# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:14:43 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)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
 FY0  FY0  '(2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoic acid'  ligand  37  21  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FY0
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
 FY0  C1   C  CR16  0  -0.304  -0.5181  -0.6642   1.1347
 FY0  C2   C  CR16  0  -0.293  -1.7514  -0.9862   0.5848
 FY0  C3   C  CR6   0   0.334  -2.3420  -0.1076  -0.3074
 FY0  C4   C  CR16  0  -0.298  -1.7222   1.0843  -0.6488
 FY0  C5   C  CR16  0  -0.301  -0.4916   1.3900  -0.0894
 FY0  C6   C  CR6   0   0.118   0.1274   0.5255   0.8117
 FY0  O1   O  O2    0  -0.615  -3.5514  -0.4303  -0.8952
 FY0  P1   P  P     0   1.439  -4.9168  -0.1462  -0.0873
 FY0  O2   O  OH1   0  -0.724  -5.8988  -0.6940  -1.2104
 FY0  O3   O  O     0  -0.690  -4.9971  -0.7254   1.2637
 FY0  O4   O  OH1   0  -0.732  -5.0735   1.4382  -0.0123
 FY0  C7   C  CH2   0  -0.499   1.4758   0.8650   1.3830
 FY0  C8   C  CH1   0  -0.356   2.6016   0.6823   0.3592
 FY0  C9   C  C     0   0.555   2.6897  -0.7648  -0.0758
 FY0  O5   O  O     0  -0.436   2.6986  -1.6955   0.6915
 FY0  O6   O  OH1   0  -0.581   2.7961  -0.9011  -1.3893
 FY0  C10  C  CH2   0  -0.562   3.9518   1.1020   0.9572
 FY0  C11  C  C     0   0.526   5.0649   1.0130  -0.0668
 FY0  N1   N  NH1   0  -0.616   5.9867   0.0701   0.1634
 FY0  C12  C  CH3   0  -0.513   7.0991  -0.1646  -0.7269
 FY0  O7   O  O     0  -0.498   5.0953   1.7439  -1.0484
 FY0  H1   H  HCR6  0   0.258  -0.0562  -1.3533   1.8308
 FY0  H2   H  HCR6  0   0.275  -2.2397  -1.9166   0.8432
 FY0  H3   H  HCR6  0   0.273  -2.1918   1.7639  -1.3485
 FY0  H4   H  HCR6  0   0.259  -0.0095   2.3231  -0.3569
 FY0  H5   H  HOH1  0   0.509  -6.8110  -0.8152  -0.9131
 FY0  H6   H  HOH1  0   0.499  -5.1427   1.9047  -0.8564
 FY0  H7   H  HCH2  0   0.268   1.4878   1.9077   1.7089
 FY0  H8   H  HCH2  0   0.259   1.6812   0.2577   2.2666
 FY0  H9   H  HCH1  0   0.282   2.3965   1.3113  -0.5097
 FY0  H10  H  HOH1  0   0.481   2.8964  -1.8379  -1.6199
 FY0  H11  H  HCH2  0   0.287   3.8734   2.1414   1.2825
 FY0  H12  H  HCH2  0   0.263   4.1679   0.5051   1.8456
 FY0  H13  H  HNH1  0   0.405   5.9117  -0.4994   0.9891
 FY0  H14  H  HCH3  0   0.251   7.7256  -0.9404  -0.2969
 FY0  H15  H  HCH3  0   0.239   6.7649  -0.4972  -1.7102
 FY0  H16  H  HCH3  0   0.240   7.7030   0.7337  -0.8555

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
 FY0  C1   C2   aromatic  1.388  0.020  1.388
 FY0  C1   C6   aromatic  1.392  0.020  1.392
 FY0  C2   C3   aromatic  1.384  0.020  1.384
 FY0  C3   C4   aromatic  1.386  0.020  1.386
 FY0  C4   C5   aromatic  1.386  0.020  1.386
 FY0  C5   C6   aromatic  1.394  0.020  1.394
 FY0  C3   O1   single    1.383  0.020  1.383
 FY0  O1   P1   single    1.612  0.020  1.612
 FY0  P1   O2   single    1.589  0.020  1.589
 FY0  P1   O3   double    1.472  0.020  1.472
 FY0  P1   O4   single    1.594  0.020  1.594
 FY0  C6   C7   single    1.503  0.020  1.503
 FY0  C7   C8   single    1.533  0.020  1.533
 FY0  C8   C9   single    1.514  0.020  1.514
 FY0  C9   O5   double    1.206  0.020  1.206
 FY0  C9   O6   single    1.325  0.020  1.325
 FY0  C8   C10  single    1.535  0.020  1.535
 FY0  C10  C11  single    1.515  0.020  1.515
 FY0  C11  N1   single    1.338  0.020  1.338
 FY0  N1   C12  single    1.444  0.020  1.444
 FY0  C11  O7   double    1.224  0.020  1.224
 FY0  C1   H1   single    0.930  0.020  1.080
 FY0  C2   H2   single    0.930  0.020  1.080
 FY0  C4   H3   single    0.930  0.020  1.080
 FY0  C5   H4   single    0.930  0.020  1.080
 FY0  O2   H5   single    0.850  0.020  0.980
 FY0  O4   H6   single    0.850  0.020  0.980
 FY0  C7   H7   single    0.970  0.020  1.090
 FY0  C7   H8   single    0.970  0.020  1.090
 FY0  C8   H9   single    0.970  0.020  1.090
 FY0  O6   H10  single    0.850  0.020  0.980
 FY0  C10  H11  single    0.970  0.020  1.090
 FY0  C10  H12  single    0.970  0.020  1.090
 FY0  N1   H13  single    0.860  0.020  1.020
 FY0  C12  H14  single    0.970  0.020  1.090
 FY0  C12  H15  single    0.970  0.020  1.090
 FY0  C12  H16  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
 FY0  H1   C1   C6   119.69  3.000
 FY0  H1   C1   C2   119.07  3.000
 FY0  C6   C1   C2   121.23  3.000
 FY0  H2   C2   C3   120.47  3.000
 FY0  H2   C2   C1   120.38  3.000
 FY0  C3   C2   C1   119.14  3.000
 FY0  O1   C3   C4   119.14  3.000
 FY0  O1   C3   C2   119.93  3.000
 FY0  C4   C3   C2   120.91  3.000
 FY0  H3   C4   C5   120.51  3.000
 FY0  H3   C4   C3   120.33  3.000
 FY0  C5   C4   C3   119.16  3.000
 FY0  H4   C5   C6   119.74  3.000
 FY0  H4   C5   C4   119.02  3.000
 FY0  C6   C5   C4   121.24  3.000
 FY0  C7   C6   C5   120.27  3.000
 FY0  C7   C6   C1   121.40  3.000
 FY0  C5   C6   C1   118.31  3.000
 FY0  P1   O1   C3   119.13  3.000
 FY0  O4   P1   O3   110.03  3.000
 FY0  O4   P1   O2   108.37  3.000
 FY0  O3   P1   O2   118.63  3.000
 FY0  O4   P1   O1   106.38  3.000
 FY0  O3   P1   O1   115.91  3.000
 FY0  O2   P1   O1    96.23  3.000
 FY0  H5   O2   P1   114.13  3.000
 FY0  H6   O4   P1   116.45  3.000
 FY0  H8   C7   H7   106.70  3.000
 FY0  H8   C7   C8   109.64  3.000
 FY0  H7   C7   C8   107.76  3.000
 FY0  H8   C7   C6   110.53  3.000
 FY0  H7   C7   C6   109.80  3.000
 FY0  C8   C7   C6   112.22  3.000
 FY0  H9   C8   C10  108.52  3.000
 FY0  H9   C8   C9   109.45  3.000
 FY0  C10  C8   C9   108.79  3.000
 FY0  H9   C8   C7   108.96  3.000
 FY0  C10  C8   C7   110.68  3.000
 FY0  C9   C8   C7   110.41  3.000
 FY0  O6   C9   O5   123.41  3.000
 FY0  O6   C9   C8   112.83  3.000
 FY0  O5   C9   C8   123.73  3.000
 FY0  H10  O6   C9   110.09  3.000
 FY0  H12  C10  H11  106.99  3.000
 FY0  H12  C10  C11  111.86  3.000
 FY0  H11  C10  C11  108.06  3.000
 FY0  H12  C10  C8   109.97  3.000
 FY0  H11  C10  C8   108.25  3.000
 FY0  C11  C10  C8   111.52  3.000
 FY0  O7   C11  N1   122.77  3.000
 FY0  O7   C11  C10  121.67  3.000
 FY0  N1   C11  C10  115.54  3.000
 FY0  H13  N1   C12  118.13  3.000
 FY0  H13  N1   C11  119.25  3.000
 FY0  C12  N1   C11  122.61  3.000
 FY0  H16  C12  H15  108.35  3.000
 FY0  H16  C12  H14  108.41  3.000
 FY0  H15  C12  H14  108.42  3.000
 FY0  H16  C12  N1   111.44  3.000
 FY0  H15  C12  N1   111.68  3.000
 FY0  H14  C12  N1   108.45  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
 FY0  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FY0  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FY0  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 FY0  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 FY0  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 FY0  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 FY0  CONST_07  O1   C3   C2   C1    180.00   0.0  0
 FY0  CONST_08  C7   C6   C1   C2    180.00   0.0  0
 FY0  CONST_09  C7   C6   C5   C4    180.00   0.0  0
 FY0  CONST_10  O1   C3   C4   C5    180.00   0.0  0
 FY0  CONST_11  H4   C5   C6   C1    180.00   0.0  0
 FY0  CONST_12  H3   C4   C3   C2    180.00   0.0  0
 FY0  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 FY0  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 FY0  CONST_15  C12  N1   C11  C10   180.00   0.0  0
 FY0  CONST_16  O7   C11  N1   C12     0.00   0.0  0
 FY0  CONST_17  H13  N1   C11  C10     0.00   0.0  0
 FY0  CONST_18  H10  O6   C9   C8    180.00   0.0  0
 FY0  Var_01    C8   C7   C6   C1    104.43  30.0  2
 FY0  Var_02    O2   P1   O1   C3   -179.96  30.0  3
 FY0  Var_03    N1   C11  C10  C8   -112.55  30.0  3
 FY0  Var_04    H14  C12  N1   C11   177.18  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
 FY0  chir_01  C8  C7  C9  C10  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
 FY0  plan-1  C1   0.020
 FY0  plan-1  C2   0.020
 FY0  plan-1  C3   0.020
 FY0  plan-1  C4   0.020
 FY0  plan-1  C5   0.020
 FY0  plan-1  C6   0.020
 FY0  plan-1  O1   0.020
 FY0  plan-1  C7   0.020
 FY0  plan-1  H1   0.020
 FY0  plan-1  H2   0.020
 FY0  plan-1  H3   0.020
 FY0  plan-1  H4   0.020
 FY0  plan-2  C10  0.020
 FY0  plan-2  C11  0.020
 FY0  plan-2  N1   0.020
 FY0  plan-2  C12  0.020
 FY0  plan-2  O7   0.020
 FY0  plan-2  H13  0.020
 FY0  plan-3  C8   0.020
 FY0  plan-3  C9   0.020
 FY0  plan-3  O5   0.020
 FY0  plan-3  O6   0.020
 FY0  plan-3  H10  0.020

