# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:59:15 2021
#   Inital geometry file: a 91 line input string
#   Ligand name: (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
#
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
 U44  U44  (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide  ligand  39  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U44
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
 U44  C21  C  CH2   0  -0.570  4.6703   1.7882  -0.1402
 U44  C22  C  CH2   0  -0.284  5.1337   3.1986   0.1903
 U44  C24  C  CH2   0  -0.590  5.3393   5.5042  -2.8106
 U44  C26  C  C     0   0.513  4.2297   4.0642  -5.4764
 U44  C28  C  CT    0  -0.131  3.8772   1.5369  -5.3127
 U44  S2   S  S2    0  -0.241  5.9867   0.7168  -0.7954
 U44  N5   N  NH1   0  -0.636  5.5347   3.9574  -0.9705
 U44  C23  C  C     0   0.564  4.6929   4.7341  -1.6770
 U44  O6   O  O     0  -0.494  3.5034   4.8352  -1.4127
 U44  C25  C  CH2   0  -0.303  4.3407   5.9177  -3.8805
 U44  N6   N  NH1   0  -0.612  3.6756   4.7960  -4.5020
 U44  O7   O  O     0  -0.499  5.3281   4.3130  -5.9572
 U44  C27  C  CH1   0  -0.010  3.4125   2.8710  -5.9601
 U44  O8   O  OH1   0  -0.675  2.0561   3.1538  -5.7072
 U44  C29  C  CH3   0  -0.658  3.7387   1.5804  -3.7920
 U44  C30  C  CH3   0  -0.639  5.3301   1.2391  -5.6879
 U44  C31  C  CH3   0  -0.673  3.0039   0.4051  -5.8674
 U44  H1   H  HCH2  0   0.289  4.3325   1.2953   0.7720
 U44  H2   H  HCH2  0   0.282  3.8287   1.8028  -0.8332
 U44  H3   H  HCH2  0   0.261  5.9760   3.1586   0.8801
 U44  H4   H  HCH2  0   0.258  4.3238   3.7251   0.6969
 U44  H5   H  HCH2  0   0.262  6.1559   4.9288  -3.2521
 U44  H6   H  HCH2  0   0.286  5.7945   6.4063  -2.3893
 U44  H7   H  HSH1  0   0.209  6.1602   1.3311  -1.9711
 U44  H8   H  HNH1  0   0.402  6.5047   3.9318  -1.2388
 U44  H9   H  HCH2  0   0.259  4.8563   6.5021  -4.6420
 U44  H10  H  HCH2  0   0.257  3.5738   6.5594  -3.4509
 U44  H11  H  HNH1  0   0.402  2.7745   4.5240  -4.1457
 U44  H12  H  HCH1  0   0.238  3.5980   2.7896  -7.0411
 U44  H13  H  HOH1  0   0.463  1.5137   2.4458  -6.0674
 U44  H14  H  HCH3  0   0.233  2.7234   1.8291  -3.4795
 U44  H15  H  HCH3  0   0.232  3.9866   0.6069  -3.3643
 U44  H16  H  HCH3  0   0.219  4.4135   2.3115  -3.3416
 U44  H17  H  HCH3  0   0.225  5.6072   0.2512  -5.3166
 U44  H18  H  HCH3  0   0.225  5.4713   1.2363  -6.7705
 U44  H19  H  HCH3  0   0.232  6.0273   1.9585  -5.2608
 U44  H20  H  HCH3  0   0.226  1.9583   0.4860  -5.5632
 U44  H21  H  HCH3  0   0.234  3.0415   0.3690  -6.9589
 U44  H22  H  HCH3  0   0.243  3.3594  -0.5567  -5.4947

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
 U44  C30  C28  single  1.530  0.020  1.530
 U44  O7   C26  double  1.225  0.020  1.225
 U44  C27  C26  single  1.525  0.020  1.525
 U44  C27  C28  single  1.554  0.020  1.554
 U44  C27  O8   single  1.408  0.020  1.408
 U44  C31  C28  single  1.533  0.020  1.533
 U44  C26  N6   single  1.339  0.020  1.339
 U44  C28  C29  single  1.528  0.020  1.528
 U44  N6   C25  single  1.445  0.020  1.445
 U44  C25  C24  single  1.521  0.020  1.521
 U44  C24  C23  single  1.515  0.020  1.515
 U44  C23  N5   single  1.346  0.020  1.346
 U44  C23  O6   double  1.223  0.020  1.223
 U44  N5   C22  single  1.444  0.020  1.444
 U44  C22  C21  single  1.521  0.020  1.521
 U44  C21  S2   single  1.819  0.020  1.819
 U44  C21  H1   single  0.970  0.020  1.090
 U44  C21  H2   single  0.970  0.020  1.090
 U44  C22  H3   single  0.970  0.020  1.090
 U44  C22  H4   single  0.970  0.020  1.090
 U44  C24  H5   single  0.970  0.020  1.090
 U44  C24  H6   single  0.970  0.020  1.090
 U44  S2   H7   single  1.200  0.020  1.300
 U44  N5   H8   single  0.860  0.020  1.020
 U44  C25  H9   single  0.970  0.020  1.090
 U44  C25  H10  single  0.970  0.020  1.090
 U44  N6   H11  single  0.860  0.020  1.020
 U44  C27  H12  single  0.970  0.020  1.090
 U44  O8   H13  single  0.850  0.020  0.980
 U44  C29  H14  single  0.970  0.020  1.090
 U44  C29  H15  single  0.970  0.020  1.090
 U44  C29  H16  single  0.970  0.020  1.090
 U44  C30  H17  single  0.970  0.020  1.090
 U44  C30  H18  single  0.970  0.020  1.090
 U44  C30  H19  single  0.970  0.020  1.090
 U44  C31  H20  single  0.970  0.020  1.090
 U44  C31  H21  single  0.970  0.020  1.090
 U44  C31  H22  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
 U44  H2   C21  H1   107.37  3.000
 U44  H2   C21  S2   109.72  3.000
 U44  H1   C21  S2   105.02  3.000
 U44  H2   C21  C22  111.16  3.000
 U44  H1   C21  C22  109.38  3.000
 U44  S2   C21  C22  113.82  3.000
 U44  H4   C22  H3   107.32  3.000
 U44  H4   C22  N5   109.03  3.000
 U44  H3   C22  N5   108.28  3.000
 U44  H4   C22  C21  108.80  3.000
 U44  H3   C22  C21  109.82  3.000
 U44  N5   C22  C21  113.41  3.000
 U44  H6   C24  H5   106.19  3.000
 U44  H6   C24  C25  108.65  3.000
 U44  H5   C24  C25  110.48  3.000
 U44  H6   C24  C23  107.95  3.000
 U44  H5   C24  C23  110.71  3.000
 U44  C25  C24  C23  112.60  3.000
 U44  C27  C26  O7   121.00  3.000
 U44  C27  C26  N6   115.90  3.000
 U44  O7   C26  N6   123.09  3.000
 U44  C31  C28  C30  107.96  3.000
 U44  C31  C28  C29  109.24  3.000
 U44  C30  C28  C29  109.62  3.000
 U44  C29  C28  C27  111.30  3.000
 U44  C31  C28  C27  108.22  3.000
 U44  C30  C28  C27  110.42  3.000
 U44  H7   S2   C21   98.04  3.000
 U44  H8   N5   C23  118.52  3.000
 U44  H8   N5   C22  117.94  3.000
 U44  C23  N5   C22  123.48  3.000
 U44  O6   C23  N5   122.87  3.000
 U44  O6   C23  C24  122.33  3.000
 U44  N5   C23  C24  114.78  3.000
 U44  H10  C25  H9   107.04  3.000
 U44  H10  C25  N6   107.65  3.000
 U44  H9   C25  N6   109.49  3.000
 U44  H10  C25  C24  110.20  3.000
 U44  H9   C25  C24  109.08  3.000
 U44  N6   C25  C24  113.20  3.000
 U44  H11  N6   C25  118.02  3.000
 U44  H11  N6   C26  118.72  3.000
 U44  C25  N6   C26  123.16  3.000
 U44  H12  C27  O8   110.71  3.000
 U44  H12  C27  C28  107.19  3.000
 U44  O8   C27  C28  112.68  3.000
 U44  H12  C27  C26  106.22  3.000
 U44  O8   C27  C26  107.58  3.000
 U44  C28  C27  C26  112.29  3.000
 U44  H13  O8   C27  109.15  3.000
 U44  H16  C29  H15  107.16  3.000
 U44  H16  C29  H14  107.72  3.000
 U44  H15  C29  H14  107.60  3.000
 U44  H16  C29  C28  111.94  3.000
 U44  H15  C29  C28  110.12  3.000
 U44  H14  C29  C28  112.08  3.000
 U44  H19  C30  H18  107.93  3.000
 U44  H19  C30  H17  107.58  3.000
 U44  H18  C30  H17  107.60  3.000
 U44  H19  C30  C28  112.53  3.000
 U44  H18  C30  C28  111.50  3.000
 U44  H17  C30  C28  109.51  3.000
 U44  H22  C31  H21  107.51  3.000
 U44  H22  C31  H20  106.39  3.000
 U44  H21  C31  H20  108.28  3.000
 U44  H22  C31  C28  109.97  3.000
 U44  H21  C31  C28  111.48  3.000
 U44  H20  C31  C28  112.94  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
 U44  CONST_01  C24  C23  N5   C22   180.00   0.0  0
 U44  CONST_02  O6   C23  N5   C22     0.00   0.0  0
 U44  CONST_03  O7   C26  N6   C25     0.00   0.0  0
 U44  CONST_04  C27  C26  N6   C25   180.00   0.0  0
 U44  CONST_05  H8   N5   C23  C24     0.00   0.0  0
 U44  CONST_06  H11  N6   C26  O7    180.00   0.0  0
 U44  Var_01    C23  N5   C22  C21    90.85  30.0  1
 U44  Var_02    C26  N6   C25  C24   -80.73  30.0  2
 U44  Var_03    N5   C22  C21  S2     65.99  30.0  1
 U44  Var_04    C25  C24  C23  N5    157.77  30.0  1
 U44  Var_05    N6   C25  C24  C23   -60.29  30.0  2
 U44  Var_06    H17  C30  C28  C27  -173.96  30.0  3
 U44  Var_07    H20  C31  C28  C27   -66.00  30.0  3
 U44  Var_08    H14  C29  C28  C27    55.33  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
 U44  chir_01  C27  C26  C28  O8  negativ

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
 U44  plan-1  C26  0.020
 U44  plan-1  C25  0.020
 U44  plan-1  N6   0.020
 U44  plan-1  O7   0.020
 U44  plan-1  C27  0.020
 U44  plan-1  H11  0.020
 U44  plan-2  C22  0.020
 U44  plan-2  C24  0.020
 U44  plan-2  N5   0.020
 U44  plan-2  C23  0.020
 U44  plan-2  O6   0.020
 U44  plan-2  H8   0.020

