# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:24:36 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  26  14  .  2022-03-22  2022-07-25
;
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  -0.726   0.3142   2.5004   0.3395
 K0L  C2    C  CR6    0   0.036   1.0404   1.1941   0.1905
 K0L  C3    C  CR16   0  -0.395   2.4111   1.1847  -0.0460
 K0L  C4    C  CR6    0   0.315   3.1212  -0.0089  -0.1823
 K0L  C5    C  CR6    0   0.027   1.0487  -1.2306   0.1657
 K0L  N     N  NH2    0  -0.866   4.4966  -0.0035  -0.3552
 K0L  C6    C  CR16   0  -0.396   2.4181  -1.2106  -0.0701
 K0L  C7    C  CH3    0  -0.716   0.3220  -2.5375   0.3050
 K0L  C8    C  CR6    0   0.235   0.3619  -0.0214   0.2930
 K0L  O1    O  O2     0  -0.479  -0.9791  -0.0410   0.5617
 K0L  C9    C  CH2    0  -0.292  -1.8058   0.0647  -0.5848
 K0L  C     C  C      0   0.367  -3.2939   0.0020  -0.2124
 K0L  O     O  O      0  -0.596  -3.5979  -0.1526   0.9797
 K0L  H6    H  HCH3   0   0.242  -0.2194   2.7705  -0.5746
 K0L  H6A   H  HCH3   0   0.244  -0.4232   2.4659   1.1408
 K0L  H6B   H  HCH3   0   0.244   1.0120   3.3093   0.5535
 K0L  H5    H  HCR6   0   0.243   2.9396   2.1294  -0.1221
 K0L  HN1   H  HNH2   0   0.372   4.8695   0.8338  -0.7743
 K0L  HN1A  H  HNH2   0   0.373   4.8732  -0.8264  -0.7988
 K0L  H3    H  HCR6   0   0.244   2.9519  -2.1503  -0.1671
 K0L  H1    H  HCH3   0   0.242  -0.2065  -2.6017   1.2567
 K0L  H1A   H  HCH3   0   0.240  -0.4232  -2.6778  -0.4803
 K0L  H1B   H  HCH3   0   0.240   1.0162  -3.3751   0.2502
 K0L  H9    H  HCH2   0   0.215  -1.6136   1.0052  -1.1164
 K0L  H9A   H  HCH2   0   0.214  -1.5866  -0.7432  -1.2957
 K0L  OXT   O  OC    -1  -0.628  -4.0629   0.1144  -1.1889

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  1.391  0.020  1.391
 K0L  C2  C8    aromatic  1.396  0.020  1.396
 K0L  C3  C4    aromatic  1.396  0.020  1.396
 K0L  C3  H5    single    0.930  0.020  1.080
 K0L  C4  N     single    1.386  0.020  1.386
 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  1.396  0.020  1.396
 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    1.368  0.020  1.368
 K0L  O1  C9    single    1.417  0.020  1.417
 K0L  C9  C     single    1.535  0.020  1.535
 K0L  C9  H9    single    0.970  0.020  1.090
 K0L  C9  H9A   single    0.970  0.020  1.090
 K0L  C   O     deloc     1.231  0.020  1.231
 K0L  C   OXT   deloc     1.248  0.020  1.248

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  108.21  3.000
 K0L  H6B   C1  H6   107.08  3.000
 K0L  H6A   C1  H6   107.02  3.000
 K0L  H6B   C1  C2   110.82  3.000
 K0L  H6A   C1  C2   111.88  3.000
 K0L  H6    C1  C2   111.60  3.000
 K0L  C8    C2  C3   119.05  3.000
 K0L  C8    C2  C1   121.00  3.000
 K0L  C3    C2  C1   119.94  3.000
 K0L  H5    C3  C4   119.34  3.000
 K0L  H5    C3  C2   119.08  3.000
 K0L  C4    C3  C2   121.58  3.000
 K0L  C6    C4  N    120.85  3.000
 K0L  C6    C4  C3   118.16  3.000
 K0L  N     C4  C3   120.91  3.000
 K0L  C8    C5  C7   120.47  3.000
 K0L  C8    C5  C6   119.18  3.000
 K0L  C7    C5  C6   120.33  3.000
 K0L  HN1A  N   HN1  110.92  3.000
 K0L  HN1A  N   C4   114.99  3.000
 K0L  HN1   N   C4   114.97  3.000
 K0L  H3    C6  C5   119.17  3.000
 K0L  H3    C6  C4   119.36  3.000
 K0L  C5    C6  C4   121.47  3.000
 K0L  H1B   C7  H1A  107.46  3.000
 K0L  H1B   C7  H1   107.91  3.000
 K0L  H1A   C7  H1   106.82  3.000
 K0L  H1B   C7  C5   110.87  3.000
 K0L  H1A   C7  C5   112.04  3.000
 K0L  H1    C7  C5   111.51  3.000
 K0L  O1    C8  C5   119.19  3.000
 K0L  O1    C8  C2   120.23  3.000
 K0L  C5    C8  C2   120.55  3.000
 K0L  C9    O1  C8   114.32  3.000
 K0L  H9A   C9  H9   106.37  3.000
 K0L  H9A   C9  C    108.69  3.000
 K0L  H9    C9  C    108.80  3.000
 K0L  H9A   C9  O1   110.63  3.000
 K0L  H9    C9  O1   110.71  3.000
 K0L  C     C9  O1   111.47  3.000
 K0L  OXT   C   O    127.76  3.000
 K0L  OXT   C   C9   113.82  3.000
 K0L  O     C   C9   118.42  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  Var_01    H6  C1  C2  C3  101.23  30.0  2
 K0L  Var_02    H1  C7  C5  C6  123.34  30.0  2
 K0L  Var_03    C   C9  O1  C8  178.63  30.0  3
 K0L  Var_04    O   C   C9  O1   -1.36  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

