# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 08:49:45 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 2-aminopropane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(CO)CO
#
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
 SEL  SEL  "2-AMINO-1,3-PROPANEDIOL"  L-peptide  15  6  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_SEL
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
 SEL  N    N  NH2   0  -0.778  -0.0576   1.4516  -0.1401
 SEL  CA   C  CH1   0  -0.172  -0.0233   0.0506   0.2376
 SEL  CB   C  CH2   0  -0.119  -1.2620  -0.6693  -0.2653
 SEL  OG   O  OH1   0  -0.650  -2.4112  -0.1261   0.3370
 SEL  C    C  CH2   0  -0.127   1.2117  -0.7010  -0.2534
 SEL  OXT  O  OH1   0  -0.655   2.3608  -0.0696   0.2624
 SEL  HN1  H  HNH2  0   0.346   0.7880   1.9079   0.1785
 SEL  HN2  H  HNH2  0   0.333  -0.0470   1.5310  -1.1519
 SEL  HA1  H  HCH1  0   0.238  -0.0266  -0.0087   1.3334
 SEL  HB1  H  HCH2  0   0.177  -1.3070  -0.5863  -1.3616
 SEL  HB2  H  HCH2  0   0.186  -1.1628  -1.7393  -0.0397
 SEL  HOG  H  HOH1  0   0.431  -3.1724  -0.5739  -0.0374
 SEL  H21  H  HCH2  0   0.179   1.1562  -1.7500   0.0680
 SEL  H22  H  HCH2  0   0.176   1.2183  -0.7061  -1.3529
 SEL  HXT  H  HOH1  0   0.435   3.1291  -0.4774  -0.1416

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
 SEL  N    CA   single  1.458  0.019  1.458
 SEL  N    HN1  single  0.890  0.020  1.040
 SEL  N    HN2  single  0.890  0.020  1.040
 SEL  CA   CB   single  1.530  0.020  1.530
 SEL  CA   C    single  1.525  0.021  1.525
 SEL  CA   HA1  single  0.970  0.020  1.090
 SEL  CB   OG   single  1.407  0.020  1.407
 SEL  CB   HB1  single  0.970  0.020  1.090
 SEL  CB   HB2  single  0.970  0.020  1.090
 SEL  OG   HOG  single  0.850  0.020  0.980
 SEL  C    OXT  single  1.409  0.020  1.409
 SEL  C    H21  single  0.970  0.020  1.090
 SEL  C    H22  single  0.970  0.020  1.090
 SEL  OXT  HXT  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
 SEL  HN2  N    HN1  105.66  3.000
 SEL  HN2  N    CA   109.55  3.000
 SEL  HN1  N    CA   109.47  3.000
 SEL  HA1  CA   C    107.28  3.000
 SEL  HA1  CA   CB   107.62  3.000
 SEL  C    CA   CB   110.10  1.900
 SEL  HA1  CA   N    108.17  3.000
 SEL  C    CA   N    111.00  2.800
 SEL  CB   CA   N    110.50  1.700
 SEL  HB2  CB   HB1  106.38  3.000
 SEL  HB2  CB   OG   111.23  3.000
 SEL  HB1  CB   OG   111.36  3.000
 SEL  HB2  CB   CA   108.67  3.000
 SEL  HB1  CB   CA   109.12  3.000
 SEL  OG   CB   CA   109.97  3.000
 SEL  HOG  OG   CB   107.51  3.000
 SEL  H22  C    H21  106.77  3.000
 SEL  H22  C    OXT  111.29  3.000
 SEL  H21  C    OXT  111.22  3.000
 SEL  H22  C    CA   109.19  3.000
 SEL  H21  C    CA   109.58  3.000
 SEL  OXT  C    CA   108.74  3.000
 SEL  HXT  OXT  C    107.98  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
 SEL  Var_01  OG   CB  CA  N     -62.89  30.0  3
 SEL  Var_02  OXT  C   CA  N      58.59  30.0  3
 SEL  Var_03  OXT  C   CA  CB   -177.37  30.0  3
 SEL  Var_04  C    CA  CB  OG    170.95  30.0  2
 SEL  Var_05  HB1  CB  CA  N      59.53  30.0  3
 SEL  Var_06  HB2  CB  CA  N     175.14  30.0  3
 SEL  Var_07  H21  C   CA  N    -179.64  30.0  3
 SEL  Var_08  H22  C   CA  N     -63.02  30.0  3
 SEL  Var_09  HN1  N   CA  CB   -178.27  30.0  3
 SEL  Var_10  HN2  N   CA  CB    -62.85  30.0  3
 SEL  Var_11  H21  C   CA  CB    -55.61  30.0  3
 SEL  Var_12  H22  C   CA  CB     61.01  30.0  3
 SEL  Var_13  HA1  CA  CB  OG     55.09  30.0  2
 SEL  Var_14  HN1  N   CA  C     -55.29  30.0  3
 SEL  Var_15  HN2  N   CA  C      60.13  30.0  3
 SEL  Var_16  HB1  CB  CA  C     -66.63  30.0  3
 SEL  Var_17  HB2  CB  CA  C      48.97  30.0  3
 SEL  Var_18  HA1  CA  C   OXT   -61.30  30.0  3

