# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:33:09 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=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
 EUY  EUY  (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide  ligand  51  30  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EUY
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
 EUY  C10  C  CR6   0   0.585    0.1997  -0.0779  -1.3618
 EUY  C12  C  CR6   0   0.086   -3.3766   0.1413  -0.0617
 EUY  C13  C  CR16  0  -0.293   -4.1985   1.1625   0.4139
 EUY  C14  C  CR16  0  -0.300   -5.5692   0.9992   0.5065
 EUY  C15  C  CR6   0   0.410   -6.1407  -0.2090   0.1276
 EUY  C16  C  CR16  0  -0.300   -5.3415  -1.2475  -0.3355
 EUY  C17  C  CR16  0  -0.293   -3.9738  -1.0651  -0.4273
 EUY  C01  C  CH3   0  -0.656    4.6715  -0.3923  -1.7834
 EUY  C02  C  CT    0  -0.456    4.4910  -0.2600  -0.2677
 EUY  C03  C  CH2   0  -0.437    3.0083  -0.1067   0.1050
 EUY  C06  C  CR16  0   0.069    0.1006   1.3681   0.5583
 EUY  C07  C  CR16  0  -0.459   -1.2310   1.1840   0.7217
 EUY  C08  C  CR6   0   0.232   -1.9224   0.3433  -0.1920
 EUY  C09  C  CR16  0  -0.534   -1.2146  -0.2560  -1.1951
 EUY  C20  C  CR15  0  -0.134   -9.5392   0.0244   0.5921
 EUY  C21  C  CR15  0  -0.134   -9.4141  -1.2576   0.0427
 EUY  C23  C  C     0   0.585    5.0487  -1.4852   0.4950
 EUY  N05  N  NR6   0  -0.511    0.7972   0.7807  -0.4442
 EUY  N18  N  NR5   0  -0.225   -7.5355  -0.3821   0.2125
 EUY  N19  N  N     0  -0.236   -8.3341   0.5492   0.6860
 EUY  N22  N  N     0  -0.236   -8.1358  -1.4822  -0.1859
 EUY  N25  N  NH1   0  -0.356    6.2347  -1.9330   0.0603
 EUY  O11  O  O     0  -0.516    0.8726  -0.6115  -2.2412
 EUY  O24  O  O     0  -0.442    4.4350  -2.0053   1.4057
 EUY  O26  O  OH1   0  -0.535    6.8023  -3.0202   0.6428
 EUY  S27  S  S     0   1.217    5.4632   1.2146   0.2421
 EUY  H1   H  HCR6  0   0.270   -3.7758   2.1174   0.6969
 EUY  H2   H  HCR6  0   0.287   -6.1830   1.8135   0.8633
 EUY  H3   H  HCR6  0   0.287   -5.7769  -2.1935  -0.6225
 EUY  H4   H  HCR6  0   0.268   -3.3660  -1.8902  -0.7750
 EUY  H5   H  HCH3  0   0.270    4.3417   0.5035  -2.3037
 EUY  H6   H  HCH3  0   0.264    5.6980  -0.5787  -2.0894
 EUY  H7   H  HCH3  0   0.283    4.0615  -1.2233  -2.1355
 EUY  H8   H  HCH2  0   0.293    2.5453  -1.0525  -0.1802
 EUY  H9   H  HCH2  0   0.275    2.8868  -0.0320   1.1864
 EUY  H10  H  HCH2  0   0.276    2.4342   1.9865  -0.0949
 EUY  H11  H  HCH2  0   0.278    2.4657   1.1285  -1.6197
 EUY  H12  H  HCR6  0   0.308    0.6727   1.9976   1.2254
 EUY  H13  H  HCR6  0   0.276   -1.7315   1.6612   1.5505
 EUY  H14  H  HCR6  0   0.269   -1.7046  -0.8820  -1.9292
 EUY  H15  H  HCR5  0   0.290  -10.4189   0.5603   0.9074
 EUY  H16  H  HCR5  0   0.290  -10.1705  -1.9898  -0.1857
 EUY  H17  H  HCH3  0   0.300    5.6086   0.4716   2.5073
 EUY  H18  H  HCH3  0   0.327    5.8297   2.2250   2.3075
 EUY  H19  H  HCH3  0   0.296    4.1946   1.5316   2.2345
 EUY  H20  H  HNH1  0   0.421    6.8347  -1.4204  -0.5689
 EUY  H21  H  HOH1  0   0.479    7.2198  -2.7188   1.4622
 EUY  C04  C  CH2   0  -0.326    2.2303   1.0278  -0.5636
 EUY  C28  C  CH3   0  -0.792    5.2421   1.3607   2.0003
 EUY  O29  O  OS    0  -0.666    6.8744   0.9398  -0.0291
 EUY  O30  O  OS    0  -0.656    4.8686   2.3873  -0.3975

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
 EUY  O26  N25  single    1.358  0.020  1.358
 EUY  N25  C23  single    1.340  0.020  1.340
 EUY  O24  C23  double    1.215  0.020  1.215
 EUY  C23  C02  single    1.547  0.020  1.547
 EUY  C01  C02  single    1.532  0.020  1.532
 EUY  C04  N05  single    1.459  0.020  1.459
 EUY  C04  C03  single    1.530  0.020  1.530
 EUY  C02  C03  single    1.537  0.020  1.537
 EUY  C02  S27  single    1.838  0.020  1.838
 EUY  C06  N05  single    1.355  0.020  1.355
 EUY  C06  C07  double    1.354  0.020  1.354
 EUY  N05  C10  single    1.391  0.020  1.391
 EUY  O29  S27  double    1.463  0.020  1.463
 EUY  S27  C28  single    1.778  0.020  1.778
 EUY  S27  O30  double    1.462  0.020  1.462
 EUY  O11  C10  double    1.229  0.020  1.229
 EUY  C07  C08  single    1.421  0.020  1.421
 EUY  C10  C09  single    1.435  0.020  1.435
 EUY  C08  C09  double    1.366  0.020  1.366
 EUY  C08  C12  single    1.474  0.020  1.474
 EUY  C13  C12  aromatic  1.394  0.020  1.394
 EUY  C13  C14  aromatic  1.384  0.020  1.384
 EUY  C12  C17  aromatic  1.395  0.020  1.395
 EUY  C14  C15  aromatic  1.389  0.020  1.389
 EUY  C17  C16  aromatic  1.383  0.020  1.383
 EUY  C15  C16  aromatic  1.390  0.020  1.390
 EUY  C15  N18  single    1.408  0.020  1.408
 EUY  N19  N18  aromatic  1.315  0.020  1.315
 EUY  N19  C20  aromatic  1.318  0.020  1.318
 EUY  N18  N22  aromatic  1.315  0.020  1.315
 EUY  C20  C21  aromatic  1.400  0.020  1.400
 EUY  N22  C21  aromatic  1.318  0.020  1.318
 EUY  C13  H1   single    0.930  0.020  1.080
 EUY  C14  H2   single    0.930  0.020  1.080
 EUY  C16  H3   single    0.930  0.020  1.080
 EUY  C17  H4   single    0.930  0.020  1.080
 EUY  C01  H5   single    0.970  0.020  1.090
 EUY  C01  H6   single    0.970  0.020  1.090
 EUY  C01  H7   single    0.970  0.020  1.090
 EUY  C03  H8   single    0.970  0.020  1.090
 EUY  C03  H9   single    0.970  0.020  1.090
 EUY  C04  H10  single    0.970  0.020  1.090
 EUY  C04  H11  single    0.970  0.020  1.090
 EUY  C06  H12  single    0.930  0.020  1.080
 EUY  C07  H13  single    0.930  0.020  1.080
 EUY  C09  H14  single    0.930  0.020  1.080
 EUY  C20  H15  single    0.930  0.020  1.080
 EUY  C21  H16  single    0.930  0.020  1.080
 EUY  C28  H17  single    0.970  0.020  1.090
 EUY  C28  H18  single    0.970  0.020  1.090
 EUY  C28  H19  single    0.970  0.020  1.090
 EUY  N25  H20  single    0.860  0.020  1.020
 EUY  O26  H21  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
 EUY  O11  C10  N05  120.30  3.000
 EUY  O11  C10  C09  124.66  3.000
 EUY  N05  C10  C09  115.04  3.000
 EUY  C08  C12  C17  121.18  3.000
 EUY  C17  C12  C13  118.06  3.000
 EUY  C08  C12  C13  120.75  3.000
 EUY  H1   C13  C14  118.28  3.000
 EUY  H1   C13  C12  120.34  3.000
 EUY  C14  C13  C12  121.35  3.000
 EUY  H2   C14  C15  120.79  3.000
 EUY  H2   C14  C13  119.73  3.000
 EUY  C15  C14  C13  119.47  3.000
 EUY  N18  C15  C16  119.86  3.000
 EUY  N18  C15  C14  119.87  3.000
 EUY  C16  C15  C14  120.27  3.000
 EUY  H3   C16  C17  119.77  3.000
 EUY  H3   C16  C15  120.73  3.000
 EUY  C17  C16  C15  119.49  3.000
 EUY  H4   C17  C16  118.44  3.000
 EUY  H4   C17  C12  120.21  3.000
 EUY  C16  C17  C12  121.34  3.000
 EUY  H7   C01  H6   107.88  3.000
 EUY  H7   C01  H5   107.70  3.000
 EUY  H6   C01  H5   107.04  3.000
 EUY  H7   C01  C02  108.64  3.000
 EUY  H6   C01  C02  113.85  3.000
 EUY  H5   C01  C02  111.50  3.000
 EUY  S27  C02  C23  107.93  3.000
 EUY  S27  C02  C03  111.29  3.000
 EUY  C23  C02  C03  107.89  3.000
 EUY  S27  C02  C01  106.34  3.000
 EUY  C03  C02  C01  111.24  3.000
 EUY  C23  C02  C01  112.14  3.000
 EUY  H9   C03  H8   105.74  3.000
 EUY  H9   C03  C04  109.03  3.000
 EUY  H8   C03  C04  108.23  3.000
 EUY  H9   C03  C02  110.78  3.000
 EUY  H8   C03  C02  105.05  3.000
 EUY  C04  C03  C02  117.31  3.000
 EUY  H12  C06  N05  115.91  3.000
 EUY  H12  C06  C07  121.68  3.000
 EUY  N05  C06  C07  122.41  3.000
 EUY  H13  C07  C08  121.98  3.000
 EUY  H13  C07  C06  119.24  3.000
 EUY  C08  C07  C06  118.76  3.000
 EUY  C09  C08  C07  118.65  3.000
 EUY  C09  C08  C12  121.06  3.000
 EUY  C07  C08  C12  120.28  3.000
 EUY  H14  C09  C08  121.15  3.000
 EUY  H14  C09  C10  116.06  3.000
 EUY  C08  C09  C10  122.78  3.000
 EUY  H15  C20  N19  121.86  3.000
 EUY  H15  C20  C21  130.03  3.000
 EUY  N19  C20  C21  108.11  3.000
 EUY  H16  C21  N22  121.90  3.000
 EUY  H16  C21  C20  129.99  3.000
 EUY  N22  C21  C20  108.10  3.000
 EUY  O24  C23  N25  123.16  3.000
 EUY  O24  C23  C02  121.76  3.000
 EUY  N25  C23  C02  115.07  3.000
 EUY  C06  N05  C04  119.48  3.000
 EUY  C06  N05  C10  122.32  3.000
 EUY  C04  N05  C10  118.19  3.000
 EUY  N22  N18  N19  115.10  3.000
 EUY  N22  N18  C15  122.47  3.000
 EUY  N19  N18  C15  122.43  3.000
 EUY  N18  N19  C20  104.34  3.000
 EUY  N18  N22  C21  104.34  3.000
 EUY  H20  N25  O26  115.18  3.000
 EUY  H20  N25  C23  123.96  3.000
 EUY  O26  N25  C23  119.89  3.000
 EUY  H21  O26  N25  107.10  3.000
 EUY  O30  S27  O29  117.50  3.000
 EUY  O30  S27  C28  108.43  3.000
 EUY  O29  S27  C28  108.59  3.000
 EUY  O30  S27  C02  107.88  3.000
 EUY  C28  S27  C02  105.93  3.000
 EUY  O29  S27  C02  107.94  3.000
 EUY  H11  C04  H10  107.27  3.000
 EUY  H11  C04  N05  107.93  3.000
 EUY  H10  C04  N05  107.37  3.000
 EUY  H11  C04  C03  112.54  3.000
 EUY  H10  C04  C03  111.75  3.000
 EUY  N05  C04  C03  109.76  3.000
 EUY  H19  C28  H18  109.53  3.000
 EUY  H19  C28  H17  110.68  3.000
 EUY  H18  C28  H17  109.60  3.000
 EUY  H19  C28  S27  110.23  3.000
 EUY  H18  C28  S27  106.08  3.000
 EUY  H17  C28  S27  110.61  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
 EUY  CONST_01  C15  C14  C13  C12    0.00   0.0  0
 EUY  CONST_02  C15  C16  C17  C12    0.00   0.0  0
 EUY  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 EUY  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 EUY  CONST_05  N18  C15  C14  C13  180.00   0.0  0
 EUY  CONST_06  C17  C12  C13  C14    0.00   0.0  0
 EUY  CONST_07  C17  C16  C15  C14    0.00   0.0  0
 EUY  CONST_08  N19  N18  C15  C14    0.00   0.0  0
 EUY  CONST_09  N22  N18  C15  C14  180.00   0.0  0
 EUY  CONST_10  C20  N19  N18  C15  180.00   0.0  0
 EUY  CONST_11  C21  N22  N18  C15  180.00   0.0  0
 EUY  CONST_12  N19  N18  C15  C16  180.00   0.0  0
 EUY  CONST_13  N22  N18  C15  C16    0.00   0.0  0
 EUY  CONST_14  N18  C15  C16  C17  180.00   0.0  0
 EUY  CONST_15  N22  N18  N19  C20    0.00   0.0  0
 EUY  CONST_16  N18  N22  C21  C20    0.00   0.0  0
 EUY  CONST_17  N18  N19  C20  C21    0.00   0.0  0
 EUY  CONST_18  N19  N18  N22  C21    0.00   0.0  0
 EUY  CONST_19  N22  C21  C20  N19    0.00   0.0  0
 EUY  CONST_20  C08  C12  C13  C14  180.00   0.0  0
 EUY  CONST_21  C08  C12  C17  C16  180.00   0.0  0
 EUY  CONST_22  C09  C10  N05  C06    0.00   0.0  0
 EUY  CONST_23  C09  C10  N05  C04  180.00   0.0  0
 EUY  CONST_24  O11  C10  N05  C06  180.00   0.0  0
 EUY  CONST_25  H2   C14  C13  C12  180.00   0.0  0
 EUY  CONST_26  H3   C16  C17  C12  180.00   0.0  0
 EUY  CONST_27  H4   C17  C12  C13  180.00   0.0  0
 EUY  CONST_28  H1   C13  C14  C15  180.00   0.0  0
 EUY  CONST_29  H15  C20  N19  N18  180.00   0.0  0
 EUY  CONST_30  H16  C21  N22  N18  180.00   0.0  0
 EUY  CONST_31  O11  C10  N05  C04    0.00   0.0  0
 EUY  CONST_32  O26  N25  C23  C02  180.00   0.0  0
 EUY  CONST_33  O26  N25  C23  O24    0.00   0.0  0
 EUY  CONST_34  H20  N25  C23  C02    0.00   0.0  0
 EUY  Var_01    C07  C08  C12  C13   32.84  30.0  2
 EUY  Var_02    C03  C04  N05  C10  -82.33  30.0  3
 EUY  Var_03    N05  C04  C03  C02  162.06  30.0  1
 EUY  Var_04    H17  C28  S27  C02   60.37  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
 EUY  chir_01  C02  C01  C03  S27  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
 EUY  plan-1  C15  0.020
 EUY  plan-1  C20  0.020
 EUY  plan-1  C21  0.020
 EUY  plan-1  N18  0.020
 EUY  plan-1  N19  0.020
 EUY  plan-1  N22  0.020
 EUY  plan-1  H15  0.020
 EUY  plan-1  H16  0.020
 EUY  plan-2  C12  0.020
 EUY  plan-2  C13  0.020
 EUY  plan-2  C14  0.020
 EUY  plan-2  C15  0.020
 EUY  plan-2  C16  0.020
 EUY  plan-2  C17  0.020
 EUY  plan-2  C08  0.020
 EUY  plan-2  N18  0.020
 EUY  plan-2  H1   0.020
 EUY  plan-2  H2   0.020
 EUY  plan-2  H3   0.020
 EUY  plan-2  H4   0.020
 EUY  plan-3  C10  0.020
 EUY  plan-3  C12  0.020
 EUY  plan-3  C06  0.020
 EUY  plan-3  C07  0.020
 EUY  plan-3  C08  0.020
 EUY  plan-3  C09  0.020
 EUY  plan-3  N05  0.020
 EUY  plan-3  O11  0.020
 EUY  plan-3  H12  0.020
 EUY  plan-3  H13  0.020
 EUY  plan-3  H14  0.020
 EUY  plan-3  C04  0.020
 EUY  plan-4  C02  0.020
 EUY  plan-4  C23  0.020
 EUY  plan-4  N25  0.020
 EUY  plan-4  O24  0.020
 EUY  plan-4  O26  0.020
 EUY  plan-4  H20  0.020

