# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:27:13 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: N-formyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](NC=O)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
 FME  FME  'N-formyl-L-methionine    '  L-peptide  21  11  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FME
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
 FME  N    N  NH1    0  -0.562  23.4370  -5.7950  5.0979
 FME  CN   C  C1     0   0.241  23.2699  -6.7795  4.2120
 FME  O1   O  O      0  -0.499  22.2539  -7.0124  3.5762
 FME  CA   C  CH1    0  -0.221  22.4793  -4.7456  5.3556
 FME  CB   C  CH2    0  -0.454  22.4638  -4.4085  6.8474
 FME  CG   C  CH2    0  -0.532  22.1973  -5.5934  7.7631
 FME  SD   S  S2     0  -0.057  20.5694  -6.3253  7.4210
 FME  CE   C  CH3    0  -0.760  20.5476  -7.6113  8.6878
 FME  C    C  C      0   0.420  22.7210  -3.4755  4.4867
 FME  O    O  O      0  -0.587  23.6030  -3.5362  3.6157
 FME  OXT  O  OC    -1  -0.604  21.9742  -2.5129  4.7500
 FME  H    H  HNH1   0   0.391  24.3696  -5.6709  5.4615
 FME  HCN  H  H      0   0.185  24.1741  -7.4021  4.1194
 FME  HA   H  HCH1   0   0.247  21.4969  -5.1373  5.0778
 FME  HB2  H  HCH2   0   0.241  23.4294  -3.9786  7.1346
 FME  HB3  H  HCH2   0   0.245  21.7185  -3.6329  7.0198
 FME  HG2  H  HCH2   0   0.254  22.9625  -6.3623  7.6415
 FME  HG3  H  HCH2   0   0.265  22.2196  -5.2651  8.8042
 FME  HE1  H  HCH3   0   0.270  19.6123  -8.1596  8.5906
 FME  HE2  H  HCH3   0   0.259  21.3746  -8.3074  8.5536
 FME  HE3  H  HCH3   0   0.258  20.5980  -7.1818  9.6876

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
 FME  N   CN   single  1.335  0.020  1.335
 FME  N   CA   single  1.458  0.019  1.458
 FME  N   H    single  0.860  0.020  0.860
 FME  CN  O1   double  1.221  0.020  1.221
 FME  CN  HCN  single  0.930  0.020  1.080
 FME  CA  CB   single  1.530  0.020  1.530
 FME  CA  C    single  1.525  0.021  1.525
 FME  CA  HA   single  0.970  0.020  0.970
 FME  CB  CG   single  1.521  0.020  1.521
 FME  CB  HB2  single  0.970  0.020  1.090
 FME  CB  HB3  single  0.970  0.020  1.090
 FME  CG  SD   single  1.817  0.020  1.817
 FME  CG  HG2  single  0.970  0.020  1.090
 FME  CG  HG3  single  0.970  0.020  1.090
 FME  SD  CE   single  1.805  0.020  1.805
 FME  CE  HE1  single  0.970  0.020  1.090
 FME  CE  HE2  single  0.970  0.020  1.090
 FME  CE  HE3  single  0.970  0.020  1.090
 FME  C   O    deloc   1.231  0.020  1.231
 FME  C   OXT  deloc   1.246  0.020  1.246

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
 FME  H    N   CA   114.00  3.000
 FME  H    N   CN   116.46  3.000
 FME  CA   N   CN   124.85  3.000
 FME  HCN  CN  O1   122.10  3.000
 FME  HCN  CN  N    111.71  3.000
 FME  O1   CN  N    126.18  3.000
 FME  HA   CA  C    110.00  3.000
 FME  HA   CA  CB   109.00  3.000
 FME  C    CA  CB   110.10  1.900
 FME  HA   CA  N    110.00  3.000
 FME  C    CA  N    111.00  2.800
 FME  CB   CA  N    110.50  1.700
 FME  HB3  CB  HB2  106.39  3.000
 FME  HB3  CB  CG   109.85  3.000
 FME  HB2  CB  CG   107.60  3.000
 FME  HB3  CB  CA   108.56  3.000
 FME  HB2  CB  CA   109.47  3.000
 FME  CG   CB  CA   114.67  3.000
 FME  HG3  CG  HG2  107.68  3.000
 FME  HG3  CG  SD   108.59  3.000
 FME  HG2  CG  SD   108.86  3.000
 FME  HG3  CG  CB   109.65  3.000
 FME  HG2  CG  CB   111.03  3.000
 FME  SD   CG  CB   110.94  3.000
 FME  CE   SD  CG    99.54  3.000
 FME  HE3  CE  HE2  109.26  3.000
 FME  HE3  CE  HE1  108.68  3.000
 FME  HE2  CE  HE1  108.63  3.000
 FME  HE3  CE  SD   111.26  3.000
 FME  HE2  CE  SD   111.08  3.000
 FME  HE1  CE  SD   107.85  3.000
 FME  OXT  C   O    127.72  3.000
 FME  OXT  C   CA   114.76  3.000
 FME  O    C   CA   120.80  1.700

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
 FME  CONST_01  CA   N   CN  O1     0.00   0.0  0
 FME  CONST_02  H    N   CN  O1   180.00   0.0  0
 FME  Var_01    SD   CG  CB  CA   -60.93  30.0  3
 FME  Var_02    HE1  CE  SD  CG  -179.01  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
 FME  chir_01  CA  N  CB  C  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
 FME  plan-1  N    0.020
 FME  plan-1  CN   0.020
 FME  plan-1  O1   0.020
 FME  plan-1  CA   0.020
 FME  plan-1  H    0.020
 FME  plan-1  HCN  0.020
 FME  plan-2  CA   0.020
 FME  plan-2  C    0.020
 FME  plan-2  O    0.020
 FME  plan-2  OXT  0.020

