# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:45 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
#
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
 IFS  IFS  'dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate'  ligand  39  18  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IFS
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
 IFS  C1    C  CR6   0  -0.259   0.8143  -0.7015   0.0171
 IFS  O1    O  O     0  -0.710  -1.1734   0.0536  -1.7894
 IFS  P1    P  P     0   1.427  -0.8270  -0.0520  -0.3475
 IFS  S1    S  S2    0  -0.219   2.3840   2.5962  -0.1732
 IFS  C2    C  CR6   0   0.084   1.9670  -0.0708  -0.4748
 IFS  C3    C  CR16  0  -0.257   3.2091  -0.6324  -0.1904
 IFS  C4    C  CR16  0  -0.244   3.3215  -1.7982   0.5500
 IFS  C5    C  CR16  0  -0.241   2.1803  -2.4210   1.0320
 IFS  C6    C  CR16  0  -0.268   0.9359  -1.8720   0.7669
 IFS  C7    C  CH2   0  -0.657   1.9451   1.2024  -1.2751
 IFS  C101  C  CH3   0  -0.666  -1.5331   3.2679  -0.7441
 IFS  C102  C  CH3   0  -0.668  -3.9637  -1.9364   0.9312
 IFS  O21   O  O2    0  -0.596  -1.8458  -0.9582   0.4936
 IFS  O22   O  O2    0  -0.582  -0.7814   1.3139   0.4731
 IFS  C81   C  CH1   0   0.017  -1.8324   2.3045   0.3876
 IFS  C82   C  CH1   0   0.023  -2.8891  -1.7548  -0.1190
 IFS  C91   C  CH3   0  -0.667  -1.8945   2.9878   1.7370
 IFS  C92   C  CH3   0  -0.683  -2.3263  -3.0713  -0.6152
 IFS  HS1   H  HSH1  0   0.224   2.4983   3.5283  -1.1268
 IFS  H3    H  HCR6  0   0.264   4.1031  -0.1464  -0.5619
 IFS  H4    H  HCR6  0   0.268   4.2987  -2.2183   0.7480
 IFS  H5    H  HCR6  0   0.266   2.2546  -3.3302   1.6134
 IFS  H6    H  HCR6  0   0.268   0.0556  -2.3630   1.1571
 IFS  H7    H  HCH2  0   0.287   0.9827   1.3926  -1.7412
 IFS  H7A   H  HCH2  0   0.299   2.6906   1.1463  -2.0670
 IFS  H101  H  HCH3  0   0.230  -0.5564   3.7323  -0.6027
 IFS  H10A  H  HCH3  0   0.239  -1.5384   2.7615  -1.7084
 IFS  H10B  H  HCH3  0   0.232  -2.2885   4.0538  -0.7733
 IFS  H102  H  HCH3  0   0.241  -4.3478  -0.9760   1.2756
 IFS  H10C  H  HCH3  0   0.235  -4.7966  -2.4984   0.5097
 IFS  H10D  H  HCH3  0   0.230  -3.5874  -2.4904   1.7926
 IFS  H81   H  HCH1  0   0.229  -2.7891   1.8050   0.1990
 IFS  H82   H  HCH1  0   0.237  -3.3020  -1.1978  -0.9630
 IFS  H91   H  HCH3  0   0.233  -2.6833   3.7397   1.7355
 IFS  H91A  H  HCH3  0   0.240  -2.1108   2.2755   2.5335
 IFS  H91B  H  HCH3  0   0.231  -0.9512   3.4875   1.9638
 IFS  H92   H  HCH3  0   0.244  -3.1237  -3.6650  -1.0628
 IFS  H92A  H  HCH3  0   0.240  -1.5616  -2.9215  -1.3782
 IFS  H92B  H  HCH3  0   0.232  -1.8945  -3.6521   0.2016

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
 IFS  P1    C1    single    1.802  0.020  1.802
 IFS  C1    C2    aromatic  1.403  0.020  1.403
 IFS  C1    C6    aromatic  1.395  0.020  1.395
 IFS  O1    P1    double    1.487  0.020  1.487
 IFS  O21   P1    single    1.602  0.020  1.602
 IFS  P1    O22   single    1.594  0.020  1.594
 IFS  S1    C7    single    1.830  0.020  1.830
 IFS  S1    HS1   single    1.200  0.020  1.300
 IFS  C7    C2    single    1.504  0.020  1.504
 IFS  C2    C3    aromatic  1.393  0.020  1.393
 IFS  C3    C4    aromatic  1.386  0.020  1.386
 IFS  C3    H3    single    0.930  0.020  1.080
 IFS  C5    C4    aromatic  1.387  0.020  1.387
 IFS  C4    H4    single    0.930  0.020  1.080
 IFS  C6    C5    aromatic  1.386  0.020  1.386
 IFS  C5    H5    single    0.930  0.020  1.080
 IFS  C6    H6    single    0.930  0.020  1.080
 IFS  C7    H7    single    0.970  0.020  1.090
 IFS  C7    H7A   single    0.970  0.020  1.090
 IFS  C101  C81   single    1.516  0.020  1.516
 IFS  C101  H101  single    0.970  0.020  1.090
 IFS  C101  H10A  single    0.970  0.020  1.090
 IFS  C101  H10B  single    0.970  0.020  1.090
 IFS  C102  C82   single    1.513  0.020  1.513
 IFS  C102  H102  single    0.970  0.020  1.090
 IFS  C102  H10C  single    0.970  0.020  1.090
 IFS  C102  H10D  single    0.970  0.020  1.090
 IFS  C82   O21   single    1.449  0.020  1.449
 IFS  O22   C81   single    1.447  0.020  1.447
 IFS  C81   C91   single    1.514  0.020  1.514
 IFS  C81   H81   single    0.970  0.020  1.090
 IFS  C92   C82   single    1.515  0.020  1.515
 IFS  C82   H82   single    0.970  0.020  1.090
 IFS  C91   H91   single    0.970  0.020  1.090
 IFS  C91   H91A  single    0.970  0.020  1.090
 IFS  C91   H91B  single    0.970  0.020  1.090
 IFS  C92   H92   single    0.970  0.020  1.090
 IFS  C92   H92A  single    0.970  0.020  1.090
 IFS  C92   H92B  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
 IFS  C6    C1    C2    119.59  3.000
 IFS  C6    C1    P1    119.36  3.000
 IFS  C2    C1    P1    121.02  3.000
 IFS  O22   P1    O21   103.45  3.000
 IFS  O22   P1    O1    116.42  3.000
 IFS  O21   P1    O1    113.65  3.000
 IFS  O22   P1    C1    100.29  3.000
 IFS  O21   P1    C1    105.61  3.000
 IFS  O1    P1    C1    115.72  3.000
 IFS  HS1   S1    C7     97.00  3.000
 IFS  C7    C2    C3    117.58  3.000
 IFS  C3    C2    C1    118.68  3.000
 IFS  C7    C2    C1    123.72  3.000
 IFS  H3    C3    C4    119.59  3.000
 IFS  H3    C3    C2    119.02  3.000
 IFS  C4    C3    C2    121.39  3.000
 IFS  H4    C4    C5    120.35  3.000
 IFS  H4    C4    C3    119.85  3.000
 IFS  C5    C4    C3    119.80  3.000
 IFS  H5    C5    C6    119.84  3.000
 IFS  H5    C5    C4    120.52  3.000
 IFS  C6    C5    C4    119.64  3.000
 IFS  H6    C6    C5    118.83  3.000
 IFS  H6    C6    C1    120.27  3.000
 IFS  C5    C6    C1    120.89  3.000
 IFS  H7A   C7    H7    107.67  3.000
 IFS  H7A   C7    C2    109.47  3.000
 IFS  H7    C7    C2    112.92  3.000
 IFS  H7A   C7    S1    108.23  3.000
 IFS  H7    C7    S1    109.73  3.000
 IFS  C2    C7    S1    108.72  3.000
 IFS  H10B  C101  H10A  107.94  3.000
 IFS  H10B  C101  H101  108.48  3.000
 IFS  H10A  C101  H101  108.48  3.000
 IFS  H10B  C101  C81   109.95  3.000
 IFS  H10A  C101  C81   111.37  3.000
 IFS  H101  C101  C81   110.52  3.000
 IFS  H10D  C102  H10C  107.88  3.000
 IFS  H10D  C102  H102  108.62  3.000
 IFS  H10C  C102  H102  107.90  3.000
 IFS  H10D  C102  C82   111.34  3.000
 IFS  H10C  C102  C82   109.65  3.000
 IFS  H102  C102  C82   111.33  3.000
 IFS  C82   O21   P1    123.16  3.000
 IFS  C81   O22   P1    122.38  3.000
 IFS  H81   C81   C91   108.87  3.000
 IFS  H81   C81   O22   109.40  3.000
 IFS  C91   C81   O22   106.64  3.000
 IFS  H81   C81   C101  109.49  3.000
 IFS  C91   C81   C101  112.75  3.000
 IFS  O22   C81   C101  109.62  3.000
 IFS  H82   C82   C92   109.29  3.000
 IFS  H82   C82   O21   108.58  3.000
 IFS  C92   C82   O21   110.41  3.000
 IFS  H82   C82   C102  109.20  3.000
 IFS  C92   C82   C102  112.75  3.000
 IFS  O21   C82   C102  106.49  3.000
 IFS  H91B  C91   H91A  108.59  3.000
 IFS  H91B  C91   H91   108.06  3.000
 IFS  H91A  C91   H91   107.95  3.000
 IFS  H91B  C91   C81   110.88  3.000
 IFS  H91A  C91   C81   111.37  3.000
 IFS  H91   C91   C81   109.87  3.000
 IFS  H92B  C92   H92A  108.62  3.000
 IFS  H92B  C92   H92   107.87  3.000
 IFS  H92A  C92   H92   107.48  3.000
 IFS  H92B  C92   C82   111.36  3.000
 IFS  H92A  C92   C82   111.73  3.000
 IFS  H92   C92   C82   109.62  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
 IFS  CONST_01  C4    C3    C2   C1       0.00   0.0  0
 IFS  CONST_02  C4    C5    C6   C1       0.00   0.0  0
 IFS  CONST_03  C5    C6    C1   C2       0.00   0.0  0
 IFS  CONST_04  C5    C4    C3   C2       0.00   0.0  0
 IFS  CONST_05  C6    C1    C2   C3       0.00   0.0  0
 IFS  CONST_06  C6    C5    C4   C3       0.00   0.0  0
 IFS  CONST_07  C3    C2    C1   P1     180.00   0.0  0
 IFS  CONST_08  C5    C6    C1   P1     180.00   0.0  0
 IFS  CONST_09  C7    C2    C3   C4     180.00   0.0  0
 IFS  CONST_10  C7    C2    C1   C6     180.00   0.0  0
 IFS  CONST_11  H3    C3    C2   C1     180.00   0.0  0
 IFS  CONST_12  H5    C5    C6   C1     180.00   0.0  0
 IFS  CONST_13  H6    C6    C1   C2     180.00   0.0  0
 IFS  CONST_14  H4    C4    C3   C2     180.00   0.0  0
 IFS  Var_01    S1    C7    C2   C1     100.99  30.0  1
 IFS  Var_02    C2    C1    P1   O1      58.44  30.0  2
 IFS  Var_03    C102  C82   O21  P1    -155.16  30.0  2
 IFS  Var_04    C101  C81   O22  P1     -88.99  30.0  3
 IFS  Var_05    H91   C91   C81  C101    60.42  30.0  3
 IFS  Var_06    H92   C92   C82  C102    60.35  30.0  3
 IFS  Var_07    H102  C102  C82  O21     58.43  30.0  3
 IFS  Var_08    H101  C101  C81  O22    -56.70  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
 IFS  plan-1  C1  0.020
 IFS  plan-1  P1  0.020
 IFS  plan-1  C2  0.020
 IFS  plan-1  C3  0.020
 IFS  plan-1  C4  0.020
 IFS  plan-1  C5  0.020
 IFS  plan-1  C6  0.020
 IFS  plan-1  C7  0.020
 IFS  plan-1  H3  0.020
 IFS  plan-1  H4  0.020
 IFS  plan-1  H5  0.020
 IFS  plan-1  H6  0.020

