# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:31:19 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2,6-dimethylphenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1OCC(O)=O
#
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
 DBA  DBA  '(2,6-dimethylphenoxy)acetic acid'  ligand  24  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DBA
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
 DBA  C1    C  C      0   0.370  -0.0245   0.0276  -2.9454
 DBA  C2    C  CH2    0  -0.298  -0.0087   0.5075  -1.4869
 DBA  C1'   C  CR6    0   0.277   0.0132  -0.2308   0.7342
 DBA  C2'   C  CR6    0   0.018   1.2367  -0.0640   1.3885
 DBA  C3'   C  CR16   0  -0.321   1.2229   0.2602   2.7427
 DBA  C4'   C  CR16   0  -0.247   0.0268   0.4167   3.4267
 DBA  C5'   C  CR16   0  -0.321  -1.1761   0.2365   2.7605
 DBA  C6'   C  CR6    0   0.018  -1.2036  -0.0883   1.4068
 DBA  CM2   C  CH3    0  -0.717   2.5325  -0.2558   0.6548
 DBA  CM6   C  CH3    0  -0.716  -2.5061  -0.3059   0.6924
 DBA  O1    O  O      0  -0.595  -0.0261  -1.1924  -3.1644
 DBA  O2    O  OC    -1  -0.626  -0.0349   0.9557  -3.7791
 DBA  O1'   O  O2     0  -0.477   0.0064  -0.5863  -0.5821
 DBA  H21   H  HCH2   0   0.220  -0.8879   1.1415  -1.3143
 DBA  H22   H  HCH2   0   0.220   0.8692   1.1485  -1.3351
 DBA  H3'   H  HCR6   0   0.245   2.1639   0.3901   3.2647
 DBA  H4'   H  HCR6   0   0.248   0.0321   0.6652   4.4802
 DBA  H5'   H  HCR6   0   0.245  -2.1115   0.3483   3.2965
 DBA  HM21  H  HCH3   0   0.244   2.5672  -1.2182   0.1437
 DBA  HM22  H  HCH3   0   0.241   2.6906   0.5125  -0.1047
 DBA  HM23  H  HCH3   0   0.244   3.3754  -0.2100   1.3430
 DBA  HM61  H  HCH3   0   0.241  -2.6856   0.4527  -0.0720
 DBA  HM62  H  HCH3   0   0.244  -2.5341  -1.2737   0.1911
 DBA  HM63  H  HCH3   0   0.243  -3.3400  -0.2655   1.3918

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
 DBA  C1   C2    single    1.536  0.020  1.536
 DBA  C1   O1    deloc     1.239  0.020  1.239
 DBA  C1   O2    deloc     1.248  0.020  1.248
 DBA  C2   O1'   single    1.420  0.020  1.420
 DBA  C2   H21   single    0.970  0.020  1.090
 DBA  C2   H22   single    0.970  0.020  1.090
 DBA  C1'  C2'   aromatic  1.398  0.020  1.398
 DBA  C1'  C6'   aromatic  1.398  0.020  1.398
 DBA  C1'  O1'   single    1.363  0.020  1.363
 DBA  C2'  C3'   aromatic  1.393  0.020  1.393
 DBA  C2'  CM2   single    1.501  0.020  1.501
 DBA  C3'  C4'   aromatic  1.387  0.020  1.387
 DBA  C3'  H3'   single    0.930  0.020  1.080
 DBA  C4'  C5'   aromatic  1.387  0.020  1.387
 DBA  C4'  H4'   single    0.930  0.020  1.080
 DBA  C5'  C6'   aromatic  1.392  0.020  1.392
 DBA  C5'  H5'   single    0.930  0.020  1.080
 DBA  C6'  CM6   single    1.501  0.020  1.501
 DBA  CM2  HM21  single    0.970  0.020  1.090
 DBA  CM2  HM22  single    0.970  0.020  1.090
 DBA  CM2  HM23  single    0.970  0.020  1.090
 DBA  CM6  HM61  single    0.970  0.020  1.090
 DBA  CM6  HM62  single    0.970  0.020  1.090
 DBA  CM6  HM63  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
 DBA  O2    C1   O1    127.89  3.000
 DBA  O2    C1   C2    113.72  3.000
 DBA  O1    C1   C2    118.39  3.000
 DBA  H22   C2   H21   106.36  3.000
 DBA  H22   C2   O1'   110.69  3.000
 DBA  H21   C2   O1'   110.69  3.000
 DBA  H22   C2   C1    108.79  3.000
 DBA  H21   C2   C1    108.76  3.000
 DBA  O1'   C2   C1    111.38  3.000
 DBA  O1'   C1'  C6'   119.13  3.000
 DBA  O1'   C1'  C2'   119.17  3.000
 DBA  C6'   C1'  C2'   121.65  3.000
 DBA  CM2   C2'  C3'   120.90  3.000
 DBA  CM2   C2'  C1'   120.77  3.000
 DBA  C3'   C2'  C1'   118.32  3.000
 DBA  H3'   C3'  C4'   119.85  3.000
 DBA  H3'   C3'  C2'   119.18  3.000
 DBA  C4'   C3'  C2'   120.96  3.000
 DBA  H4'   C4'  C5'   120.11  3.000
 DBA  H4'   C4'  C3'   120.11  3.000
 DBA  C5'   C4'  C3'   119.77  3.000
 DBA  H5'   C5'  C6'   119.20  3.000
 DBA  H5'   C5'  C4'   119.84  3.000
 DBA  C6'   C5'  C4'   120.96  3.000
 DBA  CM6   C6'  C5'   120.90  3.000
 DBA  CM6   C6'  C1'   120.77  3.000
 DBA  C5'   C6'  C1'   118.33  3.000
 DBA  HM23  CM2  HM22  107.33  3.000
 DBA  HM23  CM2  HM21  107.98  3.000
 DBA  HM22  CM2  HM21  106.88  3.000
 DBA  HM23  CM2  C2'   110.72  3.000
 DBA  HM22  CM2  C2'   112.03  3.000
 DBA  HM21  CM2  C2'   111.68  3.000
 DBA  HM63  CM6  HM62  107.97  3.000
 DBA  HM63  CM6  HM61  107.33  3.000
 DBA  HM62  CM6  HM61  106.90  3.000
 DBA  HM63  CM6  C6'   110.69  3.000
 DBA  HM62  CM6  C6'   111.70  3.000
 DBA  HM61  CM6  C6'   112.03  3.000
 DBA  C1'   O1'  C2    114.48  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
 DBA  CONST_01  C4'   C3'  C2'  C1'    0.00   0.0  0
 DBA  CONST_02  C4'   C5'  C6'  C1'    0.00   0.0  0
 DBA  CONST_03  C5'   C6'  C1'  C2'    0.00   0.0  0
 DBA  CONST_04  C5'   C4'  C3'  C2'    0.00   0.0  0
 DBA  CONST_05  C6'   C1'  C2'  C3'    0.00   0.0  0
 DBA  CONST_06  C6'   C5'  C4'  C3'    0.00   0.0  0
 DBA  CONST_07  CM6   C6'  C1'  C2'  180.00   0.0  0
 DBA  CONST_08  O1'   C1'  C2'  C3'  180.00   0.0  0
 DBA  CONST_09  CM2   C2'  C3'  C4'  180.00   0.0  0
 DBA  CONST_10  CM6   C6'  C5'  C4'  180.00   0.0  0
 DBA  CONST_11  O1'   C1'  C6'  C5'  180.00   0.0  0
 DBA  CONST_12  CM2   C2'  C1'  C6'  180.00   0.0  0
 DBA  CONST_13  H3'   C3'  C2'  C1'  180.00   0.0  0
 DBA  CONST_14  H5'   C5'  C6'  C1'  180.00   0.0  0
 DBA  CONST_15  H4'   C4'  C3'  C2'  180.00   0.0  0
 DBA  Var_01    C2'   C1'  O1'  C2   -90.99  30.0  2
 DBA  Var_02    HM21  CM2  C2'  C1'  -52.51  30.0  2
 DBA  Var_03    HM61  CM6  C6'  C1'  -66.72  30.0  2
 DBA  Var_04    H21   C2   O1'  C1'  -58.50  30.0  2
 DBA  Var_05    O1'   C2   C1   O1     0.18  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
 DBA  plan-1  C1'  0.020
 DBA  plan-1  C2'  0.020
 DBA  plan-1  C3'  0.020
 DBA  plan-1  C4'  0.020
 DBA  plan-1  C5'  0.020
 DBA  plan-1  C6'  0.020
 DBA  plan-1  CM2  0.020
 DBA  plan-1  CM6  0.020
 DBA  plan-1  O1'  0.020
 DBA  plan-1  H3'  0.020
 DBA  plan-1  H4'  0.020
 DBA  plan-1  H5'  0.020
 DBA  plan-2  C1   0.020
 DBA  plan-2  C2   0.020
 DBA  plan-2  O1   0.020
 DBA  plan-2  O2   0.020

