# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:56:10 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-ethyl-3-hydroxy-N,N-dimethylanilinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](C)(C)c1cccc(O)c1
#
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
 EDR  EDR  N-ethyl-3-hydroxy-N,N-dimethylanilinium  ligand  28  12  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EDR
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
 EDR  C1    C  CR16  0  -0.339  -0.3069   1.5582  -0.0191
 EDR  C2    C  CR6   0   0.369  -0.0405   0.2016  -0.0368
 EDR  C3    C  CR16  0  -0.423  -1.0742  -0.7274  -0.0662
 EDR  C4    C  CR6   0   0.384  -2.3945  -0.2953  -0.0798
 EDR  C5    C  CR16  0  -0.328  -2.6773   1.0703  -0.0636
 EDR  C6    C  CR16  0  -0.234  -1.6361   1.9734  -0.0330
 EDR  O4    O  OH1   0  -0.622  -3.4285  -1.1491  -0.1077
 EDR  N2    N  NT    1  -0.485   1.3531  -0.3283  -0.0297
 EDR  C7    C  CH3   0  -0.561   1.5718  -1.1279  -1.2770
 EDR  C8    C  CH3   0  -0.561   1.5371  -1.1995   1.1741
 EDR  C9    C  CH2   0  -0.354   2.3722   0.7907   0.0210
 EDR  C10   C  CH3   0  -0.700   3.8206   0.3517   0.0137
 EDR  H1    H  HCR6  0   0.293   0.4636   2.3105   0.0066
 EDR  H3    H  HCR6  0   0.298  -0.8791  -1.7927  -0.0806
 EDR  H5    H  HCR6  0   0.281  -3.7051   1.4093  -0.0741
 EDR  H6    H  HCR6  0   0.278  -1.8494   3.0334  -0.0192
 EDR  HO4   H  HOH1  0   0.481  -3.1236  -2.0638  -0.1114
 EDR  H71   H  HCH3  0   0.299   2.5599  -1.5747  -1.2509
 EDR  H72   H  HCH3  0   0.305   0.8330  -1.9190  -1.3435
 EDR  H73   H  HCH3  0   0.302   1.4819  -0.4673  -2.1350
 EDR  H81   H  HCH3  0   0.302   1.4112  -0.5921   2.0661
 EDR  H82   H  HCH3  0   0.305   0.8081  -2.0022   1.1692
 EDR  H83   H  HCH3  0   0.298   2.5313  -1.6328   1.1551
 EDR  H91   H  HCH2  0   0.308   2.1628   1.3595   0.9250
 EDR  H92   H  HCH2  0   0.307   2.1812   1.4257  -0.8417
 EDR  H101  H  HCH3  0   0.258   4.0954  -0.2625   0.8686
 EDR  H102  H  HCH3  0   0.259   4.1123  -0.1584  -0.9016
 EDR  H103  H  HCH3  0   0.281   4.4142   1.2631   0.0730

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
 EDR  C1   C2    aromatic  1.383  0.020  1.383
 EDR  C1   C6    aromatic  1.393  0.020  1.393
 EDR  C1   H1    single    0.930  0.020  1.080
 EDR  C2   C3    aromatic  1.390  0.020  1.390
 EDR  C2   N2    single    1.491  0.020  1.491
 EDR  C3   C4    aromatic  1.389  0.020  1.389
 EDR  C3   H3    single    0.930  0.020  1.080
 EDR  C4   C5    aromatic  1.395  0.020  1.395
 EDR  C4   O4    single    1.341  0.020  1.341
 EDR  C5   C6    aromatic  1.379  0.020  1.379
 EDR  C5   H5    single    0.930  0.020  1.080
 EDR  C6   H6    single    0.930  0.020  1.080
 EDR  O4   HO4   single    0.850  0.020  0.980
 EDR  N2   C7    single    1.498  0.020  1.498
 EDR  N2   C8    single    1.497  0.020  1.497
 EDR  N2   C9    single    1.514  0.020  1.514
 EDR  C7   H71   single    0.970  0.020  1.090
 EDR  C7   H72   single    0.970  0.020  1.090
 EDR  C7   H73   single    0.970  0.020  1.090
 EDR  C8   H81   single    0.970  0.020  1.090
 EDR  C8   H82   single    0.970  0.020  1.090
 EDR  C8   H83   single    0.970  0.020  1.090
 EDR  C9   C10   single    1.514  0.020  1.514
 EDR  C9   H91   single    0.970  0.020  1.090
 EDR  C9   H92   single    0.970  0.020  1.090
 EDR  C10  H101  single    0.970  0.020  1.090
 EDR  C10  H102  single    0.970  0.020  1.090
 EDR  C10  H103  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
 EDR  H1    C1   C6    118.35  3.000
 EDR  H1    C1   C2    123.21  3.000
 EDR  C6    C1   C2    118.44  3.000
 EDR  N2    C2   C3    117.23  3.000
 EDR  N2    C2   C1    121.92  3.000
 EDR  C3    C2   C1    120.84  3.000
 EDR  H3    C3   C4    118.49  3.000
 EDR  H3    C3   C2    121.58  3.000
 EDR  C4    C3   C2    119.93  3.000
 EDR  O4    C4   C5    117.85  3.000
 EDR  O4    C4   C3    122.33  3.000
 EDR  C5    C4   C3    119.81  3.000
 EDR  H5    C5   C6    120.81  3.000
 EDR  H5    C5   C4    119.94  3.000
 EDR  C6    C5   C4    119.25  3.000
 EDR  H6    C6   C5    119.57  3.000
 EDR  H6    C6   C1    118.71  3.000
 EDR  C5    C6   C1    121.72  3.000
 EDR  HO4   O4   C4    111.11  3.000
 EDR  C9    N2   C8    108.68  3.000
 EDR  C9    N2   C7    108.91  3.000
 EDR  C8    N2   C7    109.94  3.000
 EDR  C9    N2   C2    111.50  3.000
 EDR  C8    N2   C2    109.00  3.000
 EDR  C7    N2   C2    108.80  3.000
 EDR  H73   C7   H72   109.80  3.000
 EDR  H73   C7   H71   110.17  3.000
 EDR  H72   C7   H71   108.76  3.000
 EDR  H73   C7   N2    108.72  3.000
 EDR  H72   C7   N2    109.94  3.000
 EDR  H71   C7   N2    109.44  3.000
 EDR  H83   C8   H82   108.69  3.000
 EDR  H83   C8   H81   110.12  3.000
 EDR  H82   C8   H81   109.86  3.000
 EDR  H83   C8   N2    109.33  3.000
 EDR  H82   C8   N2    110.14  3.000
 EDR  H81   C8   N2    108.69  3.000
 EDR  H92   C9   H91   108.65  3.000
 EDR  H92   C9   C10   109.48  3.000
 EDR  H91   C9   C10   109.86  3.000
 EDR  H92   C9   N2    106.65  3.000
 EDR  H91   C9   N2    106.53  3.000
 EDR  C10   C9   N2    115.43  3.000
 EDR  H103  C10  H102  106.98  3.000
 EDR  H103  C10  H101  106.97  3.000
 EDR  H102  C10  H101  109.19  3.000
 EDR  H103  C10  C9    106.17  3.000
 EDR  H102  C10  C9    113.38  3.000
 EDR  H101  C10  C9    113.68  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
 EDR  CONST_01  C4    C3   C2  C1     0.00   0.0  0
 EDR  CONST_02  C4    C5   C6  C1     0.00   0.0  0
 EDR  CONST_03  C5    C6   C1  C2     0.00   0.0  0
 EDR  CONST_04  C5    C4   C3  C2     0.00   0.0  0
 EDR  CONST_05  C6    C1   C2  C3     0.00   0.0  0
 EDR  CONST_06  C6    C5   C4  C3     0.00   0.0  0
 EDR  CONST_07  O4    C4   C3  C2   180.00   0.0  0
 EDR  CONST_08  N2    C2   C3  C4   180.00   0.0  0
 EDR  CONST_09  N2    C2   C1  C6   180.00   0.0  0
 EDR  CONST_10  O4    C4   C5  C6   180.00   0.0  0
 EDR  CONST_11  H3    C3   C2  C1   180.00   0.0  0
 EDR  CONST_12  H5    C5   C6  C1   180.00   0.0  0
 EDR  CONST_13  H6    C6   C1  C2   180.00   0.0  0
 EDR  CONST_14  H1    C1   C2  C3   180.00   0.0  0
 EDR  Var_01    C7    N2   C2  C1  -119.22  30.0  2
 EDR  Var_02    C10   C9   N2  C2  -179.24  30.0  3
 EDR  Var_03    H71   C7   N2  C2  -176.17  30.0  3
 EDR  Var_04    H81   C8   N2  C2   -62.94  30.0  3
 EDR  Var_05    H101  C10  C9  N2   -61.60  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
 EDR  plan-1  C1  0.020
 EDR  plan-1  C2  0.020
 EDR  plan-1  C3  0.020
 EDR  plan-1  C4  0.020
 EDR  plan-1  C5  0.020
 EDR  plan-1  C6  0.020
 EDR  plan-1  O4  0.020
 EDR  plan-1  N2  0.020
 EDR  plan-1  H1  0.020
 EDR  plan-1  H3  0.020
 EDR  plan-1  H5  0.020
 EDR  plan-1  H6  0.020

