# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 06:41:16 2022
#   Inital geometry file: a 67 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1n2cc(nn2)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
 UJK  UJK  'None                     '  ligand  23  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UJK
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
 UJK  N1   N  NR5    0  -0.371  -10.7343   3.2463  -76.0888
 UJK  N3   N  N      0  -0.107  -11.4599   4.1515  -75.4348
 UJK  C4   C  CR16   0  -0.228   -7.7726   4.3442  -78.8176
 UJK  C5   C  CR16   0  -0.276   -7.4336   3.6399  -77.6715
 UJK  C6   C  CR16   0  -0.259   -8.4254   3.2898  -76.7693
 UJK  C7   C  CR6    0   0.278   -9.7442   3.6368  -77.0260
 UJK  C8   C  CR15   0  -0.070  -11.0721   2.0024  -75.7075
 UJK  C2   C  CR6    0   0.101  -10.1147   4.3307  -78.1787
 UJK  C3   C  CR16   0  -0.309   -9.0962   4.6819  -79.0614
 UJK  C9   C  CR5    0  -0.040  -12.0608   2.1857  -74.7740
 UJK  N2   N  N      0  -0.306  -12.2554   3.5206  -74.6495
 UJK  O1   O  O      0  -0.589  -12.5041  -0.0427  -74.2844
 UJK  O2   O  OC    -1  -0.591  -13.6603   1.5346  -73.1902
 UJK  H1   H  HCR6   0   0.262   -7.0071   4.6276  -79.5280
 UJK  H2   H  HCR6   0   0.264   -6.4050   3.3692  -77.4751
 UJK  H3   H  HCR6   0   0.275   -8.1792   2.7517  -75.8627
 UJK  H4   H  HCR5   0   0.304  -10.6081   1.1230  -76.1197
 UJK  H5   H  HCH3   0   0.252  -11.6476   4.9792  -79.5201
 UJK  H6   H  HCH3   0   0.256  -11.8923   5.5056  -77.8595
 UJK  H7   H  HCH3   0   0.249  -12.2113   3.8376  -78.3033
 UJK  H8   H  HCR6   0   0.258   -9.3521   5.2198  -79.9660
 UJK  C10  C  C      0   0.371  -12.8171   1.1308  -74.0075
 UJK  C1   C  CH3    0  -0.724  -11.5415   4.6800  -78.4789

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
 UJK  C3   C4   aromatic  1.388  0.020  1.388
 UJK  C3   C2   aromatic  1.393  0.020  1.393
 UJK  C4   C5   aromatic  1.387  0.020  1.387
 UJK  C1   C2   single    1.499  0.020  1.499
 UJK  C2   C7   aromatic  1.396  0.020  1.396
 UJK  C5   C6   aromatic  1.386  0.020  1.386
 UJK  C7   C6   aromatic  1.388  0.020  1.388
 UJK  C7   N1   single    1.418  0.020  1.418
 UJK  N1   C8   aromatic  1.344  0.020  1.344
 UJK  N1   N3   aromatic  1.332  0.020  1.332
 UJK  C8   C9   aromatic  1.372  0.020  1.372
 UJK  N3   N2   aromatic  1.284  0.020  1.284
 UJK  C9   N2   aromatic  1.355  0.020  1.355
 UJK  C9   C10  single    1.508  0.020  1.508
 UJK  O1   C10  deloc     1.246  0.020  1.246
 UJK  C10  O2   deloc     1.242  0.020  1.242
 UJK  C4   H1   single    0.930  0.020  1.080
 UJK  C5   H2   single    0.930  0.020  1.080
 UJK  C6   H3   single    0.930  0.020  1.080
 UJK  C8   H4   single    0.930  0.020  1.080
 UJK  C1   H5   single    0.970  0.020  1.090
 UJK  C1   H6   single    0.970  0.020  1.090
 UJK  C1   H7   single    0.970  0.020  1.090
 UJK  C3   H8   single    0.930  0.020  1.080

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
 UJK  C8   N1   C7   128.15  3.000
 UJK  C8   N1   N3   110.66  3.000
 UJK  C7   N1   N3   121.18  3.000
 UJK  N2   N3   N1   107.70  3.000
 UJK  H1   C4   C3   119.72  3.000
 UJK  H1   C4   C5   120.16  3.000
 UJK  C3   C4   C5   120.12  3.000
 UJK  H2   C5   C6   119.95  3.000
 UJK  H2   C5   C4   120.63  3.000
 UJK  C6   C5   C4   119.42  3.000
 UJK  H3   C6   C7   119.70  3.000
 UJK  H3   C6   C5   120.53  3.000
 UJK  C7   C6   C5   119.78  3.000
 UJK  C2   C7   C6   121.97  3.000
 UJK  C6   C7   N1   118.19  3.000
 UJK  C2   C7   N1   119.83  3.000
 UJK  H4   C8   C9   132.87  3.000
 UJK  H4   C8   N1   122.62  3.000
 UJK  C9   C8   N1   104.50  3.000
 UJK  C3   C2   C1   120.68  3.000
 UJK  C1   C2   C7   122.27  3.000
 UJK  C3   C2   C7   117.05  3.000
 UJK  H8   C3   C2   118.80  3.000
 UJK  H8   C3   C4   119.54  3.000
 UJK  C2   C3   C4   121.65  3.000
 UJK  N2   C9   C10  124.80  3.000
 UJK  C10  C9   C8   127.88  3.000
 UJK  N2   C9   C8   107.32  3.000
 UJK  C9   N2   N3   109.82  3.000
 UJK  O2   C10  O1   128.56  3.000
 UJK  O2   C10  C9   116.60  3.000
 UJK  O1   C10  C9   114.84  3.000
 UJK  H7   C1   H6   107.21  3.000
 UJK  H7   C1   H5   107.85  3.000
 UJK  H6   C1   H5   107.69  3.000
 UJK  H7   C1   C2   111.86  3.000
 UJK  H6   C1   C2   111.65  3.000
 UJK  H5   C1   C2   110.38  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
 UJK  CONST_01  C3   C2   C7  N1   180.00   0.0  0
 UJK  CONST_02  C5   C6   C7  N1   180.00   0.0  0
 UJK  CONST_03  N2   C9   C8  N1     0.00   0.0  0
 UJK  CONST_04  C9   N2   N3  N1     0.00   0.0  0
 UJK  CONST_07  C9   C8   N1  N3     0.00   0.0  0
 UJK  CONST_08  C8   C9   N2  N3     0.00   0.0  0
 UJK  CONST_09  C7   C2   C3  C4     0.00   0.0  0
 UJK  CONST_10  C7   C6   C5  C4     0.00   0.0  0
 UJK  CONST_11  C2   C3   C4  C5     0.00   0.0  0
 UJK  CONST_12  C2   C7   C6  C5     0.00   0.0  0
 UJK  CONST_13  C3   C4   C5  C6     0.00   0.0  0
 UJK  CONST_14  C3   C2   C7  C6     0.00   0.0  0
 UJK  CONST_16  C9   C8   N1  C7   180.00   0.0  0
 UJK  CONST_17  N2   N3   N1  C7   180.00   0.0  0
 UJK  CONST_19  N2   N3   N1  C8     0.00   0.0  0
 UJK  CONST_20  C1   C2   C7  N1     0.00   0.0  0
 UJK  CONST_21  C10  C9   C8  N1   180.00   0.0  0
 UJK  CONST_22  C10  C9   N2  N3   180.00   0.0  0
 UJK  CONST_23  C1   C2   C3  C4   180.00   0.0  0
 UJK  CONST_24  C1   C2   C7  C6   180.00   0.0  0
 UJK  CONST_25  H3   C6   C7  N1     0.00   0.0  0
 UJK  CONST_26  H4   C8   N1  N3   180.00   0.0  0
 UJK  CONST_27  H8   C3   C4  C5   180.00   0.0  0
 UJK  CONST_28  H1   C4   C5  C6   180.00   0.0  0
 UJK  CONST_29  H2   C5   C6  C7   180.00   0.0  0
 UJK  Var_01    O1   C10  C9  C8    -1.12  30.0  2
 UJK  Var_02    H5   C1   C2  C7  -165.30  30.0  2

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
 UJK  plan-1  N1   0.020
 UJK  plan-1  N3   0.020
 UJK  plan-1  C7   0.020
 UJK  plan-1  C8   0.020
 UJK  plan-1  C9   0.020
 UJK  plan-1  N2   0.020
 UJK  plan-1  H4   0.020
 UJK  plan-1  C10  0.020
 UJK  plan-2  N1   0.020
 UJK  plan-2  C4   0.020
 UJK  plan-2  C5   0.020
 UJK  plan-2  C6   0.020
 UJK  plan-2  C7   0.020
 UJK  plan-2  C2   0.020
 UJK  plan-2  C3   0.020
 UJK  plan-2  H1   0.020
 UJK  plan-2  H2   0.020
 UJK  plan-2  H3   0.020
 UJK  plan-2  H8   0.020
 UJK  plan-2  C1   0.020
 UJK  plan-3  C9   0.020
 UJK  plan-3  O1   0.020
 UJK  plan-3  O2   0.020
 UJK  plan-3  C10  0.020

