# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:01:58 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: N~2~-phosphono-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P](O)(O)=O)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
 0FA  0FA  N~2~-phosphono-L-leucinamide  peptide  26  13  .  2019-03-22  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FA
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
 0FA  C     C  C      0   0.506  53.7353  17.0749  -4.0923
 0FA  N     N  NH1    0  -0.809  51.6434  18.2327  -4.5840
 0FA  O     O  O      0  -0.508  54.9585  17.1231  -4.0374
 0FA  P     P  P      0   1.181  51.8233  18.9055  -6.2242
 0FA  N1    N  NH2    0  -0.796  53.0484  15.9391  -4.3096
 0FA  O1    O  OP    -1  -0.903  52.0543  20.4096  -6.0468
 0FA  O2    O  OP    -1  -0.891  53.0439  18.1501  -6.7559
 0FA  O3    O  O      0  -0.898  50.4929  18.5548  -6.8879
 0FA  CA    C  CH1    0  -0.149  52.8516  18.2775  -3.7861
 0FA  CB    C  CH2    0  -0.432  52.4815  18.2785  -2.2948
 0FA  CG    C  CH1    0  -0.235  53.6167  18.2864  -1.2726
 0FA  CD1   C  CH3    0  -0.655  54.5294  19.4979  -1.4317
 0FA  CD2   C  CH3    0  -0.647  53.0283  18.2435   0.1349
 0FA  HN    H  HNH1   0   0.321  50.8957  18.7064  -4.0886
 0FA  HN1   H  HNH2   0   0.377  53.5297  15.1190  -4.6398
 0FA  HN1A  H  HNH2   0   0.384  52.0803  16.0576  -4.5685
 0FA  HA    H  HCH1   0   0.198  53.4635  19.1671  -3.9918
 0FA  HB    H  HCH2   0   0.216  51.8601  19.1663  -2.1208
 0FA  HBA   H  HCH2   0   0.217  51.8323  17.4162  -2.1074
 0FA  HG    H  HCH1   0   0.215  54.2227  17.3843  -1.4046
 0FA  HD1   H  HCH3   0   0.220  55.2925  19.5187  -0.6513
 0FA  HD1A  H  HCH3   0   0.226  55.0441  19.4972  -2.3917
 0FA  HD1B  H  HCH3   0   0.208  53.9583  20.4272  -1.3594
 0FA  HD2   H  HCH3   0   0.222  53.8129  18.1992   0.8920
 0FA  HD2A  H  HCH3   0   0.210  52.4263  19.1336   0.3339
 0FA  HD2B  H  HCH3   0   0.221  52.3848  17.3723   0.2718

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
 0FA  N1   C     single  1.345  0.020  1.345
 0FA  C    O     double  1.231  0.020  1.231
 0FA  C    CA    single  1.525  0.021  1.525
 0FA  P    N     single  1.782  0.020  1.782
 0FA  N    CA    single  1.458  0.019  1.458
 0FA  N    HN    single  0.890  0.020  1.040
 0FA  O3   P     deloc   1.528  0.020  1.528
 0FA  O2   P     deloc   1.531  0.020  1.531
 0FA  P    O1    deloc   1.532  0.020  1.532
 0FA  N1   HN1   single  0.890  0.020  1.040
 0FA  N1   HN1A  single  0.890  0.020  1.040
 0FA  CA   CB    single  1.521  0.033  1.521
 0FA  CA   HA    single  0.970  0.020  0.970
 0FA  CB   CG    single  1.528  0.020  1.528
 0FA  CB   HB    single  0.970  0.020  1.090
 0FA  CB   HBA   single  0.970  0.020  1.090
 0FA  CD1  CG    single  1.525  0.020  1.525
 0FA  CG   CD2   single  1.526  0.020  1.526
 0FA  CG   HG    single  0.970  0.020  1.090
 0FA  CD1  HD1   single  0.970  0.020  1.090
 0FA  CD1  HD1A  single  0.970  0.020  1.090
 0FA  CD1  HD1B  single  0.970  0.020  1.090
 0FA  CD2  HD2   single  0.970  0.020  1.090
 0FA  CD2  HD2A  single  0.970  0.020  1.090
 0FA  CD2  HD2B  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
 0FA  CA    C    N1    113.76  3.000
 0FA  CA    C    O     120.80  1.700
 0FA  N1    C    O     123.38  3.000
 0FA  HN    N    CA    109.35  3.000
 0FA  HN    N    P     110.35  3.000
 0FA  CA    N    P     114.27  3.000
 0FA  O3    P    O2    115.48  3.000
 0FA  O2    P    O1    113.86  3.000
 0FA  O3    P    O1    114.02  3.000
 0FA  O1    P    N     106.22  3.000
 0FA  O2    P    N     102.35  3.000
 0FA  O3    P    N     103.02  3.000
 0FA  HN1A  N1   HN1   118.05  3.000
 0FA  HN1A  N1   C     115.61  3.000
 0FA  HN1   N1   C     119.79  3.000
 0FA  HA    CA   CB    109.00  3.000
 0FA  HA    CA   N     110.00  3.000
 0FA  CB    CA   N     110.40  1.500
 0FA  HA    CA   C     110.00  3.000
 0FA  CB    CA   C     110.50  1.500
 0FA  N     CA   C     111.00  2.800
 0FA  HBA   CB   HB    105.91  3.000
 0FA  HBA   CB   CG    109.27  3.000
 0FA  HB    CB   CG    108.09  3.000
 0FA  HBA   CB   CA    107.95  3.000
 0FA  HB    CB   CA    106.90  3.000
 0FA  CG    CB   CA    118.06  3.000
 0FA  HG    CG   CD2   107.54  3.000
 0FA  HG    CG   CD1   108.10  3.000
 0FA  CD2   CG   CD1   110.44  3.000
 0FA  HG    CG   CB    109.05  3.000
 0FA  CD2   CG   CB    109.30  3.000
 0FA  CD1   CG   CB    112.27  3.000
 0FA  HD1B  CD1  HD1A  107.80  3.000
 0FA  HD1B  CD1  HD1   107.56  3.000
 0FA  HD1A  CD1  HD1   107.44  3.000
 0FA  HD1B  CD1  CG    110.84  3.000
 0FA  HD1A  CD1  CG    111.98  3.000
 0FA  HD1   CD1  CG    111.03  3.000
 0FA  HD2B  CD2  HD2A  107.61  3.000
 0FA  HD2B  CD2  HD2   107.72  3.000
 0FA  HD2A  CD2  HD2   107.62  3.000
 0FA  HD2B  CD2  CG    111.43  3.000
 0FA  HD2A  CD2  CG    110.94  3.000
 0FA  HD2   CD2  CG    111.33  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
 0FA  CONST_01  HN1  N1   C   O     0.00   0.0  0
 0FA  Var_01    CA   N    P   O1  -67.52  30.0  3
 0FA  Var_02    CD1  CG   CB  CA   58.79  30.0  3
 0FA  Var_03    HD1  CD1  CG  CB  176.22  30.0  3
 0FA  Var_04    HD2  CD2  CG  CB  177.25  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
 0FA  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
 0FA  plan-1  C     0.020
 0FA  plan-1  O     0.020
 0FA  plan-1  N1    0.020
 0FA  plan-1  CA    0.020
 0FA  plan-1  HN1   0.020
 0FA  plan-1  HN1A  0.020

