# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:54:55 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-(2-azanylpyridin-1-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccn1CCO
#
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
 1LN  1LN  2-(2-azanylpyridin-1-yl)ethanol  ligand  21  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1LN
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
 1LN  C01  C  CR16  0  -0.104  -4.8047   1.1996  17.3530
 1LN  C02  C  CR16  0  -0.375  -5.5628   0.8011  16.2395
 1LN  C03  C  CR16  0   0.070  -6.3024   1.7406  15.5990
 1LN  N04  N  NR6   1  -0.486  -6.3194   3.0410  15.9972
 1LN  C05  C  CR6   0   0.701  -5.6085   3.4500  17.0746
 1LN  C06  C  CR16  0  -0.392  -4.8262   2.4993  17.7641
 1LN  N07  N  NH2   0  -0.836  -5.6452   4.7153  17.4759
 1LN  C08  C  CH2   0  -0.419  -7.1974   3.9665  15.2700
 1LN  C09  C  CH2   0  -0.146  -8.5512   4.1023  15.9377
 1LN  O10  O  OH1   0  -0.659  -9.1476   2.8324  15.9628
 1LN  H1   H  HCR6  0   0.302  -4.2004   0.4796  17.8869
 1LN  H2   H  HCR6  0   0.298  -5.5674  -0.2184  15.8867
 1LN  H3   H  HCR6  0   0.332  -6.9021   1.5113  14.7324
 1LN  H4   H  HCR6  0   0.310  -4.2553   2.8298  18.6202
 1LN  H5   H  HNH2  0   0.438  -5.0921   4.9943  18.2690
 1LN  H6   H  HNH2  0   0.437  -6.1767   5.4414  17.0286
 1LN  H7   H  HCH2  0   0.311  -7.3120   3.5768  14.2602
 1LN  H8   H  HCH2  0   0.300  -6.7115   4.9352  15.1640
 1LN  H9   H  HCH2  0   0.218  -8.4429   4.5220  16.9446
 1LN  H10  H  HCH2  0   0.234  -9.1259   4.8280  15.3499
 1LN  H11  H  HOH1  0   0.466  -9.9258   2.8698  16.5264

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
 1LN  C08  C09  single    1.516  0.020  1.516
 1LN  C08  N04  single    1.468  0.020  1.468
 1LN  C03  N04  aromatic  1.360  0.020  1.360
 1LN  C03  C02  aromatic  1.356  0.020  1.356
 1LN  C09  O10  single    1.403  0.020  1.403
 1LN  N04  C05  aromatic  1.354  0.020  1.354
 1LN  C02  C01  aromatic  1.405  0.020  1.405
 1LN  C05  N07  single    1.328  0.020  1.328
 1LN  C05  C06  aromatic  1.411  0.020  1.411
 1LN  C01  C06  aromatic  1.363  0.020  1.363
 1LN  C01  H1   single    0.930  0.020  1.080
 1LN  C02  H2   single    0.930  0.020  1.080
 1LN  C03  H3   single    0.930  0.020  1.080
 1LN  C06  H4   single    0.930  0.020  1.080
 1LN  N07  H5   single    0.860  0.020  1.020
 1LN  N07  H6   single    0.860  0.020  1.020
 1LN  C08  H7   single    0.970  0.020  1.090
 1LN  C08  H8   single    0.970  0.020  1.090
 1LN  C09  H9   single    0.970  0.020  1.090
 1LN  C09  H10  single    0.970  0.020  1.090
 1LN  O10  H11  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
 1LN  H1   C01  C06  119.65  3.000
 1LN  H1   C01  C02  120.28  3.000
 1LN  C06  C01  C02  120.07  3.000
 1LN  H2   C02  C03  119.86  3.000
 1LN  H2   C02  C01  121.98  3.000
 1LN  C03  C02  C01  118.16  3.000
 1LN  H3   C03  N04  115.56  3.000
 1LN  H3   C03  C02  122.36  3.000
 1LN  N04  C03  C02  122.07  3.000
 1LN  C08  N04  C05  121.17  3.000
 1LN  C05  N04  C03  121.01  3.000
 1LN  C08  N04  C03  117.72  3.000
 1LN  N07  C05  C06  120.64  3.000
 1LN  C06  C05  N04  118.45  3.000
 1LN  N07  C05  N04  120.91  3.000
 1LN  H4   C06  C05  118.29  3.000
 1LN  H4   C06  C01  121.47  3.000
 1LN  C05  C06  C01  120.24  3.000
 1LN  H6   N07  H5   116.18  3.000
 1LN  H6   N07  C05  124.66  3.000
 1LN  H5   N07  C05  119.15  3.000
 1LN  H8   C08  H7   105.98  3.000
 1LN  H8   C08  C09  111.21  3.000
 1LN  H7   C08  C09  110.29  3.000
 1LN  H8   C08  N04  110.01  3.000
 1LN  H7   C08  N04  107.26  3.000
 1LN  C09  C08  N04  111.86  3.000
 1LN  H10  C09  H9   106.91  3.000
 1LN  H10  C09  O10  112.69  3.000
 1LN  H9   C09  O10  111.85  3.000
 1LN  H10  C09  C08  106.93  3.000
 1LN  H9   C09  C08  110.53  3.000
 1LN  O10  C09  C08  107.85  3.000
 1LN  H11  O10  C09  108.62  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
 1LN  CONST_01  N04  C03  C02  C01    0.00   0.0  0
 1LN  CONST_02  N04  C05  C06  C01    0.00   0.0  0
 1LN  CONST_03  C05  N04  C03  C02    0.00   0.0  0
 1LN  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 1LN  CONST_05  C06  C05  N04  C03    0.00   0.0  0
 1LN  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 1LN  CONST_07  N07  C05  C06  C01  180.00   0.0  0
 1LN  CONST_08  C08  N04  C03  C02  180.00   0.0  0
 1LN  CONST_09  N07  C05  N04  C03  180.00   0.0  0
 1LN  CONST_10  C08  N04  C05  C06  180.00   0.0  0
 1LN  CONST_11  H3   C03  C02  C01  180.00   0.0  0
 1LN  CONST_12  H4   C06  C01  C02  180.00   0.0  0
 1LN  CONST_13  H1   C01  C02  C03  180.00   0.0  0
 1LN  CONST_14  H2   C02  C03  N04  180.00   0.0  0
 1LN  CONST_15  H5   N07  C05  N04  180.00   0.0  0
 1LN  CONST_16  H6   N07  C05  N04    0.00   0.0  0
 1LN  Var_01    C09  C08  N04  C03   93.67  30.0  2
 1LN  Var_02    O10  C09  C08  N04  -60.19  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
 1LN  plan-1  C01  0.020
 1LN  plan-1  C02  0.020
 1LN  plan-1  C03  0.020
 1LN  plan-1  N04  0.020
 1LN  plan-1  C05  0.020
 1LN  plan-1  C06  0.020
 1LN  plan-1  N07  0.020
 1LN  plan-1  C08  0.020
 1LN  plan-1  H1   0.020
 1LN  plan-1  H2   0.020
 1LN  plan-1  H3   0.020
 1LN  plan-1  H4   0.020
 1LN  plan-2  C05  0.020
 1LN  plan-2  N07  0.020
 1LN  plan-2  H5   0.020
 1LN  plan-2  H6   0.020

