# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:53:48 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=C(Br)C(=O)NC(=O)N1
#
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
 RRO  RRO  '5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid'  ligand  14  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RRO
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
 RRO  OAA  O   OC    -1  -0.532   1.5582   2.1102   0.0700
 RRO  CAH  C   C      0   0.427   0.3316   2.1729  -0.0013
 RRO  OAD  O   O      0  -0.579  -0.4063   3.1703  -0.0686
 RRO  CAI  C   CR6    0   0.275  -0.4470   0.8328  -0.0041
 RRO  CAJ  C   CR6    0  -0.369   0.0409  -0.4292  -0.0070
 RRO  BR   BR  BR     0  -0.012   1.8517  -0.8904  -0.0298
 RRO  CAL  C   CR6    0   0.605  -0.8705  -1.5674  -0.0024
 RRO  OAC  O   O      0  -0.443  -0.5360  -2.7348  -0.0039
 RRO  NAG  N   NR16   0  -0.714  -2.2072  -1.2207   0.0056
 RRO  CAK  C   CR6    0   0.671  -2.7392   0.0430   0.0027
 RRO  OAB  O   O      0  -0.478  -3.9340   0.2582   0.0036
 RRO  NAF  N   NR16   0  -0.706  -1.7948   1.0238  -0.0005
 RRO  H3   H   HNR6   0   0.429  -2.8715  -1.9848   0.0090
 RRO  H2   H   HNR6   0   0.425  -2.0881   1.9962  -0.0129

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
 RRO  BR   CAJ  single  1.869  0.020  1.869
 RRO  OAC  CAL  double  1.214  0.020  1.214
 RRO  CAL  CAJ  single  1.458  0.020  1.458
 RRO  CAL  NAG  single  1.381  0.020  1.381
 RRO  CAJ  CAI  double  1.353  0.020  1.353
 RRO  NAG  CAK  single  1.371  0.020  1.371
 RRO  OAD  CAH  deloc   1.243  0.020  1.243
 RRO  CAI  CAH  single  1.550  0.020  1.550
 RRO  CAI  NAF  single  1.361  0.020  1.361
 RRO  OAA  CAH  deloc   1.230  0.020  1.230
 RRO  CAK  NAF  single  1.362  0.020  1.362
 RRO  CAK  OAB  double  1.214  0.020  1.214
 RRO  NAG  H3   single  0.860  0.020  1.020
 RRO  NAF  H2   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
 RRO  CAI  CAH  OAD  113.30  3.000
 RRO  CAI  CAH  OAA  117.19  3.000
 RRO  OAD  CAH  OAA  129.50  3.000
 RRO  NAF  CAI  CAJ  119.20  3.000
 RRO  NAF  CAI  CAH  112.09  3.000
 RRO  CAJ  CAI  CAH  128.70  3.000
 RRO  CAL  CAJ  BR   114.40  3.000
 RRO  CAL  CAJ  CAI  120.18  3.000
 RRO  BR   CAJ  CAI  125.42  3.000
 RRO  NAG  CAL  OAC  120.52  3.000
 RRO  NAG  CAL  CAJ  114.15  3.000
 RRO  OAC  CAL  CAJ  125.33  3.000
 RRO  H3   NAG  CAK  116.17  3.000
 RRO  H3   NAG  CAL  116.46  3.000
 RRO  CAK  NAG  CAL  127.37  3.000
 RRO  NAF  CAK  OAB  123.70  3.000
 RRO  OAB  CAK  NAG  123.05  3.000
 RRO  NAF  CAK  NAG  113.25  3.000
 RRO  H2   NAF  CAK  119.30  3.000
 RRO  H2   NAF  CAI  114.84  3.000
 RRO  CAK  NAF  CAI  125.85  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
 RRO  CONST_01  NAG  CAK  NAF  CAI    0.00   0.0  0
 RRO  CONST_02  CAK  NAG  CAL  CAJ    0.00   0.0  0
 RRO  CONST_03  NAF  CAK  NAG  CAL    0.00   0.0  0
 RRO  CONST_04  OAB  CAK  NAF  CAI  180.00   0.0  0
 RRO  CONST_05  OAB  CAK  NAG  CAL  180.00   0.0  0
 RRO  CONST_06  CAK  NAG  CAL  OAC  180.00   0.0  0
 RRO  CONST_07  H3   NAG  CAL  CAJ  180.00   0.0  0
 RRO  CONST_08  H2   NAF  CAK  NAG  180.00   0.0  0
 RRO  Var_01    CAJ  CAI  CAH  OAA   -3.75  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
 RRO  plan-1  CAH  0.020
 RRO  plan-1  CAI  0.020
 RRO  plan-1  CAJ  0.020
 RRO  plan-1  BR   0.020
 RRO  plan-1  CAL  0.020
 RRO  plan-1  OAC  0.020
 RRO  plan-1  NAG  0.020
 RRO  plan-1  CAK  0.020
 RRO  plan-1  OAB  0.020
 RRO  plan-1  NAF  0.020
 RRO  plan-1  H3   0.020
 RRO  plan-1  H2   0.020
 RRO  plan-2  OAA  0.020
 RRO  plan-2  CAH  0.020
 RRO  plan-2  OAD  0.020
 RRO  plan-2  CAI  0.020

