# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 23:38:21 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: [(1~{S})-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[P](O)(=O)O[C@H](CNC(=O)OC)c1ccccc1
#
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
 MSW  MSW  '[(1~{S})-2-(methoxycarbonylamino)-1-phenyl-ethoxy]-propyl-phosphinic acid'  ligand  40  20  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MSW
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
 MSW  PAY  P  P     0   1.377  -0.8583   1.2443   0.6089
 MSW  CAN  C  CH2   0  -0.739  -0.8291   2.4377  -0.7376
 MSW  CAM  C  CH2   0  -0.438  -1.2845   3.8280  -0.2948
 MSW  CAA  C  CH3   0  -0.655  -1.2561   4.8193  -1.4488
 MSW  OAF  O  O     0  -0.703  -2.1390   1.0750   1.3333
 MSW  OAT  O  O2    0  -0.597  -0.3008  -0.0702  -0.1341
 MSW  CAX  C  CH1   0  -0.055  -0.0657  -1.2903   0.5711
 MSW  CAO  C  CH2   0  -0.299   1.3333  -1.7678   0.1758
 MSW  NAQ  N  NH1   0  -0.655   2.3301  -0.7679   0.4523
 MSW  CAU  C  C     0   0.734   2.6840   0.1635  -0.4586
 MSW  OAE  O  O     0  -0.498   2.4961   0.0970  -1.6528
 MSW  OAR  O  O2    0  -0.491   3.2942   1.1963   0.1415
 MSW  CAB  C  CH3   0  -0.418   3.8492   2.1974  -0.7089
 MSW  CAV  C  CR6   0   0.124  -1.1117  -2.3166   0.2366
 MSW  CAK  C  CR16  0  -0.305  -1.5541  -3.1896   1.2246
 MSW  CAI  C  CR16  0  -0.241  -2.4793  -4.1817   0.9284
 MSW  CAH  C  CR16  0  -0.263  -2.9747  -4.3053  -0.3622
 MSW  CAJ  C  CR16  0  -0.240  -2.5374  -3.4349  -1.3532
 MSW  CAL  C  CR16  0  -0.297  -1.6078  -2.4480  -1.0578
 MSW  H1   H  HCH2  0   0.269   0.1775   2.4770  -1.1656
 MSW  H2   H  HCH2  0   0.291  -1.4826   2.0586  -1.5280
 MSW  H3   H  HCH2  0   0.240  -2.2954   3.7657   0.1126
 MSW  H4   H  HCH2  0   0.236  -0.6454   4.1897   0.5138
 MSW  H5   H  HCH3  0   0.223  -0.2476   4.9297  -1.8502
 MSW  H6   H  HCH3  0   0.224  -1.9035   4.4948  -2.2650
 MSW  H7   H  HCH3  0   0.236  -1.5953   5.8035  -1.1261
 MSW  H9   H  HCH1  0   0.261  -0.0737  -1.1175   1.6537
 MSW  H10  H  HCH2  0   0.276   1.5669  -2.6734   0.7364
 MSW  H11  H  HCH2  0   0.265   1.3607  -2.0257  -0.8826
 MSW  H12  H  HNH1  0   0.403   2.5552  -0.5946   1.4200
 MSW  H13  H  HCH3  0   0.253   4.3325   2.9118  -0.0490
 MSW  H14  H  HCH3  0   0.241   4.5890   1.7787  -1.3902
 MSW  H15  H  HCH3  0   0.234   3.0794   2.7087  -1.2868
 MSW  H16  H  HCR6  0   0.255  -1.1780  -3.0912   2.2364
 MSW  H17  H  HCR6  0   0.259  -2.8171  -4.8523   1.7078
 MSW  H18  H  HCR6  0   0.258  -3.7001  -5.0744  -0.5939
 MSW  H19  H  HCR6  0   0.258  -2.9218  -3.5248  -2.3610
 MSW  H20  H  HCR6  0   0.255  -1.2779  -1.7770  -1.8410
 MSW  O3P  O  OH1   0  -0.753   0.2779   1.6765   1.6697
 MSW  H8   H  HOH1  0   0.474   1.1629   1.8484   1.3228

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
 MSW  CAH  CAI  aromatic  1.388  0.020  1.388
 MSW  CAH  CAJ  aromatic  1.390  0.020  1.390
 MSW  CAI  CAK  aromatic  1.389  0.020  1.389
 MSW  CAB  OAR  single    1.426  0.020  1.426
 MSW  CAJ  CAL  aromatic  1.388  0.020  1.388
 MSW  OAR  CAU  single    1.341  0.020  1.341
 MSW  CAK  CAV  aromatic  1.391  0.020  1.391
 MSW  CAL  CAV  aromatic  1.392  0.020  1.392
 MSW  CAV  CAX  single    1.503  0.020  1.503
 MSW  CAU  NAQ  single    1.350  0.020  1.350
 MSW  CAU  OAE  double    1.211  0.020  1.211
 MSW  NAQ  CAO  single    1.439  0.020  1.439
 MSW  CAA  CAM  single    1.522  0.020  1.522
 MSW  CAX  CAO  single    1.530  0.020  1.530
 MSW  CAX  OAT  single    1.429  0.020  1.429
 MSW  CAM  CAN  single    1.529  0.020  1.529
 MSW  OAT  PAY  single    1.610  0.020  1.610
 MSW  CAN  PAY  single    1.799  0.020  1.799
 MSW  PAY  OAF  double    1.481  0.020  1.481
 MSW  CAN  H1   single    0.970  0.020  1.090
 MSW  CAN  H2   single    0.970  0.020  1.090
 MSW  CAM  H3   single    0.970  0.020  1.090
 MSW  CAM  H4   single    0.970  0.020  1.090
 MSW  CAA  H5   single    0.970  0.020  1.090
 MSW  CAA  H6   single    0.970  0.020  1.090
 MSW  CAA  H7   single    0.970  0.020  1.090
 MSW  CAX  H9   single    0.970  0.020  1.090
 MSW  CAO  H10  single    0.970  0.020  1.090
 MSW  CAO  H11  single    0.970  0.020  1.090
 MSW  NAQ  H12  single    0.860  0.020  1.020
 MSW  CAB  H13  single    0.970  0.020  1.090
 MSW  CAB  H14  single    0.970  0.020  1.090
 MSW  CAB  H15  single    0.970  0.020  1.090
 MSW  CAK  H16  single    0.930  0.020  1.080
 MSW  CAI  H17  single    0.930  0.020  1.080
 MSW  CAH  H18  single    0.930  0.020  1.080
 MSW  CAJ  H19  single    0.930  0.020  1.080
 MSW  CAL  H20  single    0.930  0.020  1.080
 MSW  PAY  O3P  single    1.613  0.020  1.613
 MSW  O3P  H8   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
 MSW  O3P  PAY  OAT  106.16  3.000
 MSW  O3P  PAY  OAF  108.54  3.000
 MSW  OAT  PAY  OAF  115.59  3.000
 MSW  O3P  PAY  CAN  107.63  3.000
 MSW  OAF  PAY  CAN  117.12  3.000
 MSW  OAT  PAY  CAN  100.98  3.000
 MSW  H2   CAN  H1   106.23  3.000
 MSW  H2   CAN  CAM  110.28  3.000
 MSW  H1   CAN  CAM  110.77  3.000
 MSW  H2   CAN  PAY  107.53  3.000
 MSW  H1   CAN  PAY  109.35  3.000
 MSW  CAM  CAN  PAY  112.43  3.000
 MSW  H4   CAM  H3   106.52  3.000
 MSW  H4   CAM  CAA  109.56  3.000
 MSW  H3   CAM  CAA  109.73  3.000
 MSW  H4   CAM  CAN  109.96  3.000
 MSW  H3   CAM  CAN  109.40  3.000
 MSW  CAA  CAM  CAN  111.55  3.000
 MSW  H7   CAA  H6   107.77  3.000
 MSW  H7   CAA  H5   107.77  3.000
 MSW  H6   CAA  H5   107.66  3.000
 MSW  H7   CAA  CAM  110.98  3.000
 MSW  H6   CAA  CAM  111.26  3.000
 MSW  H5   CAA  CAM  111.24  3.000
 MSW  CAX  OAT  PAY  121.77  3.000
 MSW  H9   CAX  CAV  108.80  3.000
 MSW  H9   CAX  CAO  108.11  3.000
 MSW  CAV  CAX  CAO  111.45  3.000
 MSW  H9   CAX  OAT  110.58  3.000
 MSW  CAO  CAX  OAT  106.82  3.000
 MSW  CAV  CAX  OAT  111.02  3.000
 MSW  H11  CAO  H10  107.30  3.000
 MSW  H11  CAO  NAQ  109.50  3.000
 MSW  H10  CAO  NAQ  109.27  3.000
 MSW  H11  CAO  CAX  110.34  3.000
 MSW  H10  CAO  CAX  108.80  3.000
 MSW  NAQ  CAO  CAX  111.53  3.000
 MSW  H12  NAQ  CAU  118.06  3.000
 MSW  H12  NAQ  CAO  117.29  3.000
 MSW  CAU  NAQ  CAO  122.10  3.000
 MSW  OAR  CAU  OAE  123.65  3.000
 MSW  OAE  CAU  NAQ  125.95  3.000
 MSW  OAR  CAU  NAQ  110.40  3.000
 MSW  CAB  OAR  CAU  116.80  3.000
 MSW  H15  CAB  H14  109.17  3.000
 MSW  H15  CAB  H13  109.14  3.000
 MSW  H14  CAB  H13  109.31  3.000
 MSW  H15  CAB  OAR  111.76  3.000
 MSW  H14  CAB  OAR  111.56  3.000
 MSW  H13  CAB  OAR  105.83  3.000
 MSW  CAL  CAV  CAK  119.20  3.000
 MSW  CAL  CAV  CAX  121.28  3.000
 MSW  CAK  CAV  CAX  119.46  3.000
 MSW  H16  CAK  CAI  119.68  3.000
 MSW  H16  CAK  CAV  119.73  3.000
 MSW  CAI  CAK  CAV  120.59  3.000
 MSW  H17  CAI  CAH  120.20  3.000
 MSW  H17  CAI  CAK  119.81  3.000
 MSW  CAH  CAI  CAK  119.99  3.000
 MSW  H18  CAH  CAJ  120.22  3.000
 MSW  H18  CAH  CAI  120.11  3.000
 MSW  CAJ  CAH  CAI  119.67  3.000
 MSW  H19  CAJ  CAL  119.68  3.000
 MSW  H19  CAJ  CAH  120.02  3.000
 MSW  CAL  CAJ  CAH  120.30  3.000
 MSW  H20  CAL  CAJ  119.40  3.000
 MSW  H20  CAL  CAV  120.35  3.000
 MSW  CAJ  CAL  CAV  120.24  3.000
 MSW  H8   O3P  PAY  117.18  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
 MSW  CONST_01  CAH  CAI  CAK  CAV     0.00   0.0  0
 MSW  CONST_02  CAH  CAJ  CAL  CAV     0.00   0.0  0
 MSW  CONST_03  CAJ  CAH  CAI  CAK     0.00   0.0  0
 MSW  CONST_04  CAJ  CAL  CAV  CAK     0.00   0.0  0
 MSW  CONST_05  CAL  CAJ  CAH  CAI     0.00   0.0  0
 MSW  CONST_06  CAL  CAV  CAK  CAI     0.00   0.0  0
 MSW  CONST_07  CAI  CAK  CAV  CAX   180.00   0.0  0
 MSW  CONST_08  CAJ  CAL  CAV  CAX   180.00   0.0  0
 MSW  CONST_09  H17  CAI  CAK  CAV   180.00   0.0  0
 MSW  CONST_10  H19  CAJ  CAL  CAV   180.00   0.0  0
 MSW  CONST_11  H18  CAH  CAI  CAK   180.00   0.0  0
 MSW  CONST_12  H20  CAL  CAV  CAK   180.00   0.0  0
 MSW  CONST_13  H16  CAK  CAI  CAH   180.00   0.0  0
 MSW  Var_01    CAA  CAM  CAN  PAY  -179.83  30.0  1
 MSW  Var_02    OAT  PAY  CAN  CAM  -178.36  30.0  3
 MSW  Var_03    CAU  NAQ  CAO  CAX   -90.27  30.0  2
 MSW  Var_04    OAR  CAU  NAQ  CAO   161.08  30.0  1
 MSW  Var_05    H5   CAA  CAM  CAN   -60.80  30.0  3
 MSW  Var_06    H13  CAB  OAR  CAU  -177.39  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
 MSW  chir_02  CAX  CAV  CAO  OAT  negativ
 MSW  chir_03  PAY  CAN  OAF  O3P  both

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
 MSW  plan-1  CAX  0.020
 MSW  plan-1  CAV  0.020
 MSW  plan-1  CAK  0.020
 MSW  plan-1  CAI  0.020
 MSW  plan-1  CAH  0.020
 MSW  plan-1  CAJ  0.020
 MSW  plan-1  CAL  0.020
 MSW  plan-1  H16  0.020
 MSW  plan-1  H17  0.020
 MSW  plan-1  H18  0.020
 MSW  plan-1  H19  0.020
 MSW  plan-1  H20  0.020
 MSW  plan-2  NAQ  0.020
 MSW  plan-2  CAU  0.020
 MSW  plan-2  OAE  0.020
 MSW  plan-2  OAR  0.020

