# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:51:31 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)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
 3M2  3M2  (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one  ligand  27  18  .  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_3M2
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
 3M2  CAA   C   CH3   0  -0.557  -2.1592  -0.3535   1.9324
 3M2  NAB   N   NH2   0  -0.828  -4.9594  -1.0996   2.1254
 3M2  OAC   O   O     0  -0.463  -4.6995   0.8333  -1.9903
 3M2  CAG   C   C1    0  -0.347  -1.9037   0.6313  -1.0723
 3M2  CAH   C   CR16  0  -0.262   0.4283   1.4453  -0.9669
 3M2  CAI   C   CR16  0  -0.278  -0.0180  -0.8135  -0.3109
 3M2  NAJ   N   N     0  -0.552  -5.2307  -0.1853   0.0060
 3M2  CAK   C   CR6   0   0.447   2.2587   0.0346  -0.2155
 3M2  CAL   C   CR6   0   0.071  -0.4912   0.4172  -0.7573
 3M2  CAM   C   CR6   0  -0.204   1.7677   1.2550  -0.6930
 3M2  CAN   C   CR6   0  -0.217   1.3274  -0.9926  -0.0391
 3M2  CAO   C   CR5   0   0.707  -4.4731  -0.5603   1.0229
 3M2  CAP   C   CR5   0   0.388  -4.3921   0.3595  -0.9113
 3M2  CAQ   C   CR5   0   0.248  -2.9858   0.2483  -0.3882
 3M2  NAR   N   NR5   0  -0.563  -3.1355  -0.3340   0.8634
 3M2  HAA   H   HCH3  0   0.272  -2.6513  -0.1992   2.8908
 3M2  HAAA  H   HCH3  0   0.261  -1.6088  -1.2925   1.9697
 3M2  HAAB  H   HCH3  0   0.277  -1.4558   0.4631   1.7959
 3M2  HNAB  H   HNH2  0   0.424  -5.9516  -1.2495   2.1961
 3M2  HNAA  H   HNH2  0   0.431  -4.3799  -1.4849   2.8509
 3M2  HOAD  H   HOH1  0   0.483   3.8221  -0.9467   0.3158
 3M2  HAG   H   H     0   0.279  -2.1171   1.1577  -1.9969
 3M2  HAH   H   HCR6  0   0.287   0.0827   2.4021  -1.3358
 3M2  HAI   H   HCR6  0   0.299  -0.7011  -1.6453  -0.2028
 3M2  OAD   O   OH1   0  -0.586   3.5640  -0.0624   0.0255
 3M2  BRAE  BR  BR    0  -0.007   2.9822   2.6647  -0.9667
 3M2  BRAF  BR  BR    0  -0.009   1.9180  -2.6764   0.5742

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
 3M2  CAA   NAR   single    1.448  0.020  1.448
 3M2  CAA   HAA   single    0.970  0.020  1.090
 3M2  CAA   HAAA  single    0.970  0.020  1.090
 3M2  CAA   HAAB  single    0.970  0.020  1.090
 3M2  NAB   CAO   single    1.320  0.020  1.320
 3M2  NAB   HNAB  single    0.860  0.020  1.020
 3M2  NAB   HNAA  single    0.860  0.020  1.020
 3M2  CAP   OAC   double    1.218  0.020  1.218
 3M2  OAD   CAK   single    1.331  0.020  1.331
 3M2  OAD   HOAD  single    0.850  0.020  0.980
 3M2  BRAE  CAM   single    1.881  0.020  1.881
 3M2  CAN   BRAF  single    1.887  0.020  1.887
 3M2  CAL   CAG   single    1.463  0.020  1.463
 3M2  CAG   CAQ   double    1.336  0.020  1.336
 3M2  CAG   HAG   single    0.930  0.020  1.080
 3M2  CAM   CAH   aromatic  1.380  0.020  1.380
 3M2  CAH   CAL   aromatic  1.395  0.020  1.395
 3M2  CAH   HAH   single    0.930  0.020  1.080
 3M2  CAN   CAI   aromatic  1.384  0.020  1.384
 3M2  CAI   CAL   aromatic  1.392  0.020  1.392
 3M2  CAI   HAI   single    0.930  0.020  1.080
 3M2  CAO   NAJ   double    1.322  0.020  1.322
 3M2  CAP   NAJ   single    1.357  0.020  1.357
 3M2  CAK   CAM   aromatic  1.399  0.020  1.399
 3M2  CAK   CAN   aromatic  1.398  0.020  1.398
 3M2  NAR   CAO   single    1.366  0.020  1.366
 3M2  CAQ   CAP   single    1.505  0.020  1.505
 3M2  NAR   CAQ   single    1.389  0.020  1.389

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
 3M2  HAAB  CAA  HAAA  108.98  3.000
 3M2  HAAB  CAA  HAA   107.27  3.000
 3M2  HAAA  CAA  HAA   108.70  3.000
 3M2  HAAB  CAA  NAR   109.49  3.000
 3M2  HAAA  CAA  NAR   112.19  3.000
 3M2  HAA   CAA  NAR   110.08  3.000
 3M2  HNAA  NAB  HNAB  117.43  3.000
 3M2  HNAA  NAB  CAO   123.15  3.000
 3M2  HNAB  NAB  CAO   118.88  3.000
 3M2  HAG   CAG  CAQ   114.58  3.000
 3M2  HAG   CAG  CAL   116.38  3.000
 3M2  CAQ   CAG  CAL   129.03  3.000
 3M2  HAH   CAH  CAM   119.97  3.000
 3M2  HAH   CAH  CAL   119.49  3.000
 3M2  CAM   CAH  CAL   120.54  3.000
 3M2  HAI   CAI  CAN   119.65  3.000
 3M2  HAI   CAI  CAL   119.81  3.000
 3M2  CAN   CAI  CAL   120.51  3.000
 3M2  CAP   NAJ  CAO   106.24  3.000
 3M2  CAN   CAK  CAM   116.75  3.000
 3M2  CAN   CAK  OAD   125.25  3.000
 3M2  CAM   CAK  OAD   118.00  3.000
 3M2  CAI   CAL  CAH   118.40  3.000
 3M2  CAI   CAL  CAG   121.78  3.000
 3M2  CAH   CAL  CAG   119.75  3.000
 3M2  CAK   CAM  CAH   121.90  3.000
 3M2  CAK   CAM  BRAE  118.47  3.000
 3M2  CAH   CAM  BRAE  119.63  3.000
 3M2  CAK   CAN  CAI   121.86  3.000
 3M2  CAK   CAN  BRAF  119.23  3.000
 3M2  CAI   CAN  BRAF  118.92  3.000
 3M2  NAR   CAO  NAJ   115.10  3.000
 3M2  NAR   CAO  NAB   121.73  3.000
 3M2  NAJ   CAO  NAB   123.16  3.000
 3M2  CAQ   CAP  NAJ   108.23  3.000
 3M2  CAQ   CAP  OAC   124.94  3.000
 3M2  NAJ   CAP  OAC   126.80  3.000
 3M2  NAR   CAQ  CAP   104.10  3.000
 3M2  NAR   CAQ  CAG   131.99  3.000
 3M2  CAP   CAQ  CAG   123.90  3.000
 3M2  CAQ   NAR  CAO   106.28  3.000
 3M2  CAQ   NAR  CAA   126.76  3.000
 3M2  CAO   NAR  CAA   124.88  3.000
 3M2  HOAD  OAD  CAK   112.53  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
 3M2  CONST_01  CAN   CAK  CAM  CAH      0.00   0.0  0
 3M2  CONST_02  CAN   CAI  CAL  CAH      0.00   0.0  0
 3M2  CONST_03  CAM   CAK  CAN  CAI      0.00   0.0  0
 3M2  CONST_04  CAM   CAH  CAL  CAI      0.00   0.0  0
 3M2  CONST_05  CAL   CAH  CAM  CAK      0.00   0.0  0
 3M2  CONST_06  CAL   CAI  CAN  CAK      0.00   0.0  0
 3M2  CONST_07  CAQ   NAR  CAO  NAJ      0.00   0.0  0
 3M2  CONST_08  NAR   CAQ  CAP  NAJ      0.00   0.0  0
 3M2  CONST_09  CAQ   CAP  NAJ  CAO      0.00   0.0  0
 3M2  CONST_10  CAP   CAQ  NAR  CAO      0.00   0.0  0
 3M2  CONST_11  NAR   CAO  NAJ  CAP      0.00   0.0  0
 3M2  CONST_12  CAH   CAM  CAK  OAD    180.00   0.0  0
 3M2  CONST_13  CAI   CAN  CAK  OAD    180.00   0.0  0
 3M2  CONST_14  CAL   CAH  CAM  BRAE   180.00   0.0  0
 3M2  CONST_15  CAN   CAK  CAM  BRAE   180.00   0.0  0
 3M2  CONST_16  CAL   CAI  CAN  BRAF   180.00   0.0  0
 3M2  CONST_17  CAM   CAK  CAN  BRAF   180.00   0.0  0
 3M2  CONST_18  CAM   CAH  CAL  CAG    180.00   0.0  0
 3M2  CONST_19  CAN   CAI  CAL  CAG    180.00   0.0  0
 3M2  CONST_22  CAP   NAJ  CAO  NAB    180.00   0.0  0
 3M2  CONST_23  CAQ   NAR  CAO  NAB    180.00   0.0  0
 3M2  CONST_24  HAI   CAI  CAL  CAH    180.00   0.0  0
 3M2  CONST_25  HAH   CAH  CAL  CAI    180.00   0.0  0
 3M2  CONST_26  NAB   CAO  NAR  CAA      0.00   0.0  0
 3M2  CONST_27  HNAB  NAB  CAO  NAJ      0.00   0.0  0
 3M2  CONST_28  HNAA  NAB  CAO  NAJ    180.00   0.0  0
 3M2  Var_01    CAQ   CAG  CAL  CAH   -139.05  30.0  2
 3M2  Var_02    CAP   CAQ  CAG  CAL   -171.05  30.0  2
 3M2  Var_03    HAA   CAA  NAR  CAO    -21.17  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
 3M2  plan-1  CAA   0.020
 3M2  plan-1  NAB   0.020
 3M2  plan-1  OAC   0.020
 3M2  plan-1  CAG   0.020
 3M2  plan-1  NAJ   0.020
 3M2  plan-1  CAO   0.020
 3M2  plan-1  CAP   0.020
 3M2  plan-1  CAQ   0.020
 3M2  plan-1  NAR   0.020
 3M2  plan-1  HNAB  0.020
 3M2  plan-1  HNAA  0.020
 3M2  plan-2  CAG   0.020
 3M2  plan-2  CAH   0.020
 3M2  plan-2  CAI   0.020
 3M2  plan-2  CAK   0.020
 3M2  plan-2  CAL   0.020
 3M2  plan-2  CAM   0.020
 3M2  plan-2  CAN   0.020
 3M2  plan-2  HAH   0.020
 3M2  plan-2  HAI   0.020
 3M2  plan-2  OAD   0.020
 3M2  plan-2  BRAE  0.020
 3M2  plan-2  BRAF  0.020

