# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:02:32 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=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
 UKW  UKW  4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide  ligand  31  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UKW
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
 UKW  O01   O  O     0  -0.317   2.5143  -1.9128   0.6557
 UKW  C02   C  C     0   0.470   2.8096  -0.9817  -0.0284
 UKW  N03   N  N     0   0.007   3.9888  -1.0528  -0.9309
 UKW  O04   O  O     0  -0.200   4.0447  -2.0853  -1.5151
 UKW  C05   C  CH1   0  -0.231   2.1456   0.3707  -0.0312
 UKW  N06   N  NH1   0  -0.661   0.7292   0.2025   0.1451
 UKW  C07   C  C     0   0.540  -0.1848   0.5635  -0.7839
 UKW  O08   O  O     0  -0.463   0.1026   1.1468  -1.8149
 UKW  C09   C  CR6   0  -0.039  -1.5986   0.2092  -0.4606
 UKW  C10   C  CR16  0  -0.257  -2.6124   1.0336  -0.9432
 UKW  C11   C  CR16  0  -0.265  -3.9379   0.7372  -0.6881
 UKW  C12   C  CR6   0  -0.053  -4.2750  -0.4100   0.0359
 UKW  C13   C  CR16  0  -0.263  -3.2600  -1.2480   0.5010
 UKW  C14   C  CR16  0  -0.275  -1.9337  -0.9364   0.2574
 UKW  C15   C  CSP   0   0.309  -5.6423  -0.7256   0.2900
 UKW  C16   C  CSP1  0  -0.540  -6.7965  -0.9963   0.4964
 UKW  C25   C  CH1   0   0.058   2.7286   1.2850   1.0823
 UKW  C26   C  CH3   0  -0.697   4.2274   1.4720   0.9583
 UKW  O27   O  OH1   0  -0.650   2.1202   2.5446   1.0012
 UKW  H05   H  HCH1  0   0.309   2.3251   0.8546  -0.9938
 UKW  HN06  H  HNH1  0   0.419   0.4153  -0.2104   1.0105
 UKW  H10   H  HCR6  0   0.271  -2.3639   1.9192  -1.5123
 UKW  H11   H  HCR6  0   0.271  -4.7185   1.3917  -1.0516
 UKW  H13   H  HCR6  0   0.273  -3.5111  -2.1465   1.0479
 UKW  H14   H  HCR6  0   0.269  -1.1691  -1.6182   0.6080
 UKW  H16   H  H     0   0.286  -7.8191  -1.2357   0.6809
 UKW  H25   H  HCH1  0   0.230   2.5076   0.8039   2.0453
 UKW  H26   H  HCH3  0   0.241   4.5087   1.8356  -0.0307
 UKW  H26A  H  HCH3  0   0.259   4.5679   2.1934   1.7000
 UKW  H26B  H  HCH3  0   0.241   4.7642   0.5423   1.1454
 UKW  HO27  H  HOH1  0   0.458   1.2019   2.4667   1.2784

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
 UKW  C02  O01   double    1.192  0.020  1.192
 UKW  N03  C02   single    1.487  0.020  1.487
 UKW  C05  C02   single    1.507  0.020  1.507
 UKW  O04  N03   double    1.188  0.020  1.188
 UKW  N06  C05   single    1.437  0.020  1.437
 UKW  C25  C05   single    1.554  0.020  1.554
 UKW  C05  H05   single    0.939  0.020  1.096
 UKW  N06  C07   single    1.352  0.020  1.352
 UKW  N06  HN06  single    0.868  0.020  1.013
 UKW  C09  C07   single    1.493  0.020  1.493
 UKW  C07  O08   double    1.219  0.020  1.219
 UKW  C14  C09   aromatic  1.393  0.020  1.393
 UKW  C09  C10   aromatic  1.393  0.020  1.393
 UKW  C11  C10   aromatic  1.382  0.020  1.382
 UKW  C10  H10   single    0.929  0.020  1.085
 UKW  C12  C11   aromatic  1.398  0.020  1.398
 UKW  C11  H11   single    0.929  0.020  1.085
 UKW  C15  C12   single    1.426  0.020  1.426
 UKW  C13  C12   aromatic  1.396  0.020  1.396
 UKW  C13  C14   aromatic  1.384  0.020  1.384
 UKW  C13  H13   single    0.929  0.020  1.085
 UKW  C14  H14   single    0.929  0.020  1.085
 UKW  C16  C15   triple    1.203  0.020  1.203
 UKW  C16  H16   single    0.913  0.020  1.066
 UKW  O27  C25   single    1.401  0.020  1.401
 UKW  C25  C26   single    1.515  0.020  1.515
 UKW  C25  H25   single    0.939  0.020  1.096
 UKW  C26  H26   single    0.939  0.020  1.096
 UKW  C26  H26A  single    0.939  0.020  1.096
 UKW  C26  H26B  single    0.939  0.020  1.096
 UKW  O27  HO27  single    0.832  0.020  0.971

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
 UKW  C05   C02  N03   113.04  3.000
 UKW  C05   C02  O01   126.36  3.000
 UKW  N03   C02  O01   120.49  3.000
 UKW  O04   N03  C02   112.18  3.000
 UKW  H05   C05  C25   108.00  3.000
 UKW  H05   C05  N06   108.78  3.000
 UKW  C25   C05  N06   110.53  3.000
 UKW  H05   C05  C02   109.08  3.000
 UKW  C25   C05  C02   111.19  3.000
 UKW  N06   C05  C02   109.21  3.000
 UKW  HN06  N06  C07   119.22  3.000
 UKW  HN06  N06  C05   117.37  3.000
 UKW  C07   N06  C05   123.41  3.000
 UKW  C09   C07  O08   121.34  3.000
 UKW  O08   C07  N06   123.33  3.000
 UKW  C09   C07  N06   115.34  3.000
 UKW  C14   C09  C10   119.36  3.000
 UKW  C10   C09  C07   118.27  3.000
 UKW  C14   C09  C07   122.32  3.000
 UKW  H10   C10  C11   119.54  3.000
 UKW  H10   C10  C09   119.98  3.000
 UKW  C11   C10  C09   120.47  3.000
 UKW  H11   C11  C12   119.78  3.000
 UKW  H11   C11  C10   120.02  3.000
 UKW  C12   C11  C10   120.20  3.000
 UKW  C15   C12  C13   120.32  3.000
 UKW  C13   C12  C11   119.34  3.000
 UKW  C15   C12  C11   120.34  3.000
 UKW  H13   C13  C14   119.90  3.000
 UKW  H13   C13  C12   119.90  3.000
 UKW  C14   C13  C12   120.20  3.000
 UKW  H14   C14  C13   118.55  3.000
 UKW  H14   C14  C09   120.99  3.000
 UKW  C13   C14  C09   120.42  3.000
 UKW  C16   C15  C12   180.00  3.000
 UKW  H16   C16  C15   180.00  3.000
 UKW  H25   C25  O27   110.91  3.000
 UKW  H25   C25  C26   108.95  3.000
 UKW  O27   C25  C26   108.29  3.000
 UKW  H25   C25  C05   107.15  3.000
 UKW  C26   C25  C05   112.64  3.000
 UKW  O27   C25  C05   108.93  3.000
 UKW  H26B  C26  H26A  107.10  3.000
 UKW  H26B  C26  H26   108.24  3.000
 UKW  H26A  C26  H26   108.42  3.000
 UKW  H26B  C26  C25   111.58  3.000
 UKW  H26A  C26  C25   109.58  3.000
 UKW  H26   C26  C25   111.75  3.000
 UKW  HO27  O27  C25   108.96  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
 UKW  CONST_01  C12   C13  C14  C09    0.00   0.0  0
 UKW  CONST_02  C12   C11  C10  C09    0.00   0.0  0
 UKW  CONST_03  C13   C14  C09  C10    0.00   0.0  0
 UKW  CONST_04  C13   C12  C11  C10    0.00   0.0  0
 UKW  CONST_05  C14   C09  C10  C11    0.00   0.0  0
 UKW  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 UKW  CONST_07  C13   C14  C09  C07  180.00   0.0  0
 UKW  CONST_08  C11   C10  C09  C07  180.00   0.0  0
 UKW  CONST_09  C15   C12  C11  C10  180.00   0.0  0
 UKW  CONST_10  C15   C12  C13  C14  180.00   0.0  0
 UKW  CONST_11  H13   C13  C14  C09  180.00   0.0  0
 UKW  CONST_12  H11   C11  C10  C09  180.00   0.0  0
 UKW  CONST_13  H14   C14  C09  C10  180.00   0.0  0
 UKW  CONST_14  H10   C10  C11  C12  180.00   0.0  0
 UKW  CONST_15  C09   C07  N06  C05  180.00   0.0  0
 UKW  CONST_16  HN06  N06  C07  C09    0.00   0.0  0
 UKW  CONST_19  O08   C07  N06  C05    0.00   0.0  0
 UKW  Var_01    C14   C09  C07  N06  -33.10  30.0  2

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
 UKW  chir_01  C05  C02  N06  C25  negativ
 UKW  chir_02  C25  O27  C05  C26  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
 UKW  plan-1  C07   0.020
 UKW  plan-1  C09   0.020
 UKW  plan-1  C10   0.020
 UKW  plan-1  C11   0.020
 UKW  plan-1  C12   0.020
 UKW  plan-1  C13   0.020
 UKW  plan-1  C14   0.020
 UKW  plan-1  C15   0.020
 UKW  plan-1  C16   0.020
 UKW  plan-1  H10   0.020
 UKW  plan-1  H11   0.020
 UKW  plan-1  H13   0.020
 UKW  plan-1  H14   0.020
 UKW  plan-2  O01   0.020
 UKW  plan-2  C02   0.020
 UKW  plan-2  N03   0.020
 UKW  plan-2  O04   0.020
 UKW  plan-2  C05   0.020
 UKW  plan-3  C05   0.020
 UKW  plan-3  N06   0.020
 UKW  plan-3  C07   0.020
 UKW  plan-3  O08   0.020
 UKW  plan-3  C09   0.020
 UKW  plan-3  HN06  0.020

