# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:29:58 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN
#
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
 LYT  LYT  'butan-1-amine            '  ligand  16  5  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LYT
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
 LYT  C1   C  CH2   0  -0.271   0.5201  -0.0239  -1.2358
 LYT  N    N  NH2   0  -0.801  -0.3326   0.0404  -2.4151
 LYT  C2   C  CH2   0  -0.419  -0.3070   0.0233   0.0396
 LYT  C3   C  CH2   0  -0.424   0.5431  -0.0442   1.3023
 LYT  C4   C  CH3   0  -0.660  -0.2907   0.0197   2.5746
 LYT  H11  H  HCH2  0   0.210   1.1946   0.8370  -1.2541
 LYT  H12  H  HCH2  0   0.185   1.1636  -0.9160  -1.2087
 LYT  HN1  H  HNH2  0   0.344   0.2414   0.0393  -3.2486
 LYT  HN2  H  HNH2  0   0.336  -0.8867  -0.8060  -2.4680
 LYT  H21  H  HCH2  0   0.208  -1.0202  -0.8093   0.0400
 LYT  H22  H  HCH2  0   0.210  -0.9048   0.9408   0.0448
 LYT  H31  H  HCH2  0   0.212   1.2663   0.7771   1.2968
 LYT  H32  H  HCH2  0   0.212   1.1321  -0.9668   1.2957
 LYT  H41  H  HCH3  0   0.226   0.3328  -0.0295   3.4681
 LYT  H42  H  HCH3  0   0.216  -0.8634   0.9480   2.6221
 LYT  H43  H  HCH3  0   0.216  -1.0015  -0.8075   2.6214

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
 LYT  C1  N    single  1.457  0.020  1.457
 LYT  C1  C2   single  1.521  0.020  1.521
 LYT  C1  H11  single  0.970  0.020  1.090
 LYT  C1  H12  single  0.970  0.020  1.090
 LYT  N   HN1  single  0.890  0.020  1.040
 LYT  N   HN2  single  0.890  0.020  1.040
 LYT  C2  C3   single  1.524  0.020  1.524
 LYT  C2  H21  single  0.970  0.020  1.090
 LYT  C2  H22  single  0.970  0.020  1.090
 LYT  C3  C4   single  1.522  0.020  1.522
 LYT  C3  H31  single  0.970  0.020  1.090
 LYT  C3  H32  single  0.970  0.020  1.090
 LYT  C4  H41  single  0.970  0.020  1.090
 LYT  C4  H42  single  0.970  0.020  1.090
 LYT  C4  H43  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
 LYT  H12  C1  H11  106.14  3.000
 LYT  H12  C1  C2   108.82  3.000
 LYT  H11  C1  C2   108.96  3.000
 LYT  H12  C1  N    113.46  3.000
 LYT  H11  C1  N    108.22  3.000
 LYT  C2   C1  N    111.05  3.000
 LYT  HN2  N   HN1  105.45  3.000
 LYT  HN2  N   C1   109.00  3.000
 LYT  HN1  N   C1   109.55  3.000
 LYT  H22  C2  H21  106.33  3.000
 LYT  H22  C2  C3   109.74  3.000
 LYT  H21  C2  C3   109.20  3.000
 LYT  H22  C2  C1   109.08  3.000
 LYT  H21  C2  C1   109.30  3.000
 LYT  C3   C2  C1   112.97  3.000
 LYT  H32  C3  H31  106.08  3.000
 LYT  H32  C3  C4   109.58  3.000
 LYT  H31  C3  C4   109.54  3.000
 LYT  H32  C3  C2   109.43  3.000
 LYT  H31  C3  C2   109.34  3.000
 LYT  C4   C3  C2   112.66  3.000
 LYT  H43  C4  H42  107.51  3.000
 LYT  H43  C4  H41  107.63  3.000
 LYT  H42  C4  H41  107.62  3.000
 LYT  H43  C4  C3   111.13  3.000
 LYT  H42  C4  C3   111.06  3.000
 LYT  H41  C4  C3   111.70  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
 LYT  Var_01  C4   C3  C2  C1   179.34  30.0  3
 LYT  Var_02  C3   C2  C1  N    179.88  30.0  3
 LYT  Var_03  HN1  N   C1  C2   178.08  30.0  3
 LYT  Var_04  H41  C4  C3  C2  -179.98  30.0  3

