.00   0.0  0
 204  CONST_07  N8    C7   C6   C4    180.00   0.0  0
 204  CONST_08  N11   C12  C6   C4    180.00   0.0  0
 204  CONST_09  O13   C12  C6   C7    180.00   0.0  0
 204  CONST_10  N10   C9   N8   C7    180.00   0.0  0
 204  CONST_11  O13   C12  N11  C9    180.00   0.0  0
 204  CONST_12  C12   N11  C9   N10   180.00   0.0  0
 204  CONST_13  H7    C7   N8   C9    180.00   0.0  0
 204  CONST_14  H101  N10  C9   N8      0.00   0.0  0
 204  CONST_15  H102  N10  C9   N8    180.00   0.0  0
 204  Var_01    C7    C6   C4   O3      0.86  30.0  2
 204  Var_02    C6    C4   O3   C2   -179.85  30.0  3
 204  Var_03    H11   C1   C2   O3   -179.86  30.0  3
 204  Var_04    H21   C2   O3   C4     63.89  30.0  1

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
 204  plan-1  C4    0.020
 204  plan-1  C6    0.020
 204  plan-1  C7    0.020
 204  plan-1  N8    0.020
 204  plan-1  C9    0.020
 204  plan-1  N10   0.020
 204  plan-1  N11   0.020
 204  plan-1  C12   0.020
 204  plan-1  O13   0.020
 204  plan-1  H7    0.020
 204  plan-2  C9    0.020
 204  plan-2  N10   0.020
 204  plan-2  H101  0.020
 204  plan-2  H102  0.020
 204  plan-3  O3    0.020
 204  plan-3  C4    0.020
 204  plan-3  O5    0.020
 204  plan-3  C6    0.020

