# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:29:03 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=C(CCc2ccccc2)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
 MRO  MRO  '2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid'  ligand  30  19  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MRO
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
 MRO  OAA  O  O      0  -0.540   0.1697   2.4865  -0.0053
 MRO  CAN  C  C      0   0.416   1.3825   2.2470  -0.0085
 MRO  OAD  O  OC    -1  -0.585   2.3267   3.0538  -0.0871
 MRO  CAQ  C  CR6    0   0.202   1.8234   0.7717   0.0778
 MRO  NAL  N  NR16   0  -0.707   3.1627   0.6292  -0.1638
 MRO  CAR  C  CR6    0   0.656   3.8386  -0.5470  -0.1875
 MRO  OAB  O  O      0  -0.493   5.0321  -0.6401  -0.4083
 MRO  NAM  N  NR16   0  -0.715   3.0390  -1.6316   0.0598
 MRO  CAS  C  CR6    0   0.564   1.6837  -1.6203   0.3332
 MRO  OAC  O  O      0  -0.467   1.1017  -2.6743   0.5329
 MRO  CAP  C  CR6    0  -0.158   1.0501  -0.3075   0.3516
 MRO  CAK  C  CH2    0  -0.476  -0.4229  -0.2824   0.6294
 MRO  CAJ  C  CH2    0  -0.496  -1.2550  -0.4588  -0.6490
 MRO  CAO  C  C      0   0.124  -2.7279  -0.3464  -0.3781
 MRO  CAH  C  C1     0  -0.321  -3.5415  -1.4732  -0.2992
 MRO  CAF  C  C1     0  -0.241  -4.8981  -1.3563  -0.0190
 MRO  CAE  C  C1     0  -0.274  -5.4614  -0.1049   0.1885
 MRO  CAG  C  C1     0  -0.241  -4.6587   1.0280   0.1153
 MRO  CAI  C  C1     0  -0.306  -3.3055   0.9056  -0.1644
 MRO  H2   H  HNR6   0   0.420   3.4915  -2.5366   0.0391
 MRO  H4   H  HCH2   0   0.238  -0.6662  -1.0866   1.3263
 MRO  H5   H  HCH2   0   0.255  -0.6978   0.6537   1.1054
 MRO  H6   H  HCH2   0   0.245  -0.9525   0.3054  -1.3671
 MRO  H7   H  HCH2   0   0.239  -1.0309  -1.4288  -1.0978
 MRO  H8   H  H      0   0.243  -3.1119  -2.4547  -0.4647
 MRO  H9   H  H      0   0.251  -5.5152  -2.2442   0.0359
 MRO  H10  H  H      0   0.251  -6.5185  -0.0111   0.4016
 MRO  H11  H  H      0   0.250  -5.0890   2.0086   0.2749
 MRO  H12  H  H      0   0.249  -2.6820   1.7910  -0.2198
 MRO  H13  H  HNR6   0   0.416   3.6678   1.4933  -0.3249

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
 MRO  CAF  CAH  aromatic  1.390  0.020  1.390
 MRO  CAF  CAE  aromatic  1.388  0.020  1.388
 MRO  CAH  CAO  aromatic  1.392  0.020  1.392
 MRO  CAE  CAG  aromatic  1.390  0.020  1.390
 MRO  CAO  CAJ  single    1.502  0.020  1.502
 MRO  CAO  CAI  aromatic  1.395  0.020  1.395
 MRO  CAJ  CAK  single    1.535  0.020  1.535
 MRO  CAG  CAI  aromatic  1.387  0.020  1.387
 MRO  CAK  CAP  single    1.499  0.020  1.499
 MRO  OAC  CAS  double    1.221  0.020  1.221
 MRO  CAP  CAS  single    1.458  0.020  1.458
 MRO  CAP  CAQ  double    1.356  0.020  1.356
 MRO  CAS  NAM  single    1.383  0.020  1.383
 MRO  CAQ  CAN  single    1.542  0.020  1.542
 MRO  CAQ  NAL  single    1.368  0.020  1.368
 MRO  CAN  OAA  deloc     1.236  0.020  1.236
 MRO  CAN  OAD  deloc     1.244  0.020  1.244
 MRO  NAM  CAR  single    1.370  0.020  1.370
 MRO  NAL  CAR  single    1.357  0.020  1.357
 MRO  CAR  OAB  double    1.217  0.020  1.217
 MRO  NAM  H2   single    0.860  0.020  1.020
 MRO  CAK  H4   single    0.970  0.020  1.090
 MRO  CAK  H5   single    0.970  0.020  1.090
 MRO  CAJ  H6   single    0.970  0.020  1.090
 MRO  CAJ  H7   single    0.970  0.020  1.090
 MRO  CAH  H8   single    0.930  0.020  1.080
 MRO  CAF  H9   single    0.930  0.020  1.080
 MRO  CAE  H10  single    0.930  0.020  1.080
 MRO  CAG  H11  single    0.930  0.020  1.080
 MRO  CAI  H12  single    0.930  0.020  1.080
 MRO  NAL  H13  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
 MRO  CAQ  CAN  OAD  114.00  3.000
 MRO  OAD  CAN  OAA  128.24  3.000
 MRO  CAQ  CAN  OAA  117.76  3.000
 MRO  CAP  CAQ  NAL  120.74  3.000
 MRO  NAL  CAQ  CAN  111.69  3.000
 MRO  CAP  CAQ  CAN  127.57  3.000
 MRO  H13  NAL  CAR  119.20  3.000
 MRO  H13  NAL  CAQ  115.27  3.000
 MRO  CAR  NAL  CAQ  125.52  3.000
 MRO  NAM  CAR  OAB  122.99  3.000
 MRO  OAB  CAR  NAL  123.91  3.000
 MRO  NAM  CAR  NAL  113.10  3.000
 MRO  H2   NAM  CAS  116.72  3.000
 MRO  H2   NAM  CAR  116.31  3.000
 MRO  CAS  NAM  CAR  126.97  3.000
 MRO  CAP  CAS  OAC  124.63  3.000
 MRO  CAP  CAS  NAM  115.85  3.000
 MRO  OAC  CAS  NAM  119.52  3.000
 MRO  CAK  CAP  CAS  116.39  3.000
 MRO  CAS  CAP  CAQ  117.80  3.000
 MRO  CAK  CAP  CAQ  125.77  3.000
 MRO  H5   CAK  H4   107.39  3.000
 MRO  H5   CAK  CAJ  109.08  3.000
 MRO  H4   CAK  CAJ  109.03  3.000
 MRO  H5   CAK  CAP  110.16  3.000
 MRO  H4   CAK  CAP  108.96  3.000
 MRO  CAJ  CAK  CAP  112.10  3.000
 MRO  H7   CAJ  H6   107.14  3.000
 MRO  H7   CAJ  CAO  109.99  3.000
 MRO  H6   CAJ  CAO  109.76  3.000
 MRO  H7   CAJ  CAK  109.45  3.000
 MRO  H6   CAJ  CAK  108.49  3.000
 MRO  CAO  CAJ  CAK  111.89  3.000
 MRO  CAI  CAO  CAH  118.41  3.000
 MRO  CAI  CAO  CAJ  120.05  3.000
 MRO  CAH  CAO  CAJ  121.52  3.000
 MRO  H8   CAH  CAF  119.58  3.000
 MRO  H8   CAH  CAO  119.51  3.000
 MRO  CAF  CAH  CAO  120.91  3.000
 MRO  H9   CAF  CAE  120.03  3.000
 MRO  H9   CAF  CAH  119.84  3.000
 MRO  CAE  CAF  CAH  120.13  3.000
 MRO  H10  CAE  CAG  120.24  3.000
 MRO  H10  CAE  CAF  120.26  3.000
 MRO  CAG  CAE  CAF  119.50  3.000
 MRO  H11  CAG  CAI  119.82  3.000
 MRO  H11  CAG  CAE  120.05  3.000
 MRO  CAI  CAG  CAE  120.13  3.000
 MRO  H12  CAI  CAG  119.95  3.000
 MRO  H12  CAI  CAO  119.13  3.000
 MRO  CAG  CAI  CAO  120.92  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
 MRO  CONST_01  CAE  CAF  CAH  CAO     0.00   0.0  0
 MRO  CONST_02  CAE  CAG  CAI  CAO     0.00   0.0  0
 MRO  CONST_03  CAG  CAE  CAF  CAH     0.00   0.0  0
 MRO  CONST_04  CAG  CAI  CAO  CAH     0.00   0.0  0
 MRO  CONST_05  CAI  CAO  CAH  CAF     0.00   0.0  0
 MRO  CONST_06  CAI  CAG  CAE  CAF     0.00   0.0  0
 MRO  CONST_07  NAM  CAR  NAL  CAQ     0.00   0.0  0
 MRO  CONST_08  CAS  NAM  CAR  NAL     0.00   0.0  0
 MRO  CONST_09  CAP  CAS  NAM  CAR     0.00   0.0  0
 MRO  CONST_10  CAF  CAH  CAO  CAJ   180.00   0.0  0
 MRO  CONST_11  CAG  CAI  CAO  CAJ   180.00   0.0  0
 MRO  CONST_12  OAB  CAR  NAL  CAQ   180.00   0.0  0
 MRO  CONST_13  OAC  CAS  NAM  CAR   180.00   0.0  0
 MRO  CONST_14  CAS  NAM  CAR  OAB   180.00   0.0  0
 MRO  CONST_15  H9   CAF  CAH  CAO   180.00   0.0  0
 MRO  CONST_16  H11  CAG  CAI  CAO   180.00   0.0  0
 MRO  CONST_17  H10  CAE  CAF  CAH   180.00   0.0  0
 MRO  CONST_18  H12  CAI  CAO  CAH   180.00   0.0  0
 MRO  CONST_19  H8   CAH  CAF  CAE   180.00   0.0  0
 MRO  CONST_20  H2   NAM  CAR  NAL   180.00   0.0  0
 MRO  CONST_21  H13  NAL  CAR  NAM   180.00   0.0  0
 MRO  Var_01    CAP  CAQ  CAN  OAA   -10.39  30.0  2
 MRO  Var_02    CAJ  CAK  CAP  CAQ    90.95  30.0  2
 MRO  Var_03    CAO  CAJ  CAK  CAP  -176.40  30.0  1
 MRO  Var_04    CAH  CAO  CAJ  CAK  -102.24  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
 MRO  plan-1  CAN  0.020
 MRO  plan-1  CAQ  0.020
 MRO  plan-1  NAL  0.020
 MRO  plan-1  CAR  0.020
 MRO  plan-1  OAB  0.020
 MRO  plan-1  NAM  0.020
 MRO  plan-1  CAS  0.020
 MRO  plan-1  OAC  0.020
 MRO  plan-1  CAP  0.020
 MRO  plan-1  CAK  0.020
 MRO  plan-1  H2   0.020
 MRO  plan-1  H13  0.020
 MRO  plan-2  CAJ  0.020
 MRO  plan-2  CAO  0.020
 MRO  plan-2  CAH  0.020
 MRO  plan-2  CAF  0.020
 MRO  plan-2  CAE  0.020
 MRO  plan-2  CAG  0.020
 MRO  plan-2  CAI  0.020
 MRO  plan-2  H8   0.020
 MRO  plan-2  H9   0.020
 MRO  plan-2  H10  0.020
 MRO  plan-2  H11  0.020
 MRO  plan-2  H12  0.020
 MRO  plan-3  OAA  0.020
 MRO  plan-3  CAN  0.020
 MRO  plan-3  OAD  0.020
 MRO  plan-3  CAQ  0.020

