# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:34:35 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=NNC(=CC1=O)CCc2ccccc2
#
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
 3LD  3LD  3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one  ligand  28  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3LD
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
 3LD  C4   C  CR16  0  -0.304   3.2705   1.1622   0.2262
 3LD  C5   C  CR16  0  -0.310   3.4187  -1.2282   0.1752
 3LD  C6   C  CR6   0   0.129   2.6501  -0.0800   0.3460
 3LD  C7   C  CR16  0  -0.521  -1.8797   1.0920  -0.3756
 3LD  C8   C  CR6   0   0.438  -1.1057  -0.0370  -0.4408
 3LD  C10  C  CR6   0   0.316  -3.7153  -0.3780   0.1290
 3LD  C1   C  CR16  0  -0.270   5.3843   0.1027  -0.2220
 3LD  C2   C  CR16  0  -0.240   4.6262   1.2551  -0.0557
 3LD  C3   C  CR16  0  -0.240   4.7765  -1.1402  -0.1051
 3LD  C9   C  CR6   0   0.337  -3.2705   1.0121  -0.0864
 3LD  C11  C  CH2   0  -0.515   1.1731  -0.1713   0.6089
 3LD  C12  C  CH2   0  -0.522   0.3684  -0.0172  -0.6924
 3LD  N13  N  N     0  -0.242  -2.9585  -1.4149   0.0568
 3LD  N14  N  NR16  0  -0.501  -1.6722  -1.2281  -0.2247
 3LD  O15  O  O     0  -0.486  -4.0589   1.9540  -0.0112
 3LD  O16  O  OH1   0  -0.602  -5.0043  -0.5278   0.4132
 3LD  H1   H  HCR6  0   0.249   2.6870   2.0661   0.3606
 3LD  H2   H  HCR6  0   0.248   2.9523  -2.2023   0.2701
 3LD  H4   H  HCR6  0   0.255   6.4426   0.1737  -0.4363
 3LD  H5   H  HCR6  0   0.254   5.0923   2.2283  -0.1435
 3LD  H6   H  HCR6  0   0.255   5.3600  -2.0432  -0.2310
 3LD  H7   H  HCH2  0   0.260   0.9367  -1.1298   1.0755
 3LD  H8   H  HCH2  0   0.264   0.8680   0.6079   1.3111
 3LD  H9   H  HCH2  0   0.282   0.6392  -0.8122  -1.3918
 3LD  H10  H  HCH2  0   0.282   0.6250   0.9278  -1.1709
 3LD  H11  H  HNR6  0   0.434  -1.1333  -2.0787  -0.2890
 3LD  H12  H  HOH1  0   0.476  -5.2038  -1.4657   0.5381
 3LD  H3   H  HCR6  0   0.276  -1.4240   2.0568  -0.5538

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
 3LD  N14  N13  single    1.330  0.020  1.330
 3LD  N14  C8   single    1.336  0.020  1.336
 3LD  C12  C8   single    1.496  0.020  1.496
 3LD  C12  C11  single    1.538  0.020  1.538
 3LD  N13  C10  double    1.286  0.020  1.286
 3LD  C8   C7   double    1.370  0.020  1.370
 3LD  C11  C6   single    1.503  0.020  1.503
 3LD  C4   C6   aromatic  1.394  0.020  1.394
 3LD  C4   C2   aromatic  1.388  0.020  1.388
 3LD  C10  O16  single    1.328  0.020  1.328
 3LD  C10  C9   single    1.475  0.020  1.475
 3LD  C6   C5   aromatic  1.392  0.020  1.392
 3LD  C2   C1   aromatic  1.389  0.020  1.389
 3LD  C7   C9   single    1.423  0.020  1.423
 3LD  C9   O15  double    1.231  0.020  1.231
 3LD  C5   C3   aromatic  1.389  0.020  1.389
 3LD  C1   C3   aromatic  1.388  0.020  1.388
 3LD  C4   H1   single    0.930  0.020  1.080
 3LD  C5   H2   single    0.930  0.020  1.080
 3LD  C7   H3   single    0.930  0.020  1.080
 3LD  C1   H4   single    0.930  0.020  1.080
 3LD  C2   H5   single    0.930  0.020  1.080
 3LD  C3   H6   single    0.930  0.020  1.080
 3LD  C11  H7   single    0.970  0.020  1.090
 3LD  C11  H8   single    0.970  0.020  1.090
 3LD  C12  H9   single    0.970  0.020  1.090
 3LD  C12  H10  single    0.970  0.020  1.090
 3LD  N14  H11  single    0.860  0.020  1.020
 3LD  O16  H12  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
 3LD  H1   C4   C2   119.67  3.000
 3LD  H1   C4   C6   119.53  3.000
 3LD  C2   C4   C6   120.80  3.000
 3LD  H2   C5   C3   119.67  3.000
 3LD  H2   C5   C6   119.53  3.000
 3LD  C3   C5   C6   120.80  3.000
 3LD  C11  C6   C5   120.92  3.000
 3LD  C5   C6   C4   118.61  3.000
 3LD  C11  C6   C4   120.45  3.000
 3LD  H3   C7   C9   119.69  3.000
 3LD  H3   C7   C8   119.28  3.000
 3LD  C9   C7   C8   121.03  3.000
 3LD  N14  C8   C12  117.18  3.000
 3LD  C12  C8   C7   123.62  3.000
 3LD  N14  C8   C7   119.15  3.000
 3LD  O16  C10  N13  119.49  3.000
 3LD  O16  C10  C9   115.46  3.000
 3LD  N13  C10  C9   125.04  3.000
 3LD  H4   C1   C3   120.24  3.000
 3LD  H4   C1   C2   120.19  3.000
 3LD  C3   C1   C2   119.58  3.000
 3LD  H5   C2   C1   120.07  3.000
 3LD  H5   C2   C4   119.82  3.000
 3LD  C1   C2   C4   120.11  3.000
 3LD  H6   C3   C1   120.07  3.000
 3LD  H6   C3   C5   119.83  3.000
 3LD  C1   C3   C5   120.10  3.000
 3LD  O15  C9   C10  121.27  3.000
 3LD  O15  C9   C7   126.56  3.000
 3LD  C10  C9   C7   112.17  3.000
 3LD  H8   C11  H7   106.92  3.000
 3LD  H8   C11  C12  109.04  3.000
 3LD  H7   C11  C12  109.65  3.000
 3LD  H8   C11  C6   110.10  3.000
 3LD  H7   C11  C6   109.94  3.000
 3LD  C12  C11  C6   111.11  3.000
 3LD  H10  C12  H9   106.94  3.000
 3LD  H10  C12  C11  109.59  3.000
 3LD  H9   C12  C11  109.81  3.000
 3LD  H10  C12  C8   108.51  3.000
 3LD  H9   C12  C8   110.01  3.000
 3LD  C11  C12  C8   111.85  3.000
 3LD  N14  N13  C10  117.90  3.000
 3LD  H11  N14  N13  114.31  3.000
 3LD  H11  N14  C8   120.97  3.000
 3LD  N13  N14  C8   124.71  3.000
 3LD  H12  O16  C10  109.70  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
 3LD  CONST_01  C3   C5   C6   C4     0.00   0.0  0
 3LD  CONST_02  C3   C1   C2   C4     0.00   0.0  0
 3LD  CONST_03  C2   C4   C6   C5     0.00   0.0  0
 3LD  CONST_04  C2   C1   C3   C5     0.00   0.0  0
 3LD  CONST_05  C1   C2   C4   C6     0.00   0.0  0
 3LD  CONST_06  C1   C3   C5   C6     0.00   0.0  0
 3LD  CONST_07  C11  C6   C4   C2   180.00   0.0  0
 3LD  CONST_08  C11  C6   C5   C3   180.00   0.0  0
 3LD  CONST_09  H2   C5   C6   C4   180.00   0.0  0
 3LD  CONST_10  H4   C1   C2   C4   180.00   0.0  0
 3LD  CONST_11  H1   C4   C6   C5   180.00   0.0  0
 3LD  CONST_12  H5   C2   C4   C6   180.00   0.0  0
 3LD  CONST_13  H6   C3   C5   C6   180.00   0.0  0
 3LD  Var_01    C12  C11  C6   C4    82.03  30.0  3
 3LD  Var_02    C8   C12  C11  C6  -177.15  30.0  1
 3LD  Var_03    C11  C12  C8   C7    99.82  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
 3LD  plan-1  C4   0.020
 3LD  plan-1  C5   0.020
 3LD  plan-1  C6   0.020
 3LD  plan-1  C1   0.020
 3LD  plan-1  C2   0.020
 3LD  plan-1  C3   0.020
 3LD  plan-1  C11  0.020
 3LD  plan-1  H1   0.020
 3LD  plan-1  H2   0.020
 3LD  plan-1  H4   0.020
 3LD  plan-1  H5   0.020
 3LD  plan-1  H6   0.020
 3LD  plan-2  C7   0.020
 3LD  plan-2  C8   0.020
 3LD  plan-2  C10  0.020
 3LD  plan-2  C9   0.020
 3LD  plan-2  C12  0.020
 3LD  plan-2  N13  0.020
 3LD  plan-2  N14  0.020
 3LD  plan-2  O15  0.020
 3LD  plan-2  O16  0.020
 3LD  plan-2  H11  0.020
 3LD  plan-2  H3   0.020

