# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:23:10 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(CC(=O)Nc2ccc3c4CCCCc4oc3c2)c5ccccc5C1=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
 2EO  2EO  2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide  ligand  50  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2EO
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
 2EO  O1   O  O     0  -0.461   0.7377  -0.6618   2.6340
 2EO  C1   C  C     0   0.529   0.9080  -1.1011   1.5129
 2EO  C5   C  CH2   0  -0.661   2.2472  -1.6579   1.0653
 2EO  C6   C  CR6   0   0.202   3.1289  -0.5743   0.5074
 2EO  N11  N  N     0  -0.244   2.6120   0.5940   0.3889
 2EO  N10  N  NR6   0  -0.349   3.3321   1.6074  -0.1054
 2EO  C17  C  CH3   0  -0.512   2.6372   2.8799  -0.2019
 2EO  C7   C  CR66  0   0.120   4.4903  -0.8541   0.1214
 2EO  C8   C  CR66  0  -0.046   5.2415   0.2088  -0.3930
 2EO  C15  C  CR16  0  -0.273   6.5664   0.0110  -0.7860
 2EO  C14  C  CR16  0  -0.244   7.1355  -1.2393  -0.6683
 2EO  C13  C  CR16  0  -0.226   6.3890  -2.3050  -0.1582
 2EO  C12  C  CR16  0  -0.334   5.0805  -2.1191   0.2342
 2EO  C9   C  CR6   0   0.552   4.6316   1.5312  -0.5231
 2EO  O16  O  O     0  -0.478   5.2086   2.5135  -0.9693
 2EO  N1   N  NH1   0  -0.728  -0.0433  -1.1405   0.5505
 2EO  C18  C  CR6   0   0.358  -1.3551  -0.6476   0.5928
 2EO  C19  C  CR16  0  -0.451  -2.2560  -1.1921  -0.3217
 2EO  C20  C  CR56  0   0.369  -3.5360  -0.6787  -0.3260
 2EO  C21  C  CR56  0   0.046  -3.9674   0.3360   0.5321
 2EO  C22  C  CR16  0  -0.372  -3.0542   0.8643   1.4399
 2EO  C23  C  CR16  0  -0.305  -1.7585   0.3757   1.4672
 2EO  O24  O  O     0  -0.475  -4.5438  -1.0666  -1.1390
 2EO  C25  C  CR5   0   0.319  -5.6244  -0.2988  -0.8068
 2EO  C26  C  CR5   0  -0.003  -5.3445   0.5685   0.1879
 2EO  C27  C  CH2   0  -0.529  -6.9120  -0.4638  -1.5194
 2EO  C28  C  CH2   0  -0.454  -7.9951   0.2893  -0.7391
 2EO  C29  C  CH2   0  -0.455  -7.5138   1.6597  -0.2631
 2EO  C30  C  CH2   0  -0.508  -6.3422   1.5440   0.7158
 2EO  H1   H  HCH2  0   0.298   2.7303  -2.1197   1.9290
 2EO  H2   H  HCH2  0   0.292   2.1230  -2.4466   0.3176
 2EO  H3   H  HCH3  0   0.255   2.5781   3.2129  -1.2369
 2EO  H4   H  HCH3  0   0.262   1.6343   2.7373   0.1855
 2EO  H5   H  HCH3  0   0.255   3.1437   3.6452   0.3836
 2EO  H6   H  HCR6  0   0.268   7.1382   0.8395  -1.1813
 2EO  H7   H  HCR6  0   0.273   8.1615  -1.3984  -0.9712
 2EO  H8   H  HCR6  0   0.276   6.8402  -3.2844  -0.0707
 2EO  H9   H  HCR6  0   0.273   4.5179  -2.9551   0.6271
 2EO  H10  H  HNH1  0   0.417   0.2118  -1.6014  -0.3092
 2EO  H11  H  HCR6  0   0.280  -1.9588  -1.9810  -1.0021
 2EO  H12  H  HCR6  0   0.252  -3.3388   1.6574   2.1193
 2EO  H13  H  HCR6  0   0.272  -1.0557   0.8035   2.1631
 2EO  H14  H  HCH2  0   0.254  -6.8313  -0.0738  -2.5397
 2EO  H15  H  HCH2  0   0.261  -7.1735  -1.5211  -1.6131
 2EO  H16  H  HCH2  0   0.244  -8.8815   0.3982  -1.3656
 2EO  H17  H  HCH2  0   0.230  -8.2961  -0.3075   0.1269
 2EO  H18  H  HCH2  0   0.228  -7.2023   2.2531  -1.1280
 2EO  H19  H  HCH2  0   0.239  -8.3365   2.2000   0.2078
 2EO  H20  H  HCH2  0   0.239  -6.7005   1.2237   1.6996
 2EO  H21  H  HCH2  0   0.244  -5.8778   2.5218   0.8673

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
 2EO  C17  N10  single    1.453  0.020  1.453
 2EO  O16  C9   double    1.223  0.020  1.223
 2EO  N10  C9   single    1.367  0.020  1.367
 2EO  N10  N11  single    1.338  0.020  1.338
 2EO  C9   C8   single    1.462  0.020  1.462
 2EO  N11  C6   double    1.283  0.020  1.283
 2EO  C8   C15  aromatic  1.396  0.020  1.396
 2EO  C8   C7   aromatic  1.400  0.020  1.400
 2EO  C15  C14  aromatic  1.379  0.020  1.379
 2EO  C6   C7   single    1.443  0.020  1.443
 2EO  C6   C5   single    1.504  0.020  1.504
 2EO  C7   C12  aromatic  1.400  0.020  1.400
 2EO  C14  C13  aromatic  1.398  0.020  1.398
 2EO  C5   C1   single    1.518  0.020  1.518
 2EO  C12  C13  aromatic  1.379  0.020  1.379
 2EO  C1   N1   single    1.354  0.020  1.354
 2EO  C1   O1   double    1.216  0.020  1.216
 2EO  N1   C18  single    1.402  0.020  1.402
 2EO  C18  C19  aromatic  1.394  0.020  1.394
 2EO  C18  C23  aromatic  1.405  0.020  1.405
 2EO  C19  C20  aromatic  1.379  0.020  1.379
 2EO  C23  C22  aromatic  1.385  0.020  1.385
 2EO  C20  O24  aromatic  1.352  0.020  1.352
 2EO  C20  C21  aromatic  1.397  0.020  1.397
 2EO  C22  C21  aromatic  1.392  0.020  1.392
 2EO  O24  C25  aromatic  1.367  0.020  1.367
 2EO  C21  C26  aromatic  1.438  0.020  1.438
 2EO  C25  C26  aromatic  1.349  0.020  1.349
 2EO  C25  C27  single    1.481  0.020  1.481
 2EO  C26  C30  single    1.492  0.020  1.492
 2EO  C27  C28  single    1.533  0.020  1.533
 2EO  C30  C29  single    1.531  0.020  1.531
 2EO  C29  C28  single    1.528  0.020  1.528
 2EO  C5   H1   single    0.970  0.020  1.090
 2EO  C5   H2   single    0.970  0.020  1.090
 2EO  C17  H3   single    0.970  0.020  1.090
 2EO  C17  H4   single    0.970  0.020  1.090
 2EO  C17  H5   single    0.970  0.020  1.090
 2EO  C15  H6   single    0.930  0.020  1.080
 2EO  C14  H7   single    0.930  0.020  1.080
 2EO  C13  H8   single    0.930  0.020  1.080
 2EO  C12  H9   single    0.930  0.020  1.080
 2EO  N1   H10  single    0.860  0.020  1.020
 2EO  C19  H11  single    0.930  0.020  1.080
 2EO  C22  H12  single    0.930  0.020  1.080
 2EO  C23  H13  single    0.930  0.020  1.080
 2EO  C27  H14  single    0.970  0.020  1.090
 2EO  C27  H15  single    0.970  0.020  1.090
 2EO  C28  H16  single    0.970  0.020  1.090
 2EO  C28  H17  single    0.970  0.020  1.090
 2EO  C29  H18  single    0.970  0.020  1.090
 2EO  C29  H19  single    0.970  0.020  1.090
 2EO  C30  H20  single    0.970  0.020  1.090
 2EO  C30  H21  single    0.970  0.020  1.090

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
 2EO  N1   C1   C5   113.56  3.000
 2EO  N1   C1   O1   124.57  3.000
 2EO  C5   C1   O1   121.87  3.000
 2EO  H2   C5   H1   106.61  3.000
 2EO  H2   C5   C6   109.41  3.000
 2EO  H1   C5   C6   109.79  3.000
 2EO  H2   C5   C1   111.47  3.000
 2EO  H1   C5   C1   108.19  3.000
 2EO  C6   C5   C1   111.24  3.000
 2EO  C7   C6   N11  122.15  3.000
 2EO  C7   C6   C5   120.84  3.000
 2EO  N11  C6   C5   117.01  3.000
 2EO  N10  N11  C6   120.47  3.000
 2EO  C9   N10  C17  118.89  3.000
 2EO  C9   N10  N11  125.61  3.000
 2EO  C17  N10  N11  115.50  3.000
 2EO  H5   C17  H4   109.31  3.000
 2EO  H5   C17  H3   108.75  3.000
 2EO  H4   C17  H3   109.24  3.000
 2EO  H5   C17  N10  110.94  3.000
 2EO  H4   C17  N10  107.66  3.000
 2EO  H3   C17  N10  110.91  3.000
 2EO  C12  C7   C8   119.31  3.000
 2EO  C12  C7   C6   123.46  3.000
 2EO  C8   C7   C6   117.23  3.000
 2EO  C9   C8   C15  119.94  3.000
 2EO  C15  C8   C7   120.34  3.000
 2EO  C9   C8   C7   119.72  3.000
 2EO  H6   C15  C14  120.51  3.000
 2EO  H6   C15  C8   119.74  3.000
 2EO  C14  C15  C8   119.75  3.000
 2EO  H7   C14  C13  119.78  3.000
 2EO  H7   C14  C15  120.07  3.000
 2EO  C13  C14  C15  120.15  3.000
 2EO  H8   C13  C12  119.66  3.000
 2EO  H8   C13  C14  119.81  3.000
 2EO  C12  C13  C14  120.53  3.000
 2EO  H9   C12  C13  119.53  3.000
 2EO  H9   C12  C7   120.55  3.000
 2EO  C13  C12  C7   119.92  3.000
 2EO  O16  C9   C8   124.19  3.000
 2EO  C8   C9   N10  114.82  3.000
 2EO  O16  C9   N10  120.99  3.000
 2EO  H10  N1   C18  115.04  3.000
 2EO  H10  N1   C1   116.21  3.000
 2EO  C18  N1   C1   128.74  3.000
 2EO  C23  C18  C19  120.46  3.000
 2EO  C23  C18  N1   122.92  3.000
 2EO  C19  C18  N1   116.58  3.000
 2EO  H11  C19  C20  121.59  3.000
 2EO  H11  C19  C18  121.26  3.000
 2EO  C20  C19  C18  117.15  3.000
 2EO  O24  C20  C21  110.34  3.000
 2EO  C21  C20  C19  123.72  3.000
 2EO  O24  C20  C19  125.94  3.000
 2EO  C26  C21  C22  136.29  3.000
 2EO  C26  C21  C20  105.43  3.000
 2EO  C22  C21  C20  118.27  3.000
 2EO  H12  C22  C23  119.48  3.000
 2EO  H12  C22  C21  121.00  3.000
 2EO  C23  C22  C21  119.52  3.000
 2EO  H13  C23  C22  118.87  3.000
 2EO  H13  C23  C18  120.25  3.000
 2EO  C22  C23  C18  120.88  3.000
 2EO  C25  O24  C20  106.38  3.000
 2EO  C27  C25  C26  127.36  3.000
 2EO  C27  C25  O24  120.52  3.000
 2EO  C26  C25  O24  112.11  3.000
 2EO  C30  C26  C25  122.86  3.000
 2EO  C30  C26  C21  131.40  3.000
 2EO  C25  C26  C21  105.73  3.000
 2EO  H15  C27  H14  106.39  3.000
 2EO  H15  C27  C28  110.48  3.000
 2EO  H14  C27  C28  110.56  3.000
 2EO  H15  C27  C25  110.92  3.000
 2EO  H14  C27  C25  110.16  3.000
 2EO  C28  C27  C25  108.34  3.000
 2EO  H17  C28  H16  106.59  3.000
 2EO  H17  C28  C29  109.22  3.000
 2EO  H16  C28  C29  110.20  3.000
 2EO  H17  C28  C27  109.23  3.000
 2EO  H16  C28  C27  109.32  3.000
 2EO  C29  C28  C27  112.13  3.000
 2EO  H19  C29  H18  106.69  3.000
 2EO  H19  C29  C30  109.78  3.000
 2EO  H18  C29  C30  109.17  3.000
 2EO  H19  C29  C28  109.94  3.000
 2EO  H18  C29  C28  109.25  3.000
 2EO  C30  C29  C28  111.86  3.000
 2EO  H21  C30  H20  106.03  3.000
 2EO  H21  C30  C29  110.25  3.000
 2EO  H20  C30  C29  110.25  3.000
 2EO  H21  C30  C26  110.48  3.000
 2EO  H20  C30  C26  110.21  3.000
 2EO  C29  C30  C26  109.57  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
 2EO  CONST_01  C14  C15  C8   C7      0.00   0.0  0
 2EO  CONST_02  C14  C13  C12  C7      0.00   0.0  0
 2EO  CONST_03  C13  C14  C15  C8      0.00   0.0  0
 2EO  CONST_04  C13  C12  C7   C8      0.00   0.0  0
 2EO  CONST_05  C12  C7   C8   C15     0.00   0.0  0
 2EO  CONST_06  C12  C13  C14  C15     0.00   0.0  0
 2EO  CONST_07  O24  C20  C19  C18   180.00   0.0  0
 2EO  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 2EO  CONST_09  C21  C22  C23  C18     0.00   0.0  0
 2EO  CONST_10  C22  C23  C18  C19     0.00   0.0  0
 2EO  CONST_11  C25  O24  C20  C19   180.00   0.0  0
 2EO  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 2EO  CONST_13  C26  C21  C20  C19   180.00   0.0  0
 2EO  CONST_14  C23  C18  C19  C20     0.00   0.0  0
 2EO  CONST_15  C26  C25  O24  C20     0.00   0.0  0
 2EO  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 2EO  CONST_17  C25  C26  C21  C20     0.00   0.0  0
 2EO  CONST_18  C25  O24  C20  C21     0.00   0.0  0
 2EO  CONST_19  O24  C25  C26  C21     0.00   0.0  0
 2EO  CONST_20  O24  C20  C21  C22   180.00   0.0  0
 2EO  CONST_21  C25  C26  C21  C22   180.00   0.0  0
 2EO  CONST_22  C26  C21  C22  C23   180.00   0.0  0
 2EO  CONST_23  C26  C21  C20  O24     0.00   0.0  0
 2EO  CONST_24  C8   C9   N10  N11     0.00   0.0  0
 2EO  CONST_25  C20  C19  C18  N1    180.00   0.0  0
 2EO  CONST_26  C22  C23  C18  N1    180.00   0.0  0
 2EO  CONST_27  O16  C9   N10  N11   180.00   0.0  0
 2EO  CONST_28  C8   C9   N10  C17   180.00   0.0  0
 2EO  CONST_29  H9   C12  C7   C6      0.00   0.0  0
 2EO  CONST_30  H6   C15  C8   C7    180.00   0.0  0
 2EO  CONST_31  H8   C13  C12  C7    180.00   0.0  0
 2EO  CONST_32  H7   C14  C15  C8    180.00   0.0  0
 2EO  CONST_33  H12  C22  C23  C18   180.00   0.0  0
 2EO  CONST_34  H13  C23  C18  C19   180.00   0.0  0
 2EO  CONST_35  H11  C19  C20  C21   180.00   0.0  0
 2EO  CONST_38  O16  C9   N10  C17     0.00   0.0  0
 2EO  CONST_40  C18  N1   C1   O1      0.00   0.0  0
 2EO  CONST_41  C18  N1   C1   C5    180.00   0.0  0
 2EO  Var_01    C29  C30  C26  C21   163.11  30.0  1
 2EO  Var_02    C28  C27  C25  O24   167.67  30.0  1
 2EO  Var_03    C29  C28  C27  C25    43.09  30.0  1
 2EO  Var_04    C28  C29  C30  C26    45.71  30.0  1
 2EO  Var_05    C30  C29  C28  C27   -62.83  30.0  1
 2EO  Var_06    N11  C6   C5   C1     -5.42  30.0  2
 2EO  Var_07    H3   C17  N10  N11  -118.32  30.0  3
 2EO  Var_08    C6   C5   C1   O1    -88.01  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
 2EO  plan-1  C5   0.020
 2EO  plan-1  C6   0.020
 2EO  plan-1  N11  0.020
 2EO  plan-1  N10  0.020
 2EO  plan-1  C17  0.020
 2EO  plan-1  C7   0.020
 2EO  plan-1  C8   0.020
 2EO  plan-1  C15  0.020
 2EO  plan-1  C14  0.020
 2EO  plan-1  C13  0.020
 2EO  plan-1  C12  0.020
 2EO  plan-1  C9   0.020
 2EO  plan-1  O16  0.020
 2EO  plan-1  H6   0.020
 2EO  plan-1  H7   0.020
 2EO  plan-1  H8   0.020
 2EO  plan-1  H9   0.020
 2EO  plan-2  N1   0.020
 2EO  plan-2  C18  0.020
 2EO  plan-2  C19  0.020
 2EO  plan-2  C20  0.020
 2EO  plan-2  C21  0.020
 2EO  plan-2  C22  0.020
 2EO  plan-2  C23  0.020
 2EO  plan-2  O24  0.020
 2EO  plan-2  C25  0.020
 2EO  plan-2  C26  0.020
 2EO  plan-2  C27  0.020
 2EO  plan-2  C30  0.020
 2EO  plan-2  H11  0.020
 2EO  plan-2  H12  0.020
 2EO  plan-2  H13  0.020
 2EO  plan-3  O1   0.020
 2EO  plan-3  C1   0.020
 2EO  plan-3  C5   0.020
 2EO  plan-3  N1   0.020
 2EO  plan-3  C18  0.020
 2EO  plan-3  H10  0.020

