# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 00:51:54 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 3-selanyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[SeH])C(N)=O
#
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
 9OW  9OW  "3-selanyl-L-alaninamide"
  L-peptide  15  7  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9OW
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
 9OW  N     N   NH2   0  -0.771  -6.6129  -9.1466  -0.5378
 9OW  CA    C   CH1   0  -0.219  -5.3289  -8.7055  -1.0394
 9OW  C     C   C     0   0.513  -4.3660  -8.2529   0.0599
 9OW  O     O   O     0  -0.481  -4.7268  -7.4466   0.9080
 9OW  CB    C   CH2   0  -0.557  -5.4860  -7.5864  -2.0642
 9OW  NB    N   NH2   0  -0.796  -3.1334  -8.7691   0.0081
 9OW  SE    SE  SE    0  -0.206  -6.2440  -5.9336  -1.2877
 9OW  H2    H   HNH2  0   0.355  -6.4916  -9.9798   0.0245
 9OW  H     H   HNH2  0   0.348  -7.0097  -8.4458   0.0766
 9OW  HA    H   HCH1  0   0.271  -4.8859  -9.5436  -1.5862
 9OW  HB2   H   HCH2  0   0.287  -6.1636  -7.9237  -2.8478
 9OW  HB3   H   HCH2  0   0.275  -4.5222  -7.3551  -2.5184
 9OW  HNB2  H   HNH2  0   0.400  -2.4338  -8.4967   0.6804
 9OW  HNB1  H   HNH2  0   0.409  -2.8670  -9.4414  -0.6908
 9OW  HE    H   H     0   0.175  -6.8843  -5.5216  -2.5292

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
 9OW  CB  SE    single  1.977  0.020  1.977
 9OW  CB  CA    single  1.521  0.033  1.521
 9OW  CA  N     single  1.458  0.019  1.458
 9OW  CA  C     single  1.525  0.021  1.525
 9OW  NB  C     single  1.337  0.020  1.337
 9OW  C   O     double  1.231  0.020  1.231
 9OW  N   H2    single  0.868  0.020  1.013
 9OW  N   H     single  0.860  0.020  0.860
 9OW  CA  HA    single  0.970  0.020  0.970
 9OW  CB  HB2   single  0.939  0.020  1.096
 9OW  CB  HB3   single  0.939  0.020  1.096
 9OW  NB  HNB2  single  0.868  0.020  1.013
 9OW  NB  HNB1  single  0.868  0.020  1.013
 9OW  SE  HE    single  1.444  0.020  1.000

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
 9OW  H     N   H2    106.22  3.000
 9OW  H     N   CA    114.00  3.000
 9OW  H2    N   CA    109.70  3.000
 9OW  HA    CA  CB    109.00  3.000
 9OW  HA    CA  C     110.00  3.000
 9OW  CB    CA  C     110.50  1.500
 9OW  HA    CA  N     110.00  3.000
 9OW  C     CA  N     111.00  2.800
 9OW  CB    CA  N     110.40  1.500
 9OW  NB    C   O     123.54  3.000
 9OW  O     C   CA    120.80  1.700
 9OW  NB    C   CA    115.99  3.000
 9OW  HB3   CB  HB2   108.41  3.000
 9OW  HB3   CB  SE    108.98  3.000
 9OW  HB2   CB  SE    107.63  3.000
 9OW  HB3   CB  CA    110.15  3.000
 9OW  HB2   CB  CA    108.67  3.000
 9OW  SE    CB  CA    112.88  3.000
 9OW  HNB1  NB  HNB2  117.41  3.000
 9OW  HNB1  NB  C     121.94  3.000
 9OW  HNB2  NB  C     120.65  3.000
 9OW  HE    SE  CB     94.03  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
 9OW  CONST_01  HNB2  NB  C  CA  180.00  0.0  0
 9OW  CONST_02  HNB1  NB  C  CA    0.00  0.0  0
 9OW  CONST_03  HNB2  NB  C  O     0.00  0.0  0
 9OW  CONST_04  HNB1  NB  C  O   180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9OW  chir_01  CA  CB  N  C  positiv

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
 9OW  plan-1  CA    0.020
 9OW  plan-1  C     0.020
 9OW  plan-1  O     0.020
 9OW  plan-1  NB    0.020
 9OW  plan-1  HNB2  0.020
 9OW  plan-1  HNB1  0.020

