# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:15:46 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: nitrilo-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCSC#N)C(O)=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
 4CY  4CY  'nitrilo-L-methionine     '  L-peptide  17  10  .  2012-08-28  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CY
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
 4CY  C     C  C      0   0.419  65.1309  17.4033  26.9049
 4CY  N     N  NH2    0  -0.798  64.4004  15.0466  27.2473
 4CY  O     O  O      0  -0.579  64.7089  17.2772  25.7451
 4CY  CA    C  CH1    0  -0.201  65.0548  16.1945  27.8591
 4CY  CB    C  CH2    0  -0.407  66.4409  15.7453  28.3402
 4CY  CCS   C  CSP    0  -0.035  67.3020  17.6368  31.3599
 4CY  SD    S  S2     0   0.123  66.6048  18.0809  29.8819
 4CY  CG    C  CH2    0  -0.567  67.4010  16.8288  28.7914
 4CY  NSC   N  NS     0  -0.286  67.7387  17.3849  32.4011
 4CY  OXT   O  OC    -1  -0.598  65.6095  18.4453  27.4169
 4CY  HN    H  HNH2   0   0.332  64.1476  14.3860  27.9724
 4CY  HB    H  HCH2   0   0.236  66.3066  15.0228  29.1503
 4CY  HBA   H  HCH2   0   0.240  66.9330  15.2075  27.5238
 4CY  HG    H  HCH2   0   0.293  68.2445  16.4007  29.3302
 4CY  HGA   H  HCH2   0   0.291  67.7944  17.4018  27.9574
 4CY  HNXT  H  HNH2   0   0.334  63.5317  15.3444  26.8237
 4CY  H8    H  HCH1   0   0.203  64.5093  16.5544  28.7454

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
 4CY  C    CA    single  1.525  0.021  1.525
 4CY  N    HN    single  0.890  0.020  1.040
 4CY  O    C     deloc   1.231  0.020  1.231
 4CY  CA   N     single  1.458  0.019  1.458
 4CY  CA   CB    single  1.530  0.020  1.530
 4CY  CB   CG    single  1.516  0.020  1.516
 4CY  CB   HB    single  0.970  0.020  1.090
 4CY  CB   HBA   single  0.970  0.020  1.090
 4CY  CCS  NSC   triple  1.157  0.020  1.157
 4CY  SD   CCS   single  1.693  0.020  1.693
 4CY  CG   SD    single  1.841  0.020  1.841
 4CY  CG   HG    single  0.970  0.020  1.090
 4CY  CG   HGA   single  0.970  0.020  1.090
 4CY  OXT  C     deloc   1.256  0.020  1.256
 4CY  N    HNXT  single  0.890  0.020  1.040
 4CY  CA   H8    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
 4CY  OXT   C    CA   114.65  3.000
 4CY  OXT   C    O    126.52  3.000
 4CY  CA    C    O    120.80  1.700
 4CY  HNXT  N    HN   106.11  3.000
 4CY  HNXT  N    CA   109.26  3.000
 4CY  HN    N    CA   109.00  3.000
 4CY  H8    CA   CB   106.91  3.000
 4CY  H8    CA   N    111.91  3.000
 4CY  CB    CA   N    110.50  1.700
 4CY  H8    CA   C    105.45  3.000
 4CY  CB    CA   C    110.10  1.900
 4CY  N     CA   C    111.00  2.800
 4CY  HBA   CB   HB   106.45  3.000
 4CY  HBA   CB   CG   106.76  3.000
 4CY  HB    CB   CG   109.23  3.000
 4CY  HBA   CB   CA   108.43  3.000
 4CY  HB    CB   CA   108.34  3.000
 4CY  CG    CB   CA   117.13  3.000
 4CY  NSC   CCS  SD   180.00  3.000
 4CY  CG    SD   CCS   99.24  3.000
 4CY  HGA   CG   HG   107.88  3.000
 4CY  HGA   CG   SD   104.64  3.000
 4CY  HG    CG   SD   108.02  3.000
 4CY  HGA   CG   CB   112.21  3.000
 4CY  HG    CG   CB   110.90  3.000
 4CY  SD    CG   CB   112.85  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
 4CY  Var_01  SD  CG  CB  CA  44.89  30.0  3

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
 4CY  chir_01  CA  C  N  CB  negativ

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
 4CY  plan-1  C    0.020
 4CY  plan-1  O    0.020
 4CY  plan-1  CA   0.020
 4CY  plan-1  OXT  0.020

