# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:16:25 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(CCO)c2CCCC(=O)c12
#
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
 5WU  5WU  1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one  ligand  28  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5WU
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
 5WU  C4   C  CR5   0   0.500  -0.0151  -0.4669  -0.2090
 5WU  C5   C  CR5   0  -0.331   1.1332   0.2736   0.0219
 5WU  C6   C  C     0   0.328   2.4127  -0.3419   0.2975
 5WU  N1   N  NR5   0  -0.368  -0.9980   0.4140  -0.4009
 5WU  C7   C  CH2   0  -0.573   2.3722  -1.8552   0.3859
 5WU  C8   C  CH2   0  -0.461   1.3064  -2.4982  -0.5011
 5WU  C9   C  CH2   0  -0.521  -0.0931  -1.9492  -0.2209
 5WU  O1   O  O     0  -0.428   3.4365   0.2933   0.4850
 5WU  C1   C  CR5   0   0.289   0.7188   1.6276  -0.0507
 5WU  C    C  CH3   0  -0.731   1.5433   2.8537   0.1153
 5WU  N    N  N     0  -0.297  -0.5689   1.6896  -0.3000
 5WU  C2   C  CH2   0  -0.340  -2.3987   0.1432  -0.6238
 5WU  C3   C  CH2   0  -0.145  -3.1526   0.0118   0.6911
 5WU  O    O  OH1   0  -0.666  -4.4985  -0.2402   0.3732
 5WU  H1   H  HCH2  0   0.268   3.3605  -2.2534   0.1517
 5WU  H2   H  HCH2  0   0.268   2.1747  -2.1051   1.4357
 5WU  H3   H  HCH2  0   0.245   1.5536  -2.3251  -1.5514
 5WU  H4   H  HCH2  0   0.256   1.3127  -3.5779  -0.3502
 5WU  H5   H  HCH2  0   0.271  -0.4522  -2.3027   0.7514
 5WU  H6   H  HCH2  0   0.276  -0.8050  -2.3091  -0.9665
 5WU  H7   H  HCH3  0   0.249   2.3240   2.9081  -0.6435
 5WU  H8   H  HCH3  0   0.244   0.9262   3.7469   0.0377
 5WU  H9   H  HCH3  0   0.249   2.0417   2.8614   1.0847
 5WU  H10  H  HCH2  0   0.278  -2.8055   0.9571  -1.2227
 5WU  H11  H  HCH2  0   0.265  -2.4879  -0.7753  -1.2046
 5WU  H12  H  HCH2  0   0.205  -2.7105  -0.8021   1.2799
 5WU  H13  H  HCH2  0   0.208  -3.0289   0.9345   1.2712
 5WU  H14  H  HOH1  0   0.461  -4.9803  -0.3878   1.1917

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
 5WU  O   C3   single    1.406  0.020  1.406
 5WU  C9  C8   single    1.529  0.020  1.529
 5WU  C9  C4   single    1.484  0.020  1.484
 5WU  C2  C3   single    1.521  0.020  1.521
 5WU  C2  N1   single    1.444  0.020  1.444
 5WU  C8  C7   single    1.528  0.020  1.528
 5WU  C4  N1   aromatic  1.334  0.020  1.334
 5WU  C4  C5   aromatic  1.386  0.020  1.386
 5WU  N1  N    aromatic  1.350  0.020  1.350
 5WU  C7  C6   single    1.516  0.020  1.516
 5WU  C5  C6   single    1.446  0.020  1.446
 5WU  C5  C1   aromatic  1.418  0.020  1.418
 5WU  N   C1   aromatic  1.313  0.020  1.313
 5WU  C6  O1   double    1.219  0.020  1.219
 5WU  C1  C    single    1.487  0.020  1.487
 5WU  C7  H1   single    0.970  0.020  1.090
 5WU  C7  H2   single    0.970  0.020  1.090
 5WU  C8  H3   single    0.970  0.020  1.090
 5WU  C8  H4   single    0.970  0.020  1.090
 5WU  C9  H5   single    0.970  0.020  1.090
 5WU  C9  H6   single    0.970  0.020  1.090
 5WU  C   H7   single    0.970  0.020  1.090
 5WU  C   H8   single    0.970  0.020  1.090
 5WU  C   H9   single    0.970  0.020  1.090
 5WU  C2  H10  single    0.970  0.020  1.090
 5WU  C2  H11  single    0.970  0.020  1.090
 5WU  C3  H12  single    0.970  0.020  1.090
 5WU  C3  H13  single    0.970  0.020  1.090
 5WU  O   H14  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
 5WU  C9   C4  N1   128.29  3.000
 5WU  N1   C4  C5   106.36  3.000
 5WU  C9   C4  C5   125.34  3.000
 5WU  C1   C5  C6   132.43  3.000
 5WU  C1   C5  C4   105.05  3.000
 5WU  C6   C5  C4   122.51  3.000
 5WU  O1   C6  C7   122.23  3.000
 5WU  O1   C6  C5   123.39  3.000
 5WU  C7   C6  C5   114.34  3.000
 5WU  C2   N1  N    119.82  3.000
 5WU  N    N1  C4   112.29  3.000
 5WU  C2   N1  C4   127.82  3.000
 5WU  H2   C7  H1   106.58  3.000
 5WU  H2   C7  C8   109.51  3.000
 5WU  H1   C7  C8   110.71  3.000
 5WU  H2   C7  C6   106.73  3.000
 5WU  H1   C7  C6   109.11  3.000
 5WU  C8   C7  C6   113.87  3.000
 5WU  H4   C8  H3   106.77  3.000
 5WU  H4   C8  C9   109.60  3.000
 5WU  H3   C8  C9   109.04  3.000
 5WU  H4   C8  C7   109.41  3.000
 5WU  H3   C8  C7   109.47  3.000
 5WU  C9   C8  C7   112.38  3.000
 5WU  H6   C9  H5   106.62  3.000
 5WU  H6   C9  C8   110.68  3.000
 5WU  H5   C9  C8   110.29  3.000
 5WU  H6   C9  C4   111.65  3.000
 5WU  H5   C9  C4   109.42  3.000
 5WU  C8   C9  C4   108.18  3.000
 5WU  N    C1  C    121.74  3.000
 5WU  C    C1  C5   128.30  3.000
 5WU  N    C1  C5   109.96  3.000
 5WU  H9   C   H8   108.48  3.000
 5WU  H9   C   H7   106.93  3.000
 5WU  H8   C   H7   108.39  3.000
 5WU  H9   C   C1   111.02  3.000
 5WU  H8   C   C1   110.76  3.000
 5WU  H7   C   C1   111.13  3.000
 5WU  C1   N   N1   106.34  3.000
 5WU  H11  C2  H10  107.82  3.000
 5WU  H11  C2  C3   110.31  3.000
 5WU  H10  C2  C3   110.77  3.000
 5WU  H11  C2  N1   108.64  3.000
 5WU  H10  C2  N1   107.88  3.000
 5WU  C3   C2  N1   111.31  3.000
 5WU  H13  C3  H12  107.14  3.000
 5WU  H13  C3  O    112.23  3.000
 5WU  H12  C3  O    111.97  3.000
 5WU  H13  C3  C2   109.18  3.000
 5WU  H12  C3  C2   109.15  3.000
 5WU  O    C3  C2   107.13  3.000
 5WU  H14  O   C3   108.35  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
 5WU  CONST_01  C1  N   N1  C4    0.00   0.0  0
 5WU  CONST_02  N   C1  C5  C4    0.00   0.0  0
 5WU  CONST_03  N   N1  C4  C5    0.00   0.0  0
 5WU  CONST_04  N1  N   C1  C5    0.00   0.0  0
 5WU  CONST_05  C1  C5  C4  N1    0.00   0.0  0
 5WU  CONST_06  C   C1  C5  C4  180.00   0.0  0
 5WU  CONST_07  C2  N1  C4  C5  180.00   0.0  0
 5WU  CONST_08  C   C1  C5  C6    0.00   0.0  0
 5WU  CONST_09  C   C1  N   N1  180.00   0.0  0
 5WU  CONST_10  C2  N1  C4  C9    0.00   0.0  0
 5WU  CONST_11  C2  N1  N   C1  180.00   0.0  0
 5WU  Var_01    C7  C8  C9  C4   48.67  30.0  1
 5WU  Var_02    C7  C6  C5  C4   -3.15  30.0  1
 5WU  Var_03    C8  C9  C4  C5  -22.42  30.0  1
 5WU  Var_04    C8  C7  C6  C5   30.87  30.0  1
 5WU  Var_05    C9  C8  C7  C6  -55.64  30.0  1
 5WU  Var_06    C3  C2  N1  C4   86.95  30.0  1
 5WU  Var_07    H7  C   C1  C5   61.48  30.0  2
 5WU  Var_08    O   C3  C2  N1  179.61  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
 5WU  plan-1  C5  0.020
 5WU  plan-1  C6  0.020
 5WU  plan-1  C7  0.020
 5WU  plan-1  O1  0.020
 5WU  plan-2  C4  0.020
 5WU  plan-2  C5  0.020
 5WU  plan-2  C6  0.020
 5WU  plan-2  N1  0.020
 5WU  plan-2  C9  0.020
 5WU  plan-2  C1  0.020
 5WU  plan-2  C   0.020
 5WU  plan-2  N   0.020
 5WU  plan-2  C2  0.020

