# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:35:44 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-[methyl(pyridin-2-yl)amino]ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCO)c1ccccn1
#
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
 UUY  UUY  2-[methyl(pyridin-2-yl)amino]ethan-1-ol  ligand  23  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UUY
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
 UUY  N1   N  N     0  -0.474  -21.5851  11.9474  24.9941
 UUY  C4   C  CR16  0  -0.407  -21.6577  13.2689  26.9874
 UUY  C5   C  CR16  0  -0.152  -22.9601  12.8733  27.2042
 UUY  C6   C  CR16  0  -0.369  -23.5854  12.0089  26.3090
 UUY  C7   C  CR16  0  -0.067  -22.8396  11.5838  25.2256
 UUY  C    C  CH3   0  -0.543  -18.9591  13.9602  26.5000
 UUY  O    O  OH1   0  -0.673  -17.6819  10.7182  23.7145
 UUY  C1   C  CH2   0  -0.340  -18.9910  12.5481  24.4586
 UUY  C2   C  CH2   0  -0.147  -18.3637  11.2157  24.8445
 UUY  C3   C  CR6   0   0.536  -20.9846  12.7841  25.8445
 UUY  H1   H  HCR6  0   0.270  -21.1747  13.9355  27.6868
 UUY  H2   H  HCR6  0   0.264  -23.4889  13.2394  28.0751
 UUY  H3   H  HCR6  0   0.256  -24.6035  11.6759  26.4504
 UUY  H4   H  HCR6  0   0.252  -23.2754  10.9052  24.4991
 UUY  H5   H  HCH3  0   0.244  -19.4530  14.9128  26.7011
 UUY  H6   H  HCH3  0   0.234  -18.7997  13.4534  27.4564
 UUY  H7   H  HCH3  0   0.261  -17.9837  14.1845  26.0763
 UUY  H8   H  HOH1  0   0.456  -17.2935   9.8702  23.9459
 UUY  H9   H  HCH2  0   0.246  -18.2097  13.2397  24.1357
 UUY  H10  H  HCH2  0   0.251  -19.6675  12.4060  23.6171
 UUY  H11  H  HCH2  0   0.198  -19.1529  10.5310  25.1789
 UUY  H12  H  HCH2  0   0.195  -17.6832  11.3659  25.6931
 UUY  N    N  NT    0  -0.488  -19.7061  13.1597  25.5574

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
 UUY  O   C2   single    1.410  0.020  1.410
 UUY  C1  C2   single    1.522  0.020  1.522
 UUY  C1  N    single    1.447  0.020  1.447
 UUY  N1  C7   aromatic  1.327  0.020  1.327
 UUY  N1  C3   aromatic  1.336  0.020  1.336
 UUY  C7  C6   aromatic  1.382  0.020  1.382
 UUY  N   C3   single    1.363  0.020  1.363
 UUY  N   C    single    1.445  0.020  1.445
 UUY  C3  C4   aromatic  1.412  0.020  1.412
 UUY  C6  C5   aromatic  1.393  0.020  1.393
 UUY  C4  C5   aromatic  1.378  0.020  1.378
 UUY  C4  H1   single    0.930  0.020  1.080
 UUY  C5  H2   single    0.930  0.020  1.080
 UUY  C6  H3   single    0.930  0.020  1.080
 UUY  C7  H4   single    0.930  0.020  1.080
 UUY  C   H5   single    0.970  0.020  1.090
 UUY  C   H6   single    0.970  0.020  1.090
 UUY  C   H7   single    0.970  0.020  1.090
 UUY  O   H8   single    0.850  0.020  0.980
 UUY  C1  H9   single    0.970  0.020  1.090
 UUY  C1  H10  single    0.970  0.020  1.090
 UUY  C2  H11  single    0.970  0.020  1.090
 UUY  C2  H12  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
 UUY  C3   N1  C7   119.07  3.000
 UUY  H1   C4  C3   121.52  3.000
 UUY  H1   C4  C5   119.85  3.000
 UUY  C3   C4  C5   118.63  3.000
 UUY  H2   C5  C6   120.50  3.000
 UUY  H2   C5  C4   119.41  3.000
 UUY  C6   C5  C4   120.09  3.000
 UUY  H3   C6  C7   121.08  3.000
 UUY  H3   C6  C5   122.02  3.000
 UUY  C7   C6  C5   116.90  3.000
 UUY  H4   C7  C6   120.01  3.000
 UUY  H4   C7  N1   115.74  3.000
 UUY  C6   C7  N1   124.25  3.000
 UUY  H7   C   H6   107.80  3.000
 UUY  H7   C   H5   107.33  3.000
 UUY  H6   C   H5   108.00  3.000
 UUY  H7   C   N    108.91  3.000
 UUY  H6   C   N    112.89  3.000
 UUY  H5   C   N    111.70  3.000
 UUY  H8   O   C2   108.28  3.000
 UUY  H10  C1  H9   107.37  3.000
 UUY  H10  C1  C2   109.73  3.000
 UUY  H9   C1  C2   109.53  3.000
 UUY  H10  C1  N    109.58  3.000
 UUY  H9   C1  N    108.09  3.000
 UUY  C2   C1  N    112.40  3.000
 UUY  H12  C2  H11  107.20  3.000
 UUY  H12  C2  C1   109.36  3.000
 UUY  H11  C2  C1   109.09  3.000
 UUY  H12  C2  O    111.58  3.000
 UUY  H11  C2  O    111.83  3.000
 UUY  C1   C2  O    107.75  3.000
 UUY  N    C3  C4   121.53  3.000
 UUY  C4   C3  N1   121.07  3.000
 UUY  N    C3  N1   117.40  3.000
 UUY  C3   N   C1   120.47  3.000
 UUY  C3   N   C    120.02  3.000
 UUY  C1   N   C    118.31  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
 UUY  CONST_01  C5  C6  C7  N1     0.00   0.0  0
 UUY  CONST_02  C5  C4  C3  N1     0.00   0.0  0
 UUY  CONST_03  C7  N1  C3  C4     0.00   0.0  0
 UUY  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 UUY  CONST_05  C3  N1  C7  C6     0.00   0.0  0
 UUY  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 UUY  CONST_07  N   C3  C4  C5   180.00   0.0  0
 UUY  CONST_08  N   C3  N1  C7   180.00   0.0  0
 UUY  CONST_09  H3  C6  C7  N1   180.00   0.0  0
 UUY  CONST_10  H1  C4  C3  N1   180.00   0.0  0
 UUY  CONST_11  H4  C7  C6  C5   180.00   0.0  0
 UUY  CONST_12  H2  C5  C6  C7   180.00   0.0  0
 UUY  CONST_13  C1  N   C3  N1     0.00   0.0  0
 UUY  CONST_14  C   N   C3  N1   180.00   0.0  0
 UUY  CONST_15  C1  N   C3  C4   180.00   0.0  0
 UUY  CONST_16  C   N   C3  C4     0.00   0.0  0
 UUY  Var_01    C3  N   C1  C2   -82.69  30.0  3
 UUY  Var_02    H5  C   N   C3   -59.55  30.0  3
 UUY  Var_03    O   C2  C1  N   -179.25  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
 UUY  plan-1  N1  0.020
 UUY  plan-1  C4  0.020
 UUY  plan-1  C5  0.020
 UUY  plan-1  C6  0.020
 UUY  plan-1  C7  0.020
 UUY  plan-1  C3  0.020
 UUY  plan-1  H1  0.020
 UUY  plan-1  H2  0.020
 UUY  plan-1  H3  0.020
 UUY  plan-1  H4  0.020
 UUY  plan-1  N   0.020
 UUY  plan-2  C   0.020
 UUY  plan-2  C1  0.020
 UUY  plan-2  C3  0.020
 UUY  plan-2  N   0.020

