# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:10:36 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (4-amino-2,6-dimethylphenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)cc(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
 K0L  K0L  '(4-amino-2,6-dimethylphenoxy)acetic acid'  peptide  27  14  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K0L
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
 K0L  C1    C  CH3   0  -0.721   0.3046   2.5324   0.3719
 K0L  C2    C  CR6   0   0.040   1.0339   1.2318   0.1927
 K0L  C3    C  CR16  0  -0.399   2.4055   1.2199  -0.0298
 K0L  C4    C  CR6   0   0.327   3.1112   0.0228  -0.1749
 K0L  C5    C  CR6   0   0.042   1.0294  -1.1962   0.1289
 K0L  N     N  NH2   0  -0.865   4.4849   0.0246  -0.3295
 K0L  C6    C  CR16  0  -0.399   2.4013  -1.1776  -0.0925
 K0L  C7    C  CH3   0  -0.722   0.2958  -2.5021   0.2380
 K0L  C8    C  CR6   0   0.230   0.3557   0.0161   0.2693
 K0L  O1    O  O2    0  -0.482  -0.9936   0.0125   0.5386
 K0L  C9    C  CH2   0  -0.261  -1.8129   0.0334  -0.5984
 K0L  C     C  C     0   0.499  -3.2510   0.0143  -0.1454
 K0L  O     O  O     0  -0.429  -3.6120  -0.0172   0.9999
 K0L  H6    H  HCH3  0   0.242  -0.4285   2.7050  -0.4183
 K0L  H6A   H  HCH3  0   0.247  -0.2361   2.5610   1.3185
 K0L  H6B   H  HCH3  0   0.247   0.9996   3.3704   0.3576
 K0L  H5    H  HCR6  0   0.248   2.9392   2.1625  -0.0885
 K0L  HN1   H  HNH2  0   0.376   4.8756   0.8685  -0.7172
 K0L  HN1A  H  HNH2  0   0.376   4.8725  -0.7953  -0.7685
 K0L  H3    H  HCR6  0   0.248   2.9314  -2.1180  -0.1992
 K0L  H1    H  HCH3  0   0.247  -0.2755  -2.5646   1.1646
 K0L  H1A   H  HCH3  0   0.242  -0.4115  -2.6454  -0.5817
 K0L  H1B   H  HCH3  0   0.248   0.9910  -3.3398   0.2148
 K0L  H9    H  HCH2  0   0.265  -1.6500   0.9274  -1.2136
 K0L  H9A   H  HCH2  0   0.265  -1.6408  -0.8304  -1.2529
 K0L  OXT   O  OH1   0  -0.594  -4.0680   0.0365  -1.1898
 K0L  HXT   H  HOH1  0   0.487  -4.9907   0.0230  -0.8943

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
 K0L  C1   C2    single    1.502  0.020  1.502
 K0L  C1   H6    single    0.970  0.020  1.090
 K0L  C1   H6A   single    0.970  0.020  1.090
 K0L  C1   H6B   single    0.970  0.020  1.090
 K0L  C2   C3    aromatic  1.390  0.020  1.390
 K0L  C2   C8    aromatic  1.394  0.020  1.394
 K0L  C3   C4    aromatic  1.397  0.020  1.397
 K0L  C3   H5    single    0.930  0.020  1.080
 K0L  C4   N     single    1.382  0.020  1.382
 K0L  C4   C6    aromatic  1.397  0.020  1.397
 K0L  C5   C6    aromatic  1.390  0.020  1.390
 K0L  C5   C7    single    1.502  0.020  1.502
 K0L  C5   C8    aromatic  1.394  0.020  1.394
 K0L  N    HN1   single    0.890  0.020  1.040
 K0L  N    HN1A  single    0.890  0.020  1.040
 K0L  C6   H3    single    0.930  0.020  1.080
 K0L  C7   H1    single    0.970  0.020  1.090
 K0L  C7   H1A   single    0.970  0.020  1.090
 K0L  C7   H1B   single    0.970  0.020  1.090
 K0L  C8   O1    single    1.376  0.020  1.376
 K0L  O1   C9    single    1.402  0.020  1.402
 K0L  C9   C     single    1.508  0.020  1.508
 K0L  C9   H9    single    0.970  0.020  1.090
 K0L  C9   H9A   single    0.970  0.020  1.090
 K0L  C    O     double    1.231  0.020  1.231
 K0L  C    OXT   single    1.326  0.020  1.326
 K0L  OXT  HXT   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
 K0L  H6B   C1   H6A  107.92  3.000
 K0L  H6B   C1   H6   107.30  3.000
 K0L  H6A   C1   H6   106.93  3.000
 K0L  H6B   C1   C2   110.80  3.000
 K0L  H6A   C1   C2   111.54  3.000
 K0L  H6    C1   C2   112.13  3.000
 K0L  C8    C2   C3   118.79  3.000
 K0L  C8    C2   C1   120.82  3.000
 K0L  C3    C2   C1   120.39  3.000
 K0L  H5    C3   C4   119.36  3.000
 K0L  H5    C3   C2   119.14  3.000
 K0L  C4    C3   C2   121.50  3.000
 K0L  C6    C4   N    120.84  3.000
 K0L  C6    C4   C3   118.26  3.000
 K0L  N     C4   C3   120.82  3.000
 K0L  C8    C5   C7   120.85  3.000
 K0L  C8    C5   C6   118.79  3.000
 K0L  C7    C5   C6   120.36  3.000
 K0L  HN1A  N    HN1  111.39  3.000
 K0L  HN1A  N    C4   115.46  3.000
 K0L  HN1   N    C4   115.44  3.000
 K0L  H3    C6   C5   119.11  3.000
 K0L  H3    C6   C4   119.39  3.000
 K0L  C5    C6   C4   121.50  3.000
 K0L  H1B   C7   H1A  107.26  3.000
 K0L  H1B   C7   H1   107.97  3.000
 K0L  H1A   C7   H1   106.92  3.000
 K0L  H1B   C7   C5   110.82  3.000
 K0L  H1A   C7   C5   112.08  3.000
 K0L  H1    C7   C5   111.56  3.000
 K0L  O1    C8   C5   119.43  3.000
 K0L  O1    C8   C2   119.35  3.000
 K0L  C5    C8   C2   121.17  3.000
 K0L  C9    O1   C8   114.48  3.000
 K0L  H9A   C9   H9   106.48  3.000
 K0L  H9A   C9   C    108.59  3.000
 K0L  H9    C9   C    108.68  3.000
 K0L  H9A   C9   O1   112.36  3.000
 K0L  H9    C9   O1   112.34  3.000
 K0L  C     C9   O1   108.28  3.000
 K0L  OXT   C    O    124.48  3.000
 K0L  OXT   C    C9   110.54  3.000
 K0L  O     C    C9   124.98  3.000
 K0L  HXT   OXT  C    110.26  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
 K0L  CONST_01  C6   C4   C3  C2    0.00   0.0  0
 K0L  CONST_02  C6   C5   C8  C2    0.00   0.0  0
 K0L  CONST_03  C5   C8   C2  C3    0.00   0.0  0
 K0L  CONST_04  C5   C6   C4  C3    0.00   0.0  0
 K0L  CONST_05  C8   C2   C3  C4    0.00   0.0  0
 K0L  CONST_06  C8   C5   C6  C4    0.00   0.0  0
 K0L  CONST_07  C4   C3   C2  C1  180.00   0.0  0
 K0L  CONST_08  C5   C8   C2  C1  180.00   0.0  0
 K0L  CONST_09  N    C4   C3  C2  180.00   0.0  0
 K0L  CONST_10  C7   C5   C8  C2  180.00   0.0  0
 K0L  CONST_11  O1   C8   C2  C3  180.00   0.0  0
 K0L  CONST_12  C7   C5   C6  C4  180.00   0.0  0
 K0L  CONST_13  N    C4   C6  C5  180.00   0.0  0
 K0L  CONST_14  O1   C8   C5  C6  180.00   0.0  0
 K0L  CONST_15  H3   C6   C4  C3  180.00   0.0  0
 K0L  CONST_16  H5   C3   C4  C6  180.00   0.0  0
 K0L  CONST_19  HXT  OXT  C   C9  180.00   0.0  0
 K0L  Var_01    H6   C1   C2  C3  116.60  30.0  2
 K0L  Var_02    H1   C7   C5  C6  125.65  30.0  2
 K0L  Var_03    C    C9   O1  C8  179.51  30.0  3
 K0L  Var_04    O    C    C9  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
 K0L  plan-1  C1    0.020
 K0L  plan-1  C2    0.020
 K0L  plan-1  C3    0.020
 K0L  plan-1  C4    0.020
 K0L  plan-1  C5    0.020
 K0L  plan-1  N     0.020
 K0L  plan-1  C6    0.020
 K0L  plan-1  C7    0.020
 K0L  plan-1  C8    0.020
 K0L  plan-1  O1    0.020
 K0L  plan-1  H5    0.020
 K0L  plan-1  H3    0.020
 K0L  plan-2  C4    0.020
 K0L  plan-2  N     0.020
 K0L  plan-2  HN1   0.020
 K0L  plan-2  HN1A  0.020
 K0L  plan-3  C9    0.020
 K0L  plan-3  C     0.020
 K0L  plan-3  O     0.020
 K0L  plan-3  OXT   0.020
 K0L  plan-3  HXT   0.020

