# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:28:38 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2R)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-N-hydroxy-2-(tetrahydro-2H-pyran-4-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1F)[S](=O)(=O)N[C@H](C2CCOCC2)C(=O)NO
#
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
 915  915  (2R)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-N-hydroxy-2-(tetrahydro-2H-pyran-4-yl)ethanamide  ligand  42  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_915
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
 915  C1    C  CR6   0  -0.202  -1.7058  -1.0680  -0.2192
 915  C2    C  CR16  0  -0.238  -2.3785  -0.0116  -0.8241
 915  C3    C  CR6   0  -0.086  -3.4841   0.5617  -0.2170
 915  C4    C  CR6   0   0.544  -3.8732   0.0226   1.0062
 915  C5    C  CR16  0  -0.396  -3.2225  -1.0263   1.6209
 915  C6    C  CR16  0  -0.233  -2.1167  -1.5858   0.9975
 915  F10   F  F     0  -0.299  -4.9370   0.5581   1.6152
 915  C11   C  CH3   0  -0.713  -4.2335   1.6994  -0.8385
 915  S15   S  S     0   1.368  -0.3048  -1.7513  -1.0489
 915  N16   N  NC1   0  -0.722   0.7554  -0.4805  -0.9871
 915  C17   C  CH1   0  -0.255   1.4484  -0.2595   0.2686
 915  C18   C  C     0   0.552   2.6896  -1.1481   0.3534
 915  N19   N  NH1   0  -0.368   3.0212  -1.4815   1.6074
 915  O20   O  OH1   0  -0.539   4.2093  -2.0885   1.8698
 915  O21   O  O     0  -0.464   3.3117  -1.4861  -0.6362
 915  O22   O  OS    0  -0.643   0.1673  -2.8868  -0.2675
 915  O23   O  OS    0  -0.653  -0.6089  -1.9408  -2.4579
 915  C27   C  CH1   0  -0.238   1.8126   1.2238   0.4417
 915  C29   C  CH2   0  -0.457   2.6742   1.7943  -0.6828
 915  C30   C  CH2   0  -0.178   2.9265   3.2749  -0.4374
 915  O31   O  O2    0  -0.483   1.7273   4.0059  -0.3128
 915  C32   C  CH2   0  -0.180   0.9362   3.5448   0.7603
 915  C33   C  CH2   0  -0.443   0.5583   2.0800   0.6032
 915  H2    H  HCR6  0   0.289  -2.0429   0.3809  -1.7758
 915  H5    H  HCR6  0   0.294  -3.5703  -1.4025   2.5735
 915  H6    H  HCR6  0   0.293  -1.5933  -2.4066   1.4672
 915  H111  H  HCH3  0   0.260  -5.2621   1.4194  -1.0685
 915  H112  H  HCH3  0   0.258  -4.2709   2.5647  -0.1766
 915  H113  H  HCH3  0   0.254  -3.7573   2.0076  -1.7667
 915  H16   H  HNC1  0   0.411   1.3738  -0.5018  -1.7941
 915  H17   H  HCH1  0   0.291   0.7639  -0.5039   1.0878
 915  H19   H  HNH1  0   0.420   2.5216  -1.1447   2.4181
 915  H20   H  HOH1  0   0.480   4.0324  -3.0386   1.8777
 915  H27   H  HCH1  0   0.251   2.3865   1.2904   1.3749
 915  H291  H  HCH2  0   0.249   3.6363   1.2825  -0.7524
 915  H292  H  HCH2  0   0.228   2.1720   1.6757  -1.6478
 915  H301  H  HCH2  0   0.198   3.5418   3.3937   0.4671
 915  H302  H  HCH2  0   0.238   3.4809   3.7109  -1.2698
 915  H321  H  HCH2  0   0.197   1.4671   3.6870   1.7137
 915  H322  H  HCH2  0   0.237   0.0422   4.1700   0.7889
 915  H331  H  HCH2  0   0.238  -0.0947   1.9574  -0.2652
 915  H332  H  HCH2  0   0.240  -0.0098   1.7640   1.4821

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
 915  C1   C2    aromatic  1.391  0.020  1.391
 915  C1   C6    aromatic  1.385  0.020  1.385
 915  C1   S15   single    1.766  0.020  1.766
 915  C2   C3    aromatic  1.385  0.020  1.385
 915  C2   H2    single    0.930  0.020  1.080
 915  C3   C4    aromatic  1.392  0.020  1.392
 915  C3   C11   single    1.497  0.020  1.497
 915  C4   C5    aromatic  1.379  0.020  1.379
 915  C4   F10   single    1.338  0.020  1.338
 915  C5   C6    aromatic  1.387  0.020  1.387
 915  C5   H5    single    0.930  0.020  1.080
 915  C6   H6    single    0.930  0.020  1.080
 915  C11  H111  single    0.970  0.020  1.090
 915  C11  H112  single    0.970  0.020  1.090
 915  C11  H113  single    0.970  0.020  1.090
 915  S15  N16   single    1.656  0.020  1.656
 915  S15  O22   double    1.457  0.020  1.457
 915  S15  O23   double    1.454  0.020  1.454
 915  N16  C17   single    1.451  0.020  1.451
 915  N16  H16   single    0.890  0.020  1.040
 915  C17  C18   single    1.529  0.020  1.529
 915  C17  C27   single    1.537  0.020  1.537
 915  C17  H17   single    0.970  0.020  1.090
 915  C18  N19   single    1.339  0.020  1.339
 915  C18  O21   double    1.217  0.020  1.217
 915  N19  O20   single    1.360  0.020  1.360
 915  N19  H19   single    0.860  0.020  1.020
 915  O20  H20   single    0.850  0.020  0.980
 915  C27  C29   single    1.527  0.020  1.527
 915  C27  C33   single    1.527  0.020  1.527
 915  C27  H27   single    0.970  0.020  1.090
 915  C29  C30   single    1.522  0.020  1.522
 915  C29  H291  single    0.970  0.020  1.090
 915  C29  H292  single    0.970  0.020  1.090
 915  C30  O31   single    1.410  0.020  1.410
 915  C30  H301  single    0.970  0.020  1.090
 915  C30  H302  single    0.970  0.020  1.090
 915  O31  C32   single    1.411  0.020  1.411
 915  C32  C33   single    1.521  0.020  1.521
 915  C32  H321  single    0.970  0.020  1.090
 915  C32  H322  single    0.970  0.020  1.090
 915  C33  H331  single    0.970  0.020  1.090
 915  C33  H332  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
 915  S15   C1   C6    120.24  3.000
 915  S15   C1   C2    118.25  3.000
 915  C6    C1   C2    121.51  3.000
 915  H2    C2   C3    118.85  3.000
 915  H2    C2   C1    120.51  3.000
 915  C3    C2   C1    120.64  3.000
 915  C11   C3   C4    121.27  3.000
 915  C11   C3   C2    122.13  3.000
 915  C4    C3   C2    116.60  3.000
 915  F10   C4   C5    118.48  3.000
 915  F10   C4   C3    117.86  3.000
 915  C5    C4   C3    123.66  3.000
 915  H5    C5   C6    120.78  3.000
 915  H5    C5   C4    120.36  3.000
 915  C6    C5   C4    118.86  3.000
 915  H6    C6   C5    119.80  3.000
 915  H6    C6   C1    121.47  3.000
 915  C5    C6   C1    118.72  3.000
 915  H113  C11  H112  107.96  3.000
 915  H113  C11  H111  107.80  3.000
 915  H112  C11  H111  107.43  3.000
 915  H113  C11  C3    110.51  3.000
 915  H112  C11  C3    111.61  3.000
 915  H111  C11  C3    111.37  3.000
 915  O23   S15  O22   119.08  3.000
 915  O23   S15  N16   105.67  3.000
 915  O22   S15  N16   111.75  3.000
 915  O23   S15  C1    109.87  3.000
 915  O22   S15  C1    107.86  3.000
 915  N16   S15  C1    101.15  3.000
 915  H16   N16  C17   113.55  3.000
 915  H16   N16  S15   110.09  3.000
 915  C17   N16  S15   117.06  3.000
 915  H17   C17  C27   106.22  3.000
 915  H17   C17  C18   109.65  3.000
 915  C27   C17  C18   111.24  3.000
 915  H17   C17  N16   108.34  3.000
 915  C27   C17  N16   110.95  3.000
 915  C18   C17  N16   110.31  3.000
 915  O21   C18  N19   124.45  3.000
 915  O21   C18  C17   122.10  3.000
 915  N19   C18  C17   113.43  3.000
 915  H19   N19  O20   115.22  3.000
 915  H19   N19  C18   123.10  3.000
 915  O20   N19  C18   120.54  3.000
 915  H20   O20  N19   106.29  3.000
 915  H27   C27  C33   107.79  3.000
 915  H27   C27  C29   107.96  3.000
 915  C33   C27  C29   109.38  3.000
 915  H27   C27  C17   106.15  3.000
 915  C33   C27  C17   110.99  3.000
 915  C29   C27  C17   114.28  3.000
 915  H292  C29  H291  107.30  3.000
 915  H292  C29  C30   108.89  3.000
 915  H291  C29  C30   108.67  3.000
 915  H292  C29  C27   110.48  3.000
 915  H291  C29  C27   111.65  3.000
 915  C30   C29  C27   109.77  3.000
 915  H302  C30  H301  107.44  3.000
 915  H302  C30  O31   107.00  3.000
 915  H301  C30  O31   110.30  3.000
 915  H302  C30  C29   110.49  3.000
 915  H301  C30  C29   109.29  3.000
 915  O31   C30  C29   112.19  3.000
 915  C32   O31  C30   112.01  3.000
 915  H322  C32  H321  107.37  3.000
 915  H322  C32  C33   110.54  3.000
 915  H321  C32  C33   109.50  3.000
 915  H322  C32  O31   106.98  3.000
 915  H321  C32  O31   110.26  3.000
 915  C33   C32  O31   112.06  3.000
 915  H332  C33  H331  107.20  3.000
 915  H332  C33  C32   108.93  3.000
 915  H331  C33  C32   109.78  3.000
 915  H332  C33  C27   110.47  3.000
 915  H331  C33  C27   110.10  3.000
 915  C32   C33  C27   110.29  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
 915  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 915  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 915  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 915  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 915  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 915  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 915  CONST_07  C11   C3   C2   C1   180.00   0.0  0
 915  CONST_08  F10   C4   C3   C2   180.00   0.0  0
 915  CONST_09  S15   C1   C2   C3   180.00   0.0  0
 915  CONST_10  C11   C3   C4   C5   180.00   0.0  0
 915  CONST_11  S15   C1   C6   C5   180.00   0.0  0
 915  CONST_12  F10   C4   C5   C6   180.00   0.0  0
 915  CONST_13  H5    C5   C6   C1   180.00   0.0  0
 915  CONST_14  H6    C6   C1   C2   180.00   0.0  0
 915  CONST_15  H2    C2   C3   C4   180.00   0.0  0
 915  CONST_16  O20   N19  C18  C17  180.00   0.0  0
 915  CONST_17  O21   C18  N19  O20    0.00   0.0  0
 915  CONST_18  H19   N19  C18  C17    0.00   0.0  0
 915  Var_01    O31   C30  C29  C27  -56.66  30.0  1
 915  Var_02    O31   C32  C33  C27   55.85  30.0  1
 915  Var_03    C33   C32  O31  C30  -59.36  30.0  1
 915  Var_04    N16   S15  C1   C2    66.22  30.0  2
 915  Var_05    H111  C11  C3   C2   117.18  30.0  2
 915  Var_06    C17   N16  S15  C1    78.47  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
 915  chir_01  C17  N16  C18  C27  negativ
 915  chir_02  C27  C33  C29  C17  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
 915  plan-1  C1   0.020
 915  plan-1  C2   0.020
 915  plan-1  C3   0.020
 915  plan-1  C4   0.020
 915  plan-1  C5   0.020
 915  plan-1  C6   0.020
 915  plan-1  F10  0.020
 915  plan-1  C11  0.020
 915  plan-1  S15  0.020
 915  plan-1  H2   0.020
 915  plan-1  H5   0.020
 915  plan-1  H6   0.020
 915  plan-2  C17  0.020
 915  plan-2  C18  0.020
 915  plan-2  N19  0.020
 915  plan-2  O20  0.020
 915  plan-2  O21  0.020
 915  plan-2  H19  0.020

