# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:27:24 2022
#   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-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)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
 39H  39H  2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide  ligand  50  29  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_39H
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
 39H  O16  O  O     0  -0.477   5.2515  -2.0283   1.8376
 39H  C9   C  CR6   0   0.552   4.6447  -1.2480   1.1168
 39H  N10  N  NR6   0  -0.349   3.2846  -1.3159   0.9927
 39H  C17  C  CH3   0  -0.514   2.5624  -2.3368   1.7328
 39H  N11  N  N     0  -0.244   2.5307  -0.5131   0.2320
 39H  C8   C  CR66  0  -0.045   5.2812  -0.1908   0.3328
 39H  C15  C  CR16  0  -0.274   6.6667  -0.0246   0.3800
 39H  C14  C  CR16  0  -0.244   7.2612   0.9734  -0.3622
 39H  C13  C  CR16  0  -0.227   6.4814   1.8165  -1.1590
 39H  C12  C  CR16  0  -0.333   5.1126   1.6602  -1.2125
 39H  C7   C  CR66  0   0.119   4.4960   0.6501  -0.4637
 39H  C6   C  CR6   0   0.202   3.0721   0.4198  -0.4627
 39H  C5   C  CH2   0  -0.662   2.1559   1.2828  -1.2849
 39H  C1   C  C     0   0.532   0.7218   0.7886  -1.2338
 39H  O1   O  O     0  -0.464   0.3031  -0.0365  -2.0253
 39H  N1   N  NH1   0  -0.728  -0.0111   1.3505  -0.2470
 39H  C23  C  CR6   0   0.381  -1.3356   1.0960   0.1355
 39H  C18  C  CR16  0  -0.373  -1.7913   1.8083   1.2613
 39H  C22  C  CR16  0  -0.462  -2.1822   0.2125  -0.5275
 39H  C21  C  CR56  0   0.081  -3.4806   0.0639  -0.0410
 39H  C26  C  CR5   0  -0.015  -4.6172  -0.7227  -0.4365
 39H  C30  C  CH2   0  -0.509  -4.7935  -1.7090  -1.5418
 39H  C29  C  CH2   0  -0.453  -6.0697  -2.5228  -1.3107
 39H  C28  C  CH2   0  -0.452  -7.2426  -1.6378  -0.8897
 39H  C27  C  CH2   0  -0.529  -6.9823  -0.9456   0.4525
 39H  C25  C  CR5   0   0.327  -5.5998  -0.4130   0.4367
 39H  O24  O  O     0  -0.472  -5.1940   0.4953   1.3671
 39H  C20  C  CR56  0   0.331  -3.9033   0.7861   1.0753
 39H  C19  C  CR16  0  -0.331  -3.0782   1.6656   1.7483
 39H  H1   H  HCH3  0   0.255   2.7238  -2.2276   2.8039
 39H  H2   H  HCH3  0   0.263   1.5066  -2.2162   1.5162
 39H  H3   H  HCH3  0   0.255   2.8788  -3.3338   1.4310
 39H  H4   H  HCR6  0   0.268   7.2657  -0.6789   0.9982
 39H  H5   H  HCR6  0   0.273   8.3341   1.1068  -0.3282
 39H  H6   H  HCR6  0   0.276   6.9555   2.5984  -1.7369
 39H  H7   H  HCR6  0   0.274   4.5220   2.3212  -1.8326
 39H  H8   H  HCH2  0   0.294   2.2337   2.3208  -0.9474
 39H  H9   H  HCH2  0   0.299   2.4791   1.2729  -2.3281
 39H  H10  H  HNH1  0   0.417   0.4707   2.0218   0.3313
 39H  H11  H  HCR6  0   0.272  -1.1168   2.4918   1.7628
 39H  H12  H  HCR6  0   0.274  -1.8564  -0.3394  -1.3940
 39H  H13  H  HCH2  0   0.239  -4.8433  -1.1904  -2.5049
 39H  H14  H  HCH2  0   0.244  -3.9285  -2.3748  -1.6011
 39H  H15  H  HCH2  0   0.239  -6.3246  -3.0723  -2.2184
 39H  H16  H  HCH2  0   0.228  -5.8875  -3.2693  -0.5318
 39H  H17  H  HCH2  0   0.230  -7.4164  -0.8785  -1.6576
 39H  H18  H  HCH2  0   0.244  -8.1560  -2.2302  -0.8208
 39H  H19  H  HCH2  0   0.262  -7.7072  -0.1450   0.6200
 39H  H20  H  HCH2  0   0.255  -7.1051  -1.6562   1.2772
 39H  H21  H  HCR6  0   0.271  -3.4098   2.2220   2.6149

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
 39H  C17  N10  single    1.453  0.020  1.453
 39H  O16  C9   double    1.223  0.020  1.223
 39H  N10  C9   single    1.367  0.020  1.367
 39H  N10  N11  single    1.339  0.020  1.339
 39H  C9   C8   single    1.462  0.020  1.462
 39H  N11  C6   double    1.283  0.020  1.283
 39H  C8   C15  aromatic  1.396  0.020  1.396
 39H  C8   C7   aromatic  1.399  0.020  1.399
 39H  C15  C14  aromatic  1.379  0.020  1.379
 39H  C6   C7   single    1.442  0.020  1.442
 39H  C6   C5   single    1.503  0.020  1.503
 39H  C7   C12  aromatic  1.400  0.020  1.400
 39H  C14  C13  aromatic  1.398  0.020  1.398
 39H  C5   C1   single    1.518  0.020  1.518
 39H  C12  C13  aromatic  1.379  0.020  1.379
 39H  N1   C1   single    1.352  0.020  1.352
 39H  N1   C23  single    1.402  0.020  1.402
 39H  C1   O1   double    1.218  0.020  1.218
 39H  C18  C23  aromatic  1.408  0.020  1.408
 39H  C18  C19  aromatic  1.383  0.020  1.383
 39H  C23  C22  aromatic  1.392  0.020  1.392
 39H  C19  C20  aromatic  1.381  0.020  1.381
 39H  C22  C21  aromatic  1.395  0.020  1.395
 39H  C20  C21  aromatic  1.395  0.020  1.395
 39H  C20  O24  aromatic  1.355  0.020  1.355
 39H  C21  C26  aromatic  1.438  0.020  1.438
 39H  O24  C25  aromatic  1.362  0.020  1.362
 39H  C26  C25  aromatic  1.351  0.020  1.351
 39H  C26  C30  single    1.492  0.020  1.492
 39H  C25  C27  single    1.482  0.020  1.482
 39H  C30  C29  single    1.531  0.020  1.531
 39H  C27  C28  single    1.532  0.020  1.532
 39H  C28  C29  single    1.528  0.020  1.528
 39H  C17  H1   single    0.970  0.020  1.090
 39H  C17  H2   single    0.970  0.020  1.090
 39H  C17  H3   single    0.970  0.020  1.090
 39H  C15  H4   single    0.930  0.020  1.080
 39H  C14  H5   single    0.930  0.020  1.080
 39H  C13  H6   single    0.930  0.020  1.080
 39H  C12  H7   single    0.930  0.020  1.080
 39H  C5   H8   single    0.970  0.020  1.090
 39H  C5   H9   single    0.970  0.020  1.090
 39H  N1   H10  single    0.860  0.020  1.020
 39H  C18  H11  single    0.930  0.020  1.080
 39H  C22  H12  single    0.930  0.020  1.080
 39H  C30  H13  single    0.970  0.020  1.090
 39H  C30  H14  single    0.970  0.020  1.090
 39H  C29  H15  single    0.970  0.020  1.090
 39H  C29  H16  single    0.970  0.020  1.090
 39H  C28  H17  single    0.970  0.020  1.090
 39H  C28  H18  single    0.970  0.020  1.090
 39H  C27  H19  single    0.970  0.020  1.090
 39H  C27  H20  single    0.970  0.020  1.090
 39H  C19  H21  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
 39H  C8   C9   N10  114.86  3.000
 39H  C8   C9   O16  124.14  3.000
 39H  N10  C9   O16  121.00  3.000
 39H  N11  N10  C17  115.52  3.000
 39H  N11  N10  C9   125.59  3.000
 39H  C17  N10  C9   118.89  3.000
 39H  H3   C17  H2   109.23  3.000
 39H  H3   C17  H1   108.75  3.000
 39H  H2   C17  H1   109.26  3.000
 39H  H3   C17  N10  110.96  3.000
 39H  H2   C17  N10  107.70  3.000
 39H  H1   C17  N10  110.91  3.000
 39H  C6   N11  N10  120.41  3.000
 39H  C7   C8   C15  120.30  3.000
 39H  C7   C8   C9   119.70  3.000
 39H  C15  C8   C9   120.00  3.000
 39H  H4   C15  C14  120.46  3.000
 39H  H4   C15  C8   119.81  3.000
 39H  C14  C15  C8   119.73  3.000
 39H  H5   C14  C13  119.80  3.000
 39H  H5   C14  C15  120.01  3.000
 39H  C13  C14  C15  120.19  3.000
 39H  H6   C13  C12  119.76  3.000
 39H  H6   C13  C14  119.73  3.000
 39H  C12  C13  C14  120.51  3.000
 39H  H7   C12  C7   120.45  3.000
 39H  H7   C12  C13  119.67  3.000
 39H  C7   C12  C13  119.87  3.000
 39H  C6   C7   C12  123.38  3.000
 39H  C12  C7   C8   119.39  3.000
 39H  C6   C7   C8   117.23  3.000
 39H  C5   C6   C7   120.63  3.000
 39H  C5   C6   N11  117.16  3.000
 39H  C7   C6   N11  122.21  3.000
 39H  H9   C5   H8   106.40  3.000
 39H  H9   C5   C1   107.99  3.000
 39H  H8   C5   C1   111.45  3.000
 39H  H9   C5   C6   109.68  3.000
 39H  H8   C5   C6   109.42  3.000
 39H  C1   C5   C6   111.74  3.000
 39H  N1   C1   O1   124.74  3.000
 39H  O1   C1   C5   121.58  3.000
 39H  N1   C1   C5   113.68  3.000
 39H  H10  N1   C23  114.57  3.000
 39H  H10  N1   C1   115.87  3.000
 39H  C23  N1   C1   129.50  3.000
 39H  C22  C23  C18  120.35  3.000
 39H  C22  C23  N1   124.05  3.000
 39H  C18  C23  N1   115.59  3.000
 39H  H11  C18  C19  118.77  3.000
 39H  H11  C18  C23  119.20  3.000
 39H  C19  C18  C23  122.03  3.000
 39H  H12  C22  C21  120.49  3.000
 39H  H12  C22  C23  121.62  3.000
 39H  C21  C22  C23  117.89  3.000
 39H  C20  C21  C26  105.29  3.000
 39H  C26  C21  C22  134.30  3.000
 39H  C20  C21  C22  120.41  3.000
 39H  C25  C26  C30  123.00  3.000
 39H  C30  C26  C21  131.22  3.000
 39H  C25  C26  C21  105.78  3.000
 39H  H14  C30  H13  106.07  3.000
 39H  H14  C30  C29  110.13  3.000
 39H  H13  C30  C29  110.27  3.000
 39H  H14  C30  C26  110.45  3.000
 39H  H13  C30  C26  110.11  3.000
 39H  C29  C30  C26  109.76  3.000
 39H  H16  C29  H15  106.71  3.000
 39H  H16  C29  C28  109.07  3.000
 39H  H15  C29  C28  109.97  3.000
 39H  H16  C29  C30  109.34  3.000
 39H  H15  C29  C30  109.68  3.000
 39H  C28  C29  C30  111.93  3.000
 39H  H18  C28  H17  106.76  3.000
 39H  H18  C28  C27  109.40  3.000
 39H  H17  C28  C27  109.17  3.000
 39H  H18  C28  C29  110.21  3.000
 39H  H17  C28  C29  109.30  3.000
 39H  C27  C28  C29  111.86  3.000
 39H  H20  C27  H19  106.58  3.000
 39H  H20  C27  C25  110.23  3.000
 39H  H19  C27  C25  110.93  3.000
 39H  H20  C27  C28  110.32  3.000
 39H  H19  C27  C28  110.63  3.000
 39H  C25  C27  C28  108.16  3.000
 39H  O24  C25  C27  120.70  3.000
 39H  C27  C25  C26  127.11  3.000
 39H  O24  C25  C26  112.19  3.000
 39H  C20  O24  C25  106.25  3.000
 39H  C19  C20  O24  126.93  3.000
 39H  O24  C20  C21  110.48  3.000
 39H  C19  C20  C21  122.59  3.000
 39H  H21  C19  C20  122.33  3.000
 39H  H21  C19  C18  120.93  3.000
 39H  C20  C19  C18  116.74  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
 39H  CONST_01  C13  C14  C15  C8     0.00   0.0  0
 39H  CONST_02  C13  C12  C7   C8     0.00   0.0  0
 39H  CONST_03  C12  C7   C8   C15    0.00   0.0  0
 39H  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 39H  CONST_05  C7   C8   C15  C14    0.00   0.0  0
 39H  CONST_06  C7   C12  C13  C14    0.00   0.0  0
 39H  CONST_07  C20  C19  C18  C23    0.00   0.0  0
 39H  CONST_08  C20  C21  C22  C23    0.00   0.0  0
 39H  CONST_09  C26  C21  C22  C23  180.00   0.0  0
 39H  CONST_10  C21  C22  C23  C18    0.00   0.0  0
 39H  CONST_11  C21  C20  C19  C18    0.00   0.0  0
 39H  CONST_12  O24  C20  C19  C18  180.00   0.0  0
 39H  CONST_13  C19  C18  C23  C22    0.00   0.0  0
 39H  CONST_14  C19  C20  C21  C22    0.00   0.0  0
 39H  CONST_15  O24  C20  C21  C22  180.00   0.0  0
 39H  CONST_16  C25  C26  C21  C22  180.00   0.0  0
 39H  CONST_17  C25  O24  C20  C21    0.00   0.0  0
 39H  CONST_18  O24  C25  C26  C21    0.00   0.0  0
 39H  CONST_19  C19  C20  C21  C26  180.00   0.0  0
 39H  CONST_20  O24  C20  C21  C26    0.00   0.0  0
 39H  CONST_21  C20  O24  C25  C26    0.00   0.0  0
 39H  CONST_22  C19  C20  O24  C25  180.00   0.0  0
 39H  CONST_23  C20  C21  C26  C25    0.00   0.0  0
 39H  CONST_24  C8   C9   N10  N11    0.00   0.0  0
 39H  CONST_25  C19  C18  C23  N1   180.00   0.0  0
 39H  CONST_26  C21  C22  C23  N1   180.00   0.0  0
 39H  CONST_27  N11  N10  C9   O16  180.00   0.0  0
 39H  CONST_28  C8   C9   N10  C17  180.00   0.0  0
 39H  CONST_29  H4   C15  C8   C9     0.00   0.0  0
 39H  CONST_30  H5   C14  C15  C8   180.00   0.0  0
 39H  CONST_31  H7   C12  C7   C8   180.00   0.0  0
 39H  CONST_32  H6   C13  C14  C15  180.00   0.0  0
 39H  CONST_33  H21  C19  C18  C23  180.00   0.0  0
 39H  CONST_34  H12  C22  C23  C18  180.00   0.0  0
 39H  CONST_35  H11  C18  C23  C22  180.00   0.0  0
 39H  CONST_36  C18  C23  N1   C1   180.00   0.0  0
 39H  CONST_37  C22  C23  N1   C1     0.00   0.0  0
 39H  CONST_38  C17  N10  C9   O16    0.00   0.0  0
 39H  CONST_39  H10  N1   C23  C18    0.00   0.0  0
 39H  CONST_40  C23  N1   C1   C5   180.00   0.0  0
 39H  CONST_41  C23  N1   C1   O1     0.00   0.0  0
 39H  Var_01    C29  C30  C26  C21  165.53  30.0  1
 39H  Var_02    C28  C27  C25  C26  -14.32  30.0  1
 39H  Var_03    C28  C29  C30  C26   44.52  30.0  1
 39H  Var_04    C27  C28  C29  C30  -63.17  30.0  1
 39H  Var_05    C25  C27  C28  C29   44.70  30.0  1
 39H  Var_06    C1   C5   C6   N11   -5.38  30.0  3
 39H  Var_07    H1   C17  N10  C9    59.57  30.0  3
 39H  Var_08    N1   C1   C5   C6    91.42  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
 39H  plan-1  O16  0.020
 39H  plan-1  C9   0.020
 39H  plan-1  N10  0.020
 39H  plan-1  C17  0.020
 39H  plan-1  N11  0.020
 39H  plan-1  C8   0.020
 39H  plan-1  C15  0.020
 39H  plan-1  C14  0.020
 39H  plan-1  C13  0.020
 39H  plan-1  C12  0.020
 39H  plan-1  C7   0.020
 39H  plan-1  C6   0.020
 39H  plan-1  C5   0.020
 39H  plan-1  H4   0.020
 39H  plan-1  H5   0.020
 39H  plan-1  H6   0.020
 39H  plan-1  H7   0.020
 39H  plan-2  N1   0.020
 39H  plan-2  C23  0.020
 39H  plan-2  C18  0.020
 39H  plan-2  C22  0.020
 39H  plan-2  C21  0.020
 39H  plan-2  C26  0.020
 39H  plan-2  C30  0.020
 39H  plan-2  C27  0.020
 39H  plan-2  C25  0.020
 39H  plan-2  O24  0.020
 39H  plan-2  C20  0.020
 39H  plan-2  C19  0.020
 39H  plan-2  H11  0.020
 39H  plan-2  H12  0.020
 39H  plan-2  H21  0.020
 39H  plan-3  C5   0.020
 39H  plan-3  C1   0.020
 39H  plan-3  O1   0.020
 39H  plan-3  N1   0.020
 39H  plan-3  C23  0.020
 39H  plan-3  H10  0.020

