# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:28:40 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: {3-[acetyl(hydroxy)amino]propyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N(O)CCC[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
 F98  F98  '{3-[acetyl(hydroxy)amino]propyl}phosphonic acid'  ligand  24  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F98
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
 F98  C1    C  C     0   0.500  -3.3707   0.6320  -0.3577
 F98  N1    N  NT    0  -0.195  -2.4641  -0.3468  -0.1285
 F98  O1    O  O     0  -0.496  -3.1487   1.5186  -1.1697
 F98  C2    C  CH2   0  -0.264  -1.2285  -0.5254  -0.8535
 F98  O2    O  OH1   0  -0.548  -2.7880  -1.3610   0.7337
 F98  C3    C  CH2   0  -0.456   0.0051  -0.2788   0.0077
 F98  C4    C  CH2   0  -0.765   1.2745  -0.4805  -0.8165
 F98  C11   C  CH3   0  -0.766  -4.6409   0.5673   0.4502
 F98  PA1   P  P     0   1.377   2.7623  -0.2131   0.1606
 F98  OP1   O  OH1   0  -0.752   2.7960   1.3498   0.5485
 F98  OP2   O  O     0  -0.719   2.8819  -1.0174   1.4009
 F98  OP3   O  OH1   0  -0.745   3.9098  -0.4443  -0.9416
 F98  H2    H  HCH2  0   0.253  -1.2083  -1.5390  -1.2631
 F98  H2A   H  HCH2  0   0.257  -1.2388   0.1625  -1.6968
 F98  HO2   H  HOH1  0   0.477  -2.4362  -1.1144   1.6000
 F98  H3    H  HCH2  0   0.249  -0.0326   0.7369   0.4072
 F98  H3A   H  HCH2  0   0.246   0.0109  -0.9628   0.8594
 F98  H4    H  HCH2  0   0.290   1.3138  -1.4991  -1.2115
 F98  H4A   H  HCH2  0   0.288   1.2873   0.1936  -1.6775
 F98  H11   H  HCH3  0   0.266  -5.1764  -0.3680   0.2899
 F98  H11A  H  HCH3  0   0.263  -4.4414   0.6484   1.5193
 F98  H11B  H  HCH3  0   0.256  -5.2849   1.3920   0.1565
 F98  HOP1  H  HOH1  0   0.489   2.7705   1.9633  -0.1973
 F98  HOP3  H  HOH1  0   0.493   4.8073  -0.4482  -0.5806

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
 F98  C1   N1    single  1.354  0.020  1.354
 F98  C1   O1    double  1.223  0.020  1.223
 F98  C1   C11   single  1.507  0.020  1.507
 F98  N1   C2    single  1.444  0.020  1.444
 F98  N1   O2    single  1.370  0.020  1.370
 F98  C2   C3    single  1.525  0.020  1.525
 F98  C3   C4    single  1.527  0.020  1.527
 F98  C4   PA1   single  1.800  0.020  1.800
 F98  PA1  OP1   single  1.611  0.020  1.611
 F98  PA1  OP2   double  1.483  0.020  1.483
 F98  PA1  OP3   single  1.608  0.020  1.608
 F98  C2   H2    single  0.970  0.020  1.090
 F98  C2   H2A   single  0.970  0.020  1.090
 F98  O2   HO2   single  0.850  0.020  0.980
 F98  C3   H3    single  0.970  0.020  1.090
 F98  C3   H3A   single  0.970  0.020  1.090
 F98  C4   H4    single  0.970  0.020  1.090
 F98  C4   H4A   single  0.970  0.020  1.090
 F98  C11  H11   single  0.970  0.020  1.090
 F98  C11  H11A  single  0.970  0.020  1.090
 F98  C11  H11B  single  0.970  0.020  1.090
 F98  OP1  HOP1  single  0.850  0.020  0.980
 F98  OP3  HOP3  single  0.850  0.020  0.980

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
 F98  C11   C1   O1    122.70  3.000
 F98  C11   C1   N1    116.28  3.000
 F98  O1    C1   N1    121.01  3.000
 F98  O2    N1   C2    115.27  3.000
 F98  O2    N1   C1    118.91  3.000
 F98  C2    N1   C1    125.28  3.000
 F98  H2A   C2   H2    107.21  3.000
 F98  H2A   C2   C3    110.06  3.000
 F98  H2    C2   C3    110.28  3.000
 F98  H2A   C2   N1    107.63  3.000
 F98  H2    C2   N1    108.58  3.000
 F98  C3    C2   N1    112.88  3.000
 F98  HO2   O2   N1    106.80  3.000
 F98  H3A   C3   H3    107.30  3.000
 F98  H3A   C3   C4    109.50  3.000
 F98  H3    C3   C4    110.42  3.000
 F98  H3A   C3   C2    110.09  3.000
 F98  H3    C3   C2    109.22  3.000
 F98  C4    C3   C2    110.27  3.000
 F98  H4A   C4   H4    106.83  3.000
 F98  H4A   C4   PA1   109.03  3.000
 F98  H4    C4   PA1   107.75  3.000
 F98  H4A   C4   C3    110.69  3.000
 F98  H4    C4   C3    110.36  3.000
 F98  PA1   C4   C3    112.00  3.000
 F98  H11B  C11  H11A  108.48  3.000
 F98  H11B  C11  H11   108.69  3.000
 F98  H11A  C11  H11   107.33  3.000
 F98  H11B  C11  C1    108.79  3.000
 F98  H11A  C11  C1    111.61  3.000
 F98  H11   C11  C1    111.86  3.000
 F98  OP3   PA1  OP2   115.96  3.000
 F98  OP3   PA1  OP1   106.84  3.000
 F98  OP2   PA1  OP1   108.85  3.000
 F98  OP3   PA1  C4    101.33  3.000
 F98  OP2   PA1  C4    116.11  3.000
 F98  OP1   PA1  C4    106.99  3.000
 F98  HOP1  OP1  PA1   115.45  3.000
 F98  HOP3  OP3  PA1   114.01  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
 F98  CONST_01  C2   N1   C1  O1     0.00   0.0  0
 F98  CONST_02  O2   N1   C1  O1   180.00   0.0  0
 F98  CONST_03  C11  C1   N1  C2   180.00   0.0  0
 F98  CONST_04  C11  C1   N1  O2     0.00   0.0  0
 F98  Var_01    C3   C2   N1  C1   113.18  30.0  3
 F98  Var_02    C4   C3   C2  N1  -179.88  30.0  3
 F98  Var_03    PA1  C4   C3  C2  -179.55  30.0  3
 F98  Var_04    OP1  PA1  C4  C3   -66.74  30.0  3
 F98  Var_05    H11  C11  C1  N1   -58.78  30.0  3

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
 F98  plan-1  C1   0.020
 F98  plan-1  N1   0.020
 F98  plan-1  O1   0.020
 F98  plan-1  C2   0.020
 F98  plan-1  O2   0.020
 F98  plan-1  C11  0.020

