# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:42:02 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-methyl-6-propylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(C)cc(N)n1
#
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
 AS3  AS3  4-methyl-6-propylpyridin-2-amine  ligand  25  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AS3
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
 AS3  N8    N  NH2   0  -0.839  -1.6159  -2.6090  -0.2237
 AS3  C1    C  CR6   0   0.438  -1.2290  -1.2999  -0.1669
 AS3  N6    N  N     0  -0.484   0.0471  -1.0365  -0.4267
 AS3  C5    C  CR6   0   0.276   0.4516   0.2358  -0.4349
 AS3  C9    C  CH2   0  -0.482   1.9138   0.4643  -0.6879
 AS3  C10   C  CH2   0  -0.421   2.7809   0.0327   0.4964
 AS3  C11   C  CH3   0  -0.666   4.2635   0.2553   0.2374
 AS3  C4    C  CR16  0  -0.435  -0.4057   1.2932  -0.1852
 AS3  C3    C  CR6   0   0.205  -1.7504   1.0282   0.0973
 AS3  C7    C  CH3   0  -0.726  -2.7104   2.1486   0.3569
 AS3  C2    C  CR16  0  -0.447  -2.1648  -0.2880   0.1089
 AS3  HN81  H  HNH2  0   0.387  -2.4589  -2.8661   0.2620
 AS3  HN82  H  HNH2  0   0.378  -0.8785  -3.2907  -0.1511
 AS3  H91   H  HCH2  0   0.232   2.0906   1.5216  -0.9017
 AS3  H92   H  HCH2  0   0.234   2.2191  -0.0942  -1.5780
 AS3  H101  H  HCH2  0   0.222   2.5940  -1.0223   0.7113
 AS3  H102  H  HCH2  0   0.220   2.4725   0.5878   1.3871
 AS3  H111  H  HCH3  0   0.219   4.4745   1.3068   0.0346
 AS3  H112  H  HCH3  0   0.229   4.8668  -0.0451   1.0946
 AS3  H113  H  HCH3  0   0.219   4.6038  -0.3207  -0.6252
 AS3  H4    H  HCR6  0   0.241  -0.0362   2.3112  -0.2016
 AS3  H71   H  HCH3  0   0.254  -2.9895   2.6355  -0.5797
 AS3  H72   H  HCH3  0   0.246  -3.6248   1.7969   0.8325
 AS3  H73   H  HCH3  0   0.248  -2.2646   2.9126   0.9939
 AS3  H2    H  HCR6  0   0.254  -3.1948  -0.5441   0.3266

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
 AS3  N8   C1    single    1.366  0.020  1.366
 AS3  N8   HN81  single    0.890  0.020  1.040
 AS3  N8   HN82  single    0.890  0.020  1.040
 AS3  C1   N6    aromatic  1.329  0.020  1.329
 AS3  C1   C2    aromatic  1.406  0.020  1.406
 AS3  N6   C5    aromatic  1.335  0.020  1.335
 AS3  C5   C9    single    1.501  0.020  1.501
 AS3  C5   C4    aromatic  1.384  0.020  1.384
 AS3  C9   C10   single    1.530  0.020  1.530
 AS3  C9   H91   single    0.970  0.020  1.090
 AS3  C9   H92   single    0.970  0.020  1.090
 AS3  C10  C11   single    1.521  0.020  1.521
 AS3  C10  H101  single    0.970  0.020  1.090
 AS3  C10  H102  single    0.970  0.020  1.090
 AS3  C11  H111  single    0.970  0.020  1.090
 AS3  C11  H112  single    0.970  0.020  1.090
 AS3  C11  H113  single    0.970  0.020  1.090
 AS3  C4   C3    aromatic  1.399  0.020  1.399
 AS3  C4   H4    single    0.930  0.020  1.080
 AS3  C3   C7    single    1.498  0.020  1.498
 AS3  C3   C2    aromatic  1.380  0.020  1.380
 AS3  C7   H71   single    0.970  0.020  1.090
 AS3  C7   H72   single    0.970  0.020  1.090
 AS3  C7   H73   single    0.970  0.020  1.090
 AS3  C2   H2    single    0.930  0.020  1.080

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
 AS3  HN82  N8   HN81  113.94  3.000
 AS3  HN82  N8   C1    116.00  3.000
 AS3  HN81  N8   C1    117.51  3.000
 AS3  C2    C1   N6    122.35  3.000
 AS3  C2    C1   N8    120.63  3.000
 AS3  N6    C1   N8    116.99  3.000
 AS3  C5    N6   C1    118.76  3.000
 AS3  C4    C5   C9    121.15  3.000
 AS3  C4    C5   N6    122.64  3.000
 AS3  C9    C5   N6    116.18  3.000
 AS3  H92   C9   H91   106.83  3.000
 AS3  H92   C9   C10   109.12  3.000
 AS3  H91   C9   C10   109.43  3.000
 AS3  H92   C9   C5    109.33  3.000
 AS3  H91   C9   C5    109.74  3.000
 AS3  C10   C9   C5    112.24  3.000
 AS3  H102  C10  H101  106.35  3.000
 AS3  H102  C10  C11   109.82  3.000
 AS3  H101  C10  C11   109.96  3.000
 AS3  H102  C10  C9    109.11  3.000
 AS3  H101  C10  C9    109.13  3.000
 AS3  C11   C10  C9    112.28  3.000
 AS3  H113  C11  H112  107.65  3.000
 AS3  H113  C11  H111  107.54  3.000
 AS3  H112  C11  H111  107.73  3.000
 AS3  H113  C11  C10   111.17  3.000
 AS3  H112  C11  C10   111.41  3.000
 AS3  H111  C11  C10   111.16  3.000
 AS3  H4    C4   C3    120.59  3.000
 AS3  H4    C4   C5    120.27  3.000
 AS3  C3    C4   C5    119.14  3.000
 AS3  C2    C3   C7    121.29  3.000
 AS3  C2    C3   C4    118.09  3.000
 AS3  C7    C3   C4    120.61  3.000
 AS3  H73   C7   H72   108.33  3.000
 AS3  H73   C7   H71   107.06  3.000
 AS3  H72   C7   H71   107.70  3.000
 AS3  H73   C7   C3    111.30  3.000
 AS3  H72   C7   C3    111.85  3.000
 AS3  H71   C7   C3    110.40  3.000
 AS3  H2    C2   C3    120.84  3.000
 AS3  H2    C2   C1    120.14  3.000
 AS3  C3    C2   C1    119.02  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
 AS3  CONST_01  C4    C5   N6   C1    0.00   0.0  0
 AS3  CONST_02  C4    C3   C2   C1    0.00   0.0  0
 AS3  CONST_03  C3    C2   C1   N6    0.00   0.0  0
 AS3  CONST_04  C3    C4   C5   N6    0.00   0.0  0
 AS3  CONST_05  C2    C1   N6   C5    0.00   0.0  0
 AS3  CONST_06  C2    C3   C4   C5    0.00   0.0  0
 AS3  CONST_07  C5    N6   C1   N8  180.00   0.0  0
 AS3  CONST_08  C3    C2   C1   N8  180.00   0.0  0
 AS3  CONST_09  C9    C5   N6   C1  180.00   0.0  0
 AS3  CONST_10  C7    C3   C2   C1  180.00   0.0  0
 AS3  CONST_11  C7    C3   C4   C5  180.00   0.0  0
 AS3  CONST_12  C3    C4   C5   C9  180.00   0.0  0
 AS3  CONST_13  H2    C2   C1   N6  180.00   0.0  0
 AS3  CONST_14  H4    C4   C5   N6  180.00   0.0  0
 AS3  Var_01    C10   C9   C5   N6  -71.11  30.0  2
 AS3  Var_02    H71   C7   C3   C4   76.42  30.0  2
 AS3  Var_03    C11   C10  C9   C5  179.62  30.0  3
 AS3  Var_04    H111  C11  C10  C9   59.12  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
 AS3  plan-1  N8    0.020
 AS3  plan-1  C1    0.020
 AS3  plan-1  N6    0.020
 AS3  plan-1  C5    0.020
 AS3  plan-1  C9    0.020
 AS3  plan-1  C4    0.020
 AS3  plan-1  C3    0.020
 AS3  plan-1  C7    0.020
 AS3  plan-1  C2    0.020
 AS3  plan-1  H4    0.020
 AS3  plan-1  H2    0.020
 AS3  plan-2  N8    0.020
 AS3  plan-2  C1    0.020
 AS3  plan-2  HN81  0.020
 AS3  plan-2  HN82  0.020

