# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:48:11 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[P](O)(=O)O[C@@H](Cc1ccccc1)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
 P0L  P0L  '(2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid'  peptide  41  21  .  2022-07-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_P0L
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
 P0L  C    C  C      0   0.379  -1.3230   2.6736  -0.2795
 P0L  N    N  NH2    0  -0.789   1.4038  -1.5448   1.5091
 P0L  O    O  O      0  -0.610  -0.8023   3.2159   0.7099
 P0L  P1   P  P      0   1.292   1.0120   0.1316  -0.5747
 P0L  C2   C  C1     0  -0.279  -3.5569  -3.4957  -0.0164
 P0L  O2   O  O      0  -0.814   0.6571  -1.0310  -1.4712
 P0L  O3   O  OP    -1  -0.797   1.5637   1.3822  -1.2139
 P0L  C3   C  CH1    0  -0.335   2.1076  -0.4971   0.7680
 P0L  C4   C  CH1    0  -0.016  -1.3958   1.1332  -0.2867
 P0L  O4   O  O2     0  -0.623  -0.2880   0.5370   0.3505
 P0L  C5   C  CH2    0  -0.432   3.4484  -0.9947   0.2092
 P0L  C6   C  CH2    0  -0.540  -2.6578   0.6916   0.4628
 P0L  C7   C  C1     0  -0.250  -2.4996  -3.0960   0.7926
 P0L  C8   C  CH1    0  -0.232   4.3703   0.0222  -0.4696
 P0L  C9   C  C      0   0.142  -2.9655  -0.7716   0.3107
 P0L  C10  C  C1     0  -0.284  -2.2051  -1.7494   0.9534
 P0L  C11  C  CH3    0  -0.661   4.6408   1.2343   0.4147
 P0L  C12  C  CH3    0  -0.651   5.6775  -0.6558  -0.8681
 P0L  C13  C  C1     0  -0.331  -4.0196  -1.1858  -0.5013
 P0L  C14  C  C1     0  -0.243  -4.3169  -2.5333  -0.6661
 P0L  H1   H  H      0   0.247  -3.7873  -4.5466  -0.1369
 P0L  H4   H  HCH1   0   0.221   2.2993   0.3293   1.4616
 P0L  H5   H  HCH1   0   0.187  -1.4857   0.7895  -1.3257
 P0L  H6   H  HCH2   0   0.203   4.0009  -1.4424   1.0469
 P0L  H7   H  HCH2   0   0.212   3.2486  -1.8130  -0.4913
 P0L  H8   H  HCH2   0   0.236  -2.5351   0.9495   1.5188
 P0L  H9   H  HCH2   0   0.240  -3.5033   1.2768   0.0917
 P0L  H10  H  H      0   0.244  -1.8989  -3.8394   1.3022
 P0L  H11  H  HCH1   0   0.218   3.8802   0.3767  -1.3791
 P0L  H12  H  H      0   0.246  -1.3637  -1.4585   1.5682
 P0L  H13  H  HCH3   0   0.218   5.3474   1.9167  -0.0626
 P0L  H14  H  HCH3   0   0.229   3.7265   1.7935   0.6113
 P0L  H15  H  HCH3   0   0.204   5.0705   0.9350   1.3749
 P0L  H16  H  HCH3   0   0.219   5.5010  -1.5070  -1.5288
 P0L  H17  H  HCH3   0   0.220   6.3399   0.0372  -1.3908
 P0L  H18  H  HCH3   0   0.207   6.2133  -1.0262   0.0100
 P0L  H19  H  H      0   0.239  -4.6208  -0.4418  -1.0122
 P0L  H20  H  H      0   0.246  -5.1452  -2.8284  -1.2982
 P0L  OXT  O  OC    -1  -0.628  -1.8602   3.2424  -1.2540
 P0L  H    H  HNH2   0   0.332   1.0001  -2.2040   0.8544
 P0L  H2   H  HNH2   0   0.332   2.0746  -2.0737   2.0559

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
 P0L  N    C3   single    1.464  0.020  1.464
 P0L  N    H    single    0.860  0.020  0.860
 P0L  O    C    deloc     1.231  0.020  1.231
 P0L  P1   O4   single    1.646  0.020  1.646
 P0L  P1   O3   deloc     1.509  0.020  1.509
 P0L  C2   H1   single    0.930  0.020  1.080
 P0L  O2   P1   deloc     1.510  0.020  1.510
 P0L  C3   P1   single    1.843  0.020  1.843
 P0L  C3   H4   single    0.970  0.020  1.090
 P0L  C4   C    single    1.542  0.020  1.542
 P0L  C4   C6   single    1.533  0.020  1.533
 P0L  C4   H5   single    0.970  0.020  1.090
 P0L  O4   C4   single    1.410  0.020  1.410
 P0L  C5   C3   single    1.535  0.020  1.535
 P0L  C5   H6   single    0.970  0.020  1.090
 P0L  C5   H7   single    0.970  0.020  1.090
 P0L  C6   C9   single    1.503  0.020  1.503
 P0L  C6   H8   single    0.970  0.020  1.090
 P0L  C6   H9   single    0.970  0.020  1.090
 P0L  C7   C2   aromatic  1.390  0.020  1.390
 P0L  C7   H10  single    0.930  0.020  1.080
 P0L  C8   C5   single    1.531  0.020  1.531
 P0L  C8   H11  single    0.970  0.020  1.090
 P0L  C9   C10  aromatic  1.396  0.020  1.396
 P0L  C9   C13  aromatic  1.394  0.020  1.394
 P0L  C10  C7   aromatic  1.388  0.020  1.388
 P0L  C10  H12  single    0.930  0.020  1.080
 P0L  C11  C8   single    1.525  0.020  1.525
 P0L  C11  H13  single    0.970  0.020  1.090
 P0L  C11  H14  single    0.970  0.020  1.090
 P0L  C11  H15  single    0.970  0.020  1.090
 P0L  C12  C8   single    1.526  0.020  1.526
 P0L  C12  H16  single    0.970  0.020  1.090
 P0L  C12  H17  single    0.970  0.020  1.090
 P0L  C12  H18  single    0.970  0.020  1.090
 P0L  C13  C14  aromatic  1.390  0.020  1.390
 P0L  C13  H19  single    0.930  0.020  1.080
 P0L  C14  C2   aromatic  1.388  0.020  1.388
 P0L  C14  H20  single    0.930  0.020  1.080
 P0L  C    OXT  deloc     1.250  0.020  1.250
 P0L  N    H2   single    0.890  0.020  1.040

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
 P0L  OXT  C    C4   115.51  3.000
 P0L  OXT  C    O    127.04  3.000
 P0L  C4   C    O    117.35  3.000
 P0L  H2   N    H    105.82  3.000
 P0L  H2   N    C3   109.16  3.000
 P0L  H    N    C3   109.28  3.000
 P0L  O4   P1   C3    98.28  3.000
 P0L  C3   P1   O3   111.96  3.000
 P0L  O4   P1   O3   108.82  3.000
 P0L  C3   P1   O2   108.03  3.000
 P0L  O3   P1   O2   118.19  3.000
 P0L  O4   P1   O2   109.73  3.000
 P0L  H1   C2   C14  120.30  3.000
 P0L  C14  C2   C7   119.32  3.000
 P0L  H1   C2   C7   120.38  3.000
 P0L  H4   C3   C5   108.79  3.000
 P0L  C5   C3   P1   111.37  3.000
 P0L  H4   C3   P1   107.92  3.000
 P0L  C5   C3   N    111.85  3.000
 P0L  H4   C3   N    107.67  3.000
 P0L  P1   C3   N    109.09  3.000
 P0L  H5   C4   C6   107.76  3.000
 P0L  H5   C4   O4   111.07  3.000
 P0L  C6   C4   O4   107.70  3.000
 P0L  O4   C4   C    112.52  3.000
 P0L  H5   C4   C    108.72  3.000
 P0L  C6   C4   C    108.93  3.000
 P0L  C4   O4   P1   118.07  3.000
 P0L  H7   C5   H6   105.96  3.000
 P0L  H7   C5   C8   108.81  3.000
 P0L  H6   C5   C8   107.81  3.000
 P0L  C8   C5   C3   118.15  3.000
 P0L  H7   C5   C3   108.39  3.000
 P0L  H6   C5   C3   107.08  3.000
 P0L  H9   C6   H8   106.75  3.000
 P0L  H9   C6   C9   109.18  3.000
 P0L  H8   C6   C9   110.50  3.000
 P0L  H9   C6   C4   108.46  3.000
 P0L  H8   C6   C4   108.16  3.000
 P0L  C9   C6   C4   113.55  3.000
 P0L  H10  C7   C10  119.59  3.000
 P0L  C10  C7   C2   120.52  3.000
 P0L  H10  C7   C2   119.89  3.000
 P0L  H11  C8   C12  108.13  3.000
 P0L  C12  C8   C11  110.66  3.000
 P0L  H11  C8   C11  107.73  3.000
 P0L  C12  C8   C5   109.67  3.000
 P0L  C11  C8   C5   112.19  3.000
 P0L  H11  C8   C5   108.34  3.000
 P0L  C13  C9   C10  118.19  3.000
 P0L  C13  C9   C6   120.21  3.000
 P0L  C10  C9   C6   121.60  3.000
 P0L  H12  C10  C9   119.81  3.000
 P0L  H12  C10  C7   119.46  3.000
 P0L  C9   C10  C7   120.72  3.000
 P0L  H15  C11  H14  108.16  3.000
 P0L  H15  C11  H13  107.48  3.000
 P0L  H14  C11  H13  107.52  3.000
 P0L  H15  C11  C8   111.19  3.000
 P0L  H14  C11  C8   111.33  3.000
 P0L  H13  C11  C8   110.98  3.000
 P0L  H18  C12  H17  107.59  3.000
 P0L  H18  C12  H16  107.52  3.000
 P0L  H17  C12  H16  107.65  3.000
 P0L  H18  C12  C8   111.14  3.000
 P0L  H17  C12  C8   111.28  3.000
 P0L  H16  C12  C8   111.47  3.000
 P0L  H19  C13  C14  119.39  3.000
 P0L  H19  C13  C9   119.34  3.000
 P0L  C14  C13  C9   121.27  3.000
 P0L  H20  C14  C13  119.81  3.000
 P0L  H20  C14  C2   120.21  3.000
 P0L  C13  C14  C2   119.98  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
 P0L  CONST_01  C9   C10  C7   C2     0.00   0.0  0
 P0L  CONST_02  C9   C13  C14  C2     0.00   0.0  0
 P0L  CONST_03  C13  C14  C2   C7     0.00   0.0  0
 P0L  CONST_04  C13  C9   C10  C7     0.00   0.0  0
 P0L  CONST_05  C14  C13  C9   C10    0.00   0.0  0
 P0L  CONST_06  C14  C2   C7   C10    0.00   0.0  0
 P0L  CONST_07  C7   C10  C9   C6   180.00   0.0  0
 P0L  CONST_08  C14  C13  C9   C6   180.00   0.0  0
 P0L  CONST_09  H12  C10  C7   C2   180.00   0.0  0
 P0L  CONST_10  H19  C13  C14  C2   180.00   0.0  0
 P0L  CONST_11  H20  C14  C2   C7   180.00   0.0  0
 P0L  CONST_12  H10  C7   C10  C9   180.00   0.0  0
 P0L  CONST_13  H1   C2   C7   C10  180.00   0.0  0
 P0L  Var_01    C10  C9   C6   C4    72.80  30.0  2
 P0L  Var_02    C11  C8   C5   C3    52.94  30.0  2
 P0L  Var_03    H13  C11  C8   C5   176.54  30.0  3
 P0L  Var_04    H16  C12  C8   C5    57.57  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
 P0L  chir_02  C3  N   P1  C5  positiv
 P0L  chir_03  C4  O4  C   C6  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
 P0L  plan-1  C2   0.020
 P0L  plan-1  C6   0.020
 P0L  plan-1  C7   0.020
 P0L  plan-1  C9   0.020
 P0L  plan-1  C10  0.020
 P0L  plan-1  C13  0.020
 P0L  plan-1  C14  0.020
 P0L  plan-1  H1   0.020
 P0L  plan-1  H10  0.020
 P0L  plan-1  H12  0.020
 P0L  plan-1  H19  0.020
 P0L  plan-1  H20  0.020
 P0L  plan-2  C    0.020
 P0L  plan-2  O    0.020
 P0L  plan-2  C4   0.020
 P0L  plan-2  OXT  0.020

