# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 18:50:12 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: (2R)-2-azanyl-3-[(1R,2R)-1-hydroxy-1-phosphono-propan-2-yl]sulfanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](SC[C@H](N)C(O)=O)[C@H](O)[P](O)(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
 FFM  FFM  '(2R)-2-azanyl-3-[(1R,2R)-1-hydroxy-1-phosphono-propan-2-yl]sulfanyl-propanoic acid'  L-peptide  26  15  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_FFM
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
 FFM  C    C  C      0   0.380  56.6248  39.2824  154.5745
 FFM  N    N  NH2    0  -0.838  57.2142  41.5771  155.3179
 FFM  O    O  O      0  -0.606  57.2131  39.3981  153.4820
 FFM  C1   C  CH1    0  -0.349  54.4395  44.0913  154.3153
 FFM  P1   P  P      0   1.168  56.6766  45.3025  155.9226
 FFM  C2   C  CH1    0  -0.179  54.8886  45.1537  155.3226
 FFM  O2   O  OP    -1  -0.888  56.5733  46.7489  156.4703
 FFM  C3   C  CH3    0  -0.649  55.2945  43.9260  153.0748
 FFM  O3   O  O      0  -0.871  57.6212  45.1885  154.7254
 FFM  O4   O  OP    -1  -0.865  56.8925  44.2398  157.0089
 FFM  CA   C  CH1    0  -0.149  56.1468  40.5952  155.2538
 FFM  CB   C  CH2    0  -0.560  54.9817  41.1442  154.4351
 FFM  SG   S  S2     0  -0.083  54.1058  42.5250  155.2400
 FFM  OXT  O  OC    -1  -0.609  56.3505  38.2197  155.1683
 FFM  H    H  HNH2   0   0.353  56.9212  42.3896  155.8592
 FFM  H2   H  HNH2   0   0.324  58.0025  41.1861  155.8194
 FFM  H1   H  HCH1   0   0.236  53.4439  44.3961  153.9751
 FFM  H20  H  HCH1   0   0.149  54.2768  44.9883  156.2292
 FFM  H3   H  HCH3   0   0.227  55.4372  44.9035  152.6135
 FFM  H3A  H  HCH3   0   0.225  56.2765  43.5198  153.2983
 FFM  H3B  H  HCH3   0   0.213  54.8006  43.2858  152.3429
 FFM  HA   H  HCH1   0   0.166  55.7532  40.3255  156.2458
 FFM  HB2  H  HCH2   0   0.261  55.3272  41.4443  153.4473
 FFM  HB3  H  HCH2   0   0.254  54.2335  40.3617  154.2928
 FFM  O1   O  OH1    0  -0.723  54.5624  46.4281  154.7721
 FFM  HO1  H  HOH1   0   0.415  55.1690  47.0087  155.2756

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
 FFM  C   CA   single  1.525  0.021  1.525
 FFM  C   OXT  deloc   1.248  0.020  1.248
 FFM  N   H    single  0.860  0.020  0.860
 FFM  N   H2   single  0.890  0.020  1.040
 FFM  O   C    deloc   1.231  0.020  1.231
 FFM  C1  SG   single  1.849  0.020  1.849
 FFM  C1  C2   single  1.531  0.020  1.531
 FFM  C1  H1   single  0.970  0.020  1.090
 FFM  O1  C2   single  1.426  0.020  1.426
 FFM  O1  HO1  single  0.850  0.020  0.980
 FFM  P1  O4   deloc   1.535  0.020  1.535
 FFM  P1  O2   deloc   1.550  0.020  1.550
 FFM  C2  P1   single  1.892  0.020  1.892
 FFM  C2  H20  single  0.970  0.020  1.090
 FFM  C3  C1   single  1.516  0.020  1.516
 FFM  C3  H3   single  0.970  0.020  1.090
 FFM  C3  H3A  single  0.970  0.020  1.090
 FFM  C3  H3B  single  0.970  0.020  1.090
 FFM  O3  P1   deloc   1.529  0.020  1.529
 FFM  CA  N    single  1.458  0.019  1.458
 FFM  CA  HA   single  0.970  0.020  0.970
 FFM  CB  CA   single  1.530  0.020  1.530
 FFM  CB  SG   single  1.823  0.020  1.823
 FFM  CB  HB2  single  0.970  0.020  1.090
 FFM  CB  HB3  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
 FFM  OXT  C   CA   116.36  3.000
 FFM  OXT  C   O    126.87  3.000
 FFM  CA   C   O    120.80  1.700
 FFM  H2   N   H    105.58  3.000
 FFM  H2   N   CA   109.45  3.000
 FFM  H    N   CA   114.00  3.000
 FFM  H1   C1  SG   103.12  3.000
 FFM  H1   C1  C3   106.79  3.000
 FFM  SG   C1  C3   114.75  3.000
 FFM  C3   C1  C2   116.65  3.000
 FFM  H1   C1  C2   106.13  3.000
 FFM  SG   C1  C2   108.16  3.000
 FFM  O4   P1  O3   114.56  3.000
 FFM  O3   P1  O2   112.79  3.000
 FFM  O4   P1  O2   113.91  3.000
 FFM  O3   P1  C2   109.25  3.000
 FFM  O2   P1  C2    97.03  3.000
 FFM  O4   P1  C2   107.64  3.000
 FFM  H20  C2  P1   105.94  3.000
 FFM  H20  C2  O1   108.87  3.000
 FFM  P1   C2  O1   105.57  3.000
 FFM  H20  C2  C1   105.85  3.000
 FFM  P1   C2  C1   122.71  3.000
 FFM  O1   C2  C1   107.40  3.000
 FFM  H3B  C3  H3A  109.15  3.000
 FFM  H3B  C3  H3   107.55  3.000
 FFM  H3A  C3  H3   107.70  3.000
 FFM  H3B  C3  C1   110.97  3.000
 FFM  H3A  C3  C1   112.49  3.000
 FFM  H3   C3  C1   108.81  3.000
 FFM  HA   CA  CB   109.00  3.000
 FFM  CB   CA  N    110.50  1.700
 FFM  HA   CA  N    110.00  3.000
 FFM  CB   CA  C    110.10  1.900
 FFM  HA   CA  C    109.00  3.000
 FFM  N    CA  C    111.00  2.800
 FFM  HB3  CB  HB2  107.27  3.000
 FFM  HB3  CB  SG   105.74  3.000
 FFM  HB2  CB  SG   110.14  3.000
 FFM  HB3  CB  CA   109.59  3.000
 FFM  HB2  CB  CA   110.09  3.000
 FFM  SG   CB  CA   113.74  3.000
 FFM  CB   SG  C1   109.52  3.000
 FFM  HO1  O1  C2   100.94  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
 FFM  Var_01  CA  CB  SG  C1  110.39  30.0  1

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
 FFM  chir_01  C1  SG  C2  C3  negativ
 FFM  chir_02  C2  P1  O1  C1  negativ
 FFM  chir_03  CA  N   C   CB  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
 FFM  plan-1  C    0.020
 FFM  plan-1  O    0.020
 FFM  plan-1  CA   0.020
 FFM  plan-1  OXT  0.020

