# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:38:20 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
#
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
 31T  31T  4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one  ligand  44  28  .  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_31T
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
 31T  C8   C  CR16  0  -0.376  -4.5450  -0.2908  -1.2660
 31T  C3   C  CR6   0   0.318  -5.8328   0.0775  -1.0853
 31T  O1   O  OH1   0  -0.590  -6.7392   0.0844  -2.0525
 31T  C4   C  CR6   0   0.419  -6.2842   0.4948   0.2376
 31T  O9   O  O     0  -0.465  -7.4446   0.8369   0.4543
 31T  N5   N  NR16  0  -0.489  -5.3112   0.4728   1.1756
 31T  N6   N  N     0  -0.188  -4.0315   0.1127   1.0285
 31T  C7   C  CR6   0   0.253  -3.6557  -0.2595  -0.1505
 31T  C10  C  CH2   0  -0.497  -2.2299  -0.6765  -0.3536
 31T  C11  C  CH2   0  -0.492  -1.3476  -0.5966   0.8895
 31T  C12  C  CR6   0   0.061   0.0538  -1.0523   0.5954
 31T  C13  C  CR6   0   0.393   0.3686  -2.4226   0.5066
 31T  C14  C  CR16  0  -0.372   1.6491  -2.8429   0.1828
 31T  O18  O  OH1   0  -0.659  -0.6269  -3.2896   0.7356
 31T  C17  C  CR16  0  -0.335   1.0646  -0.1437   0.3730
 31T  C16  C  CR66  0  -0.061   2.3772  -0.5301   0.0681
 31T  C15  C  CR66  0   0.330   2.6350  -1.8962  -0.0411
 31T  O22  O  O     0  -0.509   3.8581  -2.3569  -0.3810
 31T  C21  C  CR6   0   0.543   4.9048  -1.5382  -0.6702
 31T  O23  O  O     0  -0.397   5.9428  -2.0631  -0.9908
 31T  C20  C  CR16  0  -0.522   4.6711  -0.1212  -0.5437
 31T  C19  C  CR6   0   0.160   3.4696   0.3795  -0.1743
 31T  C24  C  CR6   0  -0.044   3.2936   1.8370  -0.0229
 31T  C25  C  CR16  0  -0.175   3.5907   2.6909  -1.0827
 31T  C26  C  CR16  0  -0.276   3.4572   4.0639  -0.9355
 31T  C27  C  CR16  0  -0.212   3.0360   4.5970   0.2745
 31T  C28  C  CR16  0  -0.253   2.7463   3.7517   1.3376
 31T  C29  C  CR16  0  -0.294   2.8696   2.3789   1.1902
 31T  H1   H  HCR6  0   0.275  -4.1842  -0.6058  -2.2368
 31T  H2   H  HOH1  0   0.473  -7.5830   0.3857  -1.6803
 31T  H3   H  HNR6  0   0.405  -5.5586   0.7543   2.1135
 31T  H4   H  HCH2  0   0.262  -2.2305  -1.6958  -0.7498
 31T  H5   H  HCH2  0   0.206  -1.8005  -0.0568  -1.1468
 31T  H6   H  HCH2  0   0.270  -1.3186   0.4326   1.2501
 31T  H7   H  HCH2  0   0.231  -1.7840  -1.1896   1.6947
 31T  H8   H  HCR6  0   0.299   1.8921  -3.8950   0.0922
 31T  H9   H  HOH1  0   0.477  -0.3171  -4.1986   0.6737
 31T  H10  H  HCR6  0   0.268   0.8306   0.9116   0.4314
 31T  H11  H  HCR6  0   0.267   5.5183   0.5255  -0.7230
 31T  H12  H  HCR6  0   0.266   3.9129   2.2802  -2.0309
 31T  H13  H  HCR6  0   0.232   3.6821   4.7165  -1.7682
 31T  H14  H  HCR6  0   0.271   2.9332   5.6677   0.3893
 31T  H15  H  HCR6  0   0.271   2.4251   4.1608   2.2857
 31T  H16  H  HCR6  0   0.254   2.6563   1.7299   2.0299

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
 31T  O9   C4   double    1.229  0.020  1.229
 31T  C4   N5   single    1.352  0.020  1.352
 31T  C4   C3   single    1.459  0.020  1.459
 31T  N5   N6   single    1.337  0.020  1.337
 31T  O1   C3   single    1.326  0.020  1.326
 31T  C3   C8   double    1.352  0.020  1.352
 31T  N6   C7   double    1.292  0.020  1.292
 31T  C8   C7   single    1.427  0.020  1.427
 31T  C28  C29  aromatic  1.386  0.020  1.386
 31T  C28  C27  aromatic  1.389  0.020  1.389
 31T  C7   C10  single    1.499  0.020  1.499
 31T  C29  C24  aromatic  1.395  0.020  1.395
 31T  C27  C26  aromatic  1.388  0.020  1.388
 31T  C10  C11  single    1.526  0.020  1.526
 31T  C24  C19  single    1.476  0.020  1.476
 31T  C24  C25  aromatic  1.393  0.020  1.393
 31T  C20  C19  double    1.353  0.020  1.353
 31T  C20  C21  single    1.442  0.020  1.442
 31T  O23  C21  double    1.206  0.020  1.206
 31T  C19  C16  single    1.442  0.020  1.442
 31T  C21  O22  single    1.360  0.020  1.360
 31T  C16  C17  aromatic  1.402  0.020  1.402
 31T  C16  C15  aromatic  1.394  0.020  1.394
 31T  O22  C15  single    1.350  0.020  1.350
 31T  C26  C25  aromatic  1.387  0.020  1.387
 31T  C17  C12  aromatic  1.377  0.020  1.377
 31T  C15  C14  aromatic  1.385  0.020  1.385
 31T  C12  C13  aromatic  1.409  0.020  1.409
 31T  C12  C11  single    1.503  0.020  1.503
 31T  C14  C13  aromatic  1.386  0.020  1.386
 31T  C13  O18  single    1.340  0.020  1.340
 31T  C8   H1   single    0.930  0.020  1.080
 31T  O1   H2   single    0.850  0.020  0.980
 31T  N5   H3   single    0.860  0.020  1.020
 31T  C10  H4   single    0.970  0.020  1.090
 31T  C10  H5   single    0.970  0.020  1.090
 31T  C11  H6   single    0.970  0.020  1.090
 31T  C11  H7   single    0.970  0.020  1.090
 31T  C14  H8   single    0.930  0.020  1.080
 31T  O18  H9   single    0.850  0.020  0.980
 31T  C17  H10  single    0.930  0.020  1.080
 31T  C20  H11  single    0.930  0.020  1.080
 31T  C25  H12  single    0.930  0.020  1.080
 31T  C26  H13  single    0.930  0.020  1.080
 31T  C27  H14  single    0.930  0.020  1.080
 31T  C28  H15  single    0.930  0.020  1.080
 31T  C29  H16  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
 31T  H1   C8   C7   119.98  3.000
 31T  H1   C8   C3   121.11  3.000
 31T  C7   C8   C3   118.91  3.000
 31T  C4   C3   O1   116.66  3.000
 31T  O1   C3   C8   123.74  3.000
 31T  C4   C3   C8   119.60  3.000
 31T  H2   O1   C3   108.45  3.000
 31T  N5   C4   O9   124.18  3.000
 31T  N5   C4   C3   113.70  3.000
 31T  O9   C4   C3   122.12  3.000
 31T  H3   N5   N6   114.30  3.000
 31T  H3   N5   C4   117.61  3.000
 31T  N6   N5   C4   128.08  3.000
 31T  C7   N6   N5   117.14  3.000
 31T  C10  C7   N6   118.70  3.000
 31T  C10  C7   C8   118.73  3.000
 31T  N6   C7   C8   122.57  3.000
 31T  H5   C10  H4   105.39  3.000
 31T  H5   C10  C11  109.51  3.000
 31T  H4   C10  C11  110.13  3.000
 31T  H5   C10  C7   108.29  3.000
 31T  H4   C10  C7   107.93  3.000
 31T  C11  C10  C7   115.14  3.000
 31T  H7   C11  H6   106.22  3.000
 31T  H7   C11  C12  110.65  3.000
 31T  H6   C11  C12  109.02  3.000
 31T  H7   C11  C10  109.96  3.000
 31T  H6   C11  C10  109.51  3.000
 31T  C12  C11  C10  111.33  3.000
 31T  C17  C12  C13  117.88  3.000
 31T  C13  C12  C11  121.04  3.000
 31T  C17  C12  C11  121.07  3.000
 31T  O18  C13  C14  122.01  3.000
 31T  O18  C13  C12  116.91  3.000
 31T  C14  C13  C12  121.07  3.000
 31T  H8   C14  C15  119.37  3.000
 31T  H8   C14  C13  121.41  3.000
 31T  C15  C14  C13  119.22  3.000
 31T  H9   O18  C13  111.17  3.000
 31T  H10  C17  C16  118.87  3.000
 31T  H10  C17  C12  118.41  3.000
 31T  C16  C17  C12  122.72  3.000
 31T  C19  C16  C15  117.69  3.000
 31T  C15  C16  C17  117.40  3.000
 31T  C19  C16  C17  124.89  3.000
 31T  O22  C15  C16  121.42  3.000
 31T  O22  C15  C14  116.89  3.000
 31T  C16  C15  C14  121.69  3.000
 31T  C21  O22  C15  123.04  3.000
 31T  C20  C21  O23  126.18  3.000
 31T  O23  C21  O22  117.18  3.000
 31T  C20  C21  O22  116.63  3.000
 31T  H11  C20  C19  121.33  3.000
 31T  H11  C20  C21  116.52  3.000
 31T  C19  C20  C21  122.11  3.000
 31T  C24  C19  C20  119.96  3.000
 31T  C20  C19  C16  119.02  3.000
 31T  C24  C19  C16  121.02  3.000
 31T  C29  C24  C25  119.24  3.000
 31T  C25  C24  C19  120.12  3.000
 31T  C29  C24  C19  120.61  3.000
 31T  H12  C25  C26  119.81  3.000
 31T  H12  C25  C24  119.82  3.000
 31T  C26  C25  C24  120.36  3.000
 31T  H13  C26  C27  120.17  3.000
 31T  H13  C26  C25  119.70  3.000
 31T  C27  C26  C25  120.13  3.000
 31T  H14  C27  C28  120.10  3.000
 31T  H14  C27  C26  120.11  3.000
 31T  C28  C27  C26  119.80  3.000
 31T  H15  C28  C29  119.62  3.000
 31T  H15  C28  C27  120.18  3.000
 31T  C29  C28  C27  120.19  3.000
 31T  H16  C29  C28  119.59  3.000
 31T  H16  C29  C24  120.11  3.000
 31T  C28  C29  C24  120.29  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
 31T  CONST_01  C15  C16  C17  C12    0.00   0.0  0
 31T  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 31T  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 31T  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 31T  CONST_05  C17  C16  C15  C14    0.00   0.0  0
 31T  CONST_06  C17  C12  C13  C14    0.00   0.0  0
 31T  CONST_07  C27  C28  C29  C24    0.00   0.0  0
 31T  CONST_08  C27  C26  C25  C24    0.00   0.0  0
 31T  CONST_09  C28  C29  C24  C25    0.00   0.0  0
 31T  CONST_10  C28  C27  C26  C25    0.00   0.0  0
 31T  CONST_11  C29  C28  C27  C26    0.00   0.0  0
 31T  CONST_12  C29  C24  C25  C26    0.00   0.0  0
 31T  CONST_13  C28  C29  C24  C19  180.00   0.0  0
 31T  CONST_14  C26  C25  C24  C19  180.00   0.0  0
 31T  CONST_15  N6   N5   C4   C3     0.00   0.0  0
 31T  CONST_16  C16  C17  C12  C11  180.00   0.0  0
 31T  CONST_17  C14  C13  C12  C11  180.00   0.0  0
 31T  CONST_18  C17  C12  C13  O18  180.00   0.0  0
 31T  CONST_19  C15  C14  C13  O18  180.00   0.0  0
 31T  CONST_20  N6   N5   C4   O9   180.00   0.0  0
 31T  CONST_21  H8   C14  C13  C12  180.00   0.0  0
 31T  CONST_22  H10  C17  C12  C13  180.00   0.0  0
 31T  CONST_23  H16  C29  C24  C19    0.00   0.0  0
 31T  CONST_24  H12  C25  C24  C19    0.00   0.0  0
 31T  CONST_25  H15  C28  C29  C24  180.00   0.0  0
 31T  CONST_26  H13  C26  C25  C24  180.00   0.0  0
 31T  CONST_27  H14  C27  C26  C25  180.00   0.0  0
 31T  CONST_28  H3   N5   C4   C3   180.00   0.0  0
 31T  Var_01    C24  C19  C16  C17    4.31  30.0  1
 31T  Var_02    C29  C24  C19  C16   57.72  30.0  2
 31T  Var_03    C21  C20  C19  C16   -1.61  30.0  1
 31T  Var_04    C20  C21  O22  C15    2.56  30.0  1
 31T  Var_05    C19  C20  C21  O22   -0.87  30.0  1
 31T  Var_06    C11  C10  C7   C8   179.34  30.0  3
 31T  Var_07    C12  C11  C10  C7   179.14  30.0  3
 31T  Var_08    C17  C12  C11  C10  100.07  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
 31T  plan-1  C8   0.020
 31T  plan-1  C3   0.020
 31T  plan-1  O1   0.020
 31T  plan-1  C4   0.020
 31T  plan-1  O9   0.020
 31T  plan-1  N5   0.020
 31T  plan-1  N6   0.020
 31T  plan-1  C7   0.020
 31T  plan-1  C10  0.020
 31T  plan-1  H1   0.020
 31T  plan-1  H3   0.020
 31T  plan-2  C19  0.020
 31T  plan-2  C24  0.020
 31T  plan-2  C25  0.020
 31T  plan-2  C26  0.020
 31T  plan-2  C27  0.020
 31T  plan-2  C28  0.020
 31T  plan-2  C29  0.020
 31T  plan-2  H12  0.020
 31T  plan-2  H13  0.020
 31T  plan-2  H14  0.020
 31T  plan-2  H15  0.020
 31T  plan-2  H16  0.020
 31T  plan-3  C11  0.020
 31T  plan-3  C12  0.020
 31T  plan-3  C13  0.020
 31T  plan-3  C14  0.020
 31T  plan-3  O18  0.020
 31T  plan-3  C17  0.020
 31T  plan-3  C16  0.020
 31T  plan-3  C15  0.020
 31T  plan-3  O22  0.020
 31T  plan-3  C19  0.020
 31T  plan-3  H8   0.020
 31T  plan-3  H10  0.020
 31T  plan-4  O22  0.020
 31T  plan-4  C21  0.020
 31T  plan-4  O23  0.020
 31T  plan-4  C20  0.020

