# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:37:16 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
#
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
 908  908  4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide  ligand  65  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_908
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
 908  O3   O  O     0  -0.469  -6.3776   2.3263  -0.2965
 908  C20  C  C     0   0.596  -5.4608   1.5230  -0.3121
 908  N3   N  NT    0  -0.354  -4.2167   1.8297   0.1564
 908  C17  C  CH1   0  -0.104  -3.8682   3.1840   0.5949
 908  C19  C  CH3   0  -0.654  -3.1494   3.1450   1.9351
 908  C18  C  CH3   0  -0.652  -3.0560   3.9048  -0.4718
 908  N2   N  N     0  -0.248  -3.1433   0.9951   0.0755
 908  C21  C  CH1   0  -0.399  -5.5741   0.1345  -0.9010
 908  C26  C  CH1   0  -0.385  -4.7146  -0.8306  -0.0909
 908  C25  C  CH2   0  -0.466  -5.2721  -1.0345   1.3264
 908  C24  C  C1    0  -0.220  -6.7632  -1.1687   1.3332
 908  C23  C  C1    0  -0.228  -7.5361  -0.8696   0.2935
 908  C22  C  CH2   0  -0.466  -7.0110  -0.3517  -1.0091
 908  C16  C  C     0   0.280  -3.3279  -0.2634  -0.0333
 908  C4   C  CR6   0   0.048  -2.1399  -1.1288  -0.0567
 908  C3   C  CR16  0  -0.322  -2.2445  -2.5095   0.0713
 908  C2   C  CR16  0  -0.367  -1.1183  -3.3197   0.0909
 908  C5   C  CR16  0  -0.318  -0.8570  -0.5828  -0.1700
 908  C6   C  CR6   0  -0.019   0.2835  -1.3654  -0.1529
 908  C1   C  CR6   0   0.357   0.1503  -2.7617  -0.0233
 908  O    O  O2    0  -0.457   1.2837  -3.4760  -0.0433
 908  C    C  CH3   0  -0.440   1.2074  -4.8834   0.0898
 908  C7   C  CR6   0   0.090   1.6105  -0.7278  -0.2941
 908  C12  C  CR16  0  -0.288   1.8574   0.1339  -1.3620
 908  C11  C  CR16  0  -0.255   3.0779   0.7754  -1.4912
 908  C10  C  CR6   0  -0.042   4.0908   0.5617  -0.5613
 908  C9   C  CR16  0  -0.280   3.8436  -0.2895   0.5148
 908  C8   C  CR16  0  -0.269   2.6216  -0.9265   0.6457
 908  C13  C  C     0   0.544   5.3851   1.2852  -0.7455
 908  O1   O  O     0  -0.492   5.4554   2.3048  -1.4206
 908  N    N  NH1   0  -0.663   6.4543   0.7544  -0.1366
 908  C14  C  CH2   0  -0.372   7.7503   1.3684  -0.1935
 908  C15  C  C     0   0.493   8.7101   0.6082   0.7075
 908  O2   O  O     0  -0.483   8.3759  -0.4177   1.2816
 908  N1   N  NH2   0  -0.798   9.9247   1.1547   0.8025
 908  H1   H  HCH1  0   0.256  -4.8149   3.7040   0.7263
 908  H2   H  HCH3  0   0.234  -3.7282   2.5980   2.6803
 908  H3   H  HCH3  0   0.230  -2.1687   2.6773   1.8494
 908  H4   H  HCH3  0   0.234  -3.0054   4.1616   2.3020
 908  H5   H  HCH3  0   0.230  -2.1176   3.3854  -0.6694
 908  H6   H  HCH3  0   0.234  -3.6107   3.9809  -1.4075
 908  H7   H  HCH3  0   0.232  -2.8174   4.9157  -0.1402
 908  H8   H  HCH1  0   0.305  -5.1493   0.2093  -1.9112
 908  H9   H  HCH1  0   0.284  -4.7150  -1.7897  -0.6120
 908  H10  H  HCH2  0   0.262  -4.8190  -1.9268   1.7675
 908  H11  H  HCH2  0   0.251  -4.9782  -0.2099   1.9864
 908  H12  H  H     0   0.242  -7.2150  -1.5285   2.2510
 908  H14  H  H     0   0.242  -8.6088  -1.0094   0.3704
 908  H16  H  HCH2  0   0.254  -7.6523   0.4488  -1.3809
 908  H17  H  HCH2  0   0.257  -7.0632  -1.1426  -1.7640
 908  H18  H  HCR6  0   0.260  -3.2101  -2.9877   0.1693
 908  H19  H  HCR6  0   0.286  -1.2519  -4.3879   0.1879
 908  H20  H  HCR6  0   0.258  -0.7507   0.4908  -0.2618
 908  H21  H  HCH3  0   0.263   2.2301  -5.2495   0.0572
 908  H22  H  HCH3  0   0.233   0.7557  -5.1768   1.0403
 908  H23  H  HCH3  0   0.233   0.6420  -5.3379  -0.7272
 908  H24  H  HCR6  0   0.260   1.0897   0.2973  -2.1078
 908  H25  H  HCR6  0   0.260   3.2465   1.4398  -2.3279
 908  H26  H  HCR6  0   0.253   4.5871  -0.4465   1.2862
 908  H27  H  HCR6  0   0.257   2.4489  -1.5636   1.5025
 908  H28  H  HNH1  0   0.404   6.4020  -0.1345   0.3372
 908  H29  H  HCH2  0   0.281   8.1507   1.3729  -1.2129
 908  H30  H  HCH2  0   0.280   7.7016   2.4120   0.1276
 908  H31  H  HNH2  0   0.415  10.1702   1.9993   0.3144
 908  H32  H  HNH2  0   0.409  10.6376   0.7213   1.3663

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
 908  C18  C17  single    1.522  0.020  1.522
 908  O3   C20  double    1.219  0.020  1.219
 908  C17  C19  single    1.521  0.020  1.521
 908  C17  N3   single    1.466  0.020  1.466
 908  C20  N3   single    1.364  0.020  1.364
 908  C20  C21  single    1.512  0.020  1.512
 908  N3   N2   single    1.362  0.020  1.362
 908  C14  C15  single    1.520  0.020  1.520
 908  C14  N    single    1.435  0.020  1.435
 908  O2   C15  double    1.222  0.020  1.222
 908  C22  C21  single    1.521  0.020  1.521
 908  C22  C23  single    1.497  0.020  1.497
 908  C21  C26  single    1.525  0.020  1.525
 908  C15  N1   single    1.335  0.020  1.335
 908  O1   C13  double    1.225  0.020  1.225
 908  N2   C16  double    1.277  0.020  1.277
 908  C23  C24  double    1.330  0.020  1.330
 908  N    C13  single    1.340  0.020  1.340
 908  C13  C10  single    1.494  0.020  1.494
 908  C9   C10  aromatic  1.394  0.020  1.394
 908  C9   C8   aromatic  1.384  0.020  1.384
 908  C10  C11  aromatic  1.391  0.020  1.391
 908  C16  C26  single    1.499  0.020  1.499
 908  C16  C4   single    1.470  0.020  1.470
 908  C26  C25  single    1.537  0.020  1.537
 908  C24  C25  single    1.497  0.020  1.497
 908  C8   C7   aromatic  1.395  0.020  1.395
 908  C11  C12  aromatic  1.385  0.020  1.385
 908  C5   C4   aromatic  1.399  0.020  1.399
 908  C5   C6   aromatic  1.383  0.020  1.383
 908  C4   C3   aromatic  1.391  0.020  1.391
 908  C7   C12  aromatic  1.394  0.020  1.394
 908  C7   C6   single    1.479  0.020  1.479
 908  C6   C1   aromatic  1.409  0.020  1.409
 908  C3   C2   aromatic  1.387  0.020  1.387
 908  C1   C2   aromatic  1.391  0.020  1.391
 908  C1   O    single    1.340  0.020  1.340
 908  O    C    single    1.416  0.020  1.416
 908  C17  H1   single    0.970  0.020  1.090
 908  C19  H2   single    0.970  0.020  1.090
 908  C19  H3   single    0.970  0.020  1.090
 908  C19  H4   single    0.970  0.020  1.090
 908  C18  H5   single    0.970  0.020  1.090
 908  C18  H6   single    0.970  0.020  1.090
 908  C18  H7   single    0.970  0.020  1.090
 908  C21  H8   single    0.970  0.020  1.090
 908  C26  H9   single    0.970  0.020  1.090
 908  C25  H10  single    0.970  0.020  1.090
 908  C25  H11  single    0.970  0.020  1.090
 908  C24  H12  single    0.930  0.020  1.080
 908  C23  H14  single    0.930  0.020  1.080
 908  C22  H16  single    0.970  0.020  1.090
 908  C22  H17  single    0.970  0.020  1.090
 908  C3   H18  single    0.930  0.020  1.080
 908  C2   H19  single    0.930  0.020  1.080
 908  C5   H20  single    0.930  0.020  1.080
 908  C    H21  single    0.970  0.020  1.090
 908  C    H22  single    0.970  0.020  1.090
 908  C    H23  single    0.970  0.020  1.090
 908  C12  H24  single    0.930  0.020  1.080
 908  C11  H25  single    0.930  0.020  1.080
 908  C9   H26  single    0.930  0.020  1.080
 908  C8   H27  single    0.930  0.020  1.080
 908  N    H28  single    0.860  0.020  1.020
 908  C14  H29  single    0.970  0.020  1.090
 908  C14  H30  single    0.970  0.020  1.090
 908  N1   H31  single    0.860  0.020  1.020
 908  N1   H32  single    0.860  0.020  1.020

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
 908  C21  C20  N3   114.10  3.000
 908  C21  C20  O3   123.62  3.000
 908  N3   C20  O3   122.23  3.000
 908  N2   N3   C17  113.37  3.000
 908  N2   N3   C20  124.09  3.000
 908  C17  N3   C20  121.82  3.000
 908  H1   C17  C18  108.82  3.000
 908  H1   C17  C19  108.48  3.000
 908  C18  C17  C19  112.17  3.000
 908  H1   C17  N3   105.72  3.000
 908  C19  C17  N3   110.63  3.000
 908  C18  C17  N3   110.78  3.000
 908  H4   C19  H3   107.92  3.000
 908  H4   C19  H2   107.93  3.000
 908  H3   C19  H2   108.42  3.000
 908  H4   C19  C17  109.57  3.000
 908  H3   C19  C17  111.52  3.000
 908  H2   C19  C17  111.35  3.000
 908  H7   C18  H6   107.91  3.000
 908  H7   C18  H5   107.96  3.000
 908  H6   C18  H5   108.39  3.000
 908  H7   C18  C17  110.04  3.000
 908  H6   C18  C17  111.28  3.000
 908  H5   C18  C17  111.13  3.000
 908  C16  N2   N3   119.68  3.000
 908  H8   C21  C22  108.77  3.000
 908  H8   C21  C26  108.28  3.000
 908  C22  C21  C26  111.59  3.000
 908  H8   C21  C20  105.46  3.000
 908  C26  C21  C20  109.38  3.000
 908  C22  C21  C20  113.07  3.000
 908  H9   C26  C16  110.56  3.000
 908  H9   C26  C25  108.88  3.000
 908  C16  C26  C25  110.50  3.000
 908  H9   C26  C21  107.59  3.000
 908  C25  C26  C21  111.68  3.000
 908  C16  C26  C21  107.59  3.000
 908  H11  C25  H10  105.06  3.000
 908  H11  C25  C24  109.37  3.000
 908  H10  C25  C24  109.73  3.000
 908  H11  C25  C26  110.99  3.000
 908  H10  C25  C26  109.27  3.000
 908  C24  C25  C26  112.17  3.000
 908  H12  C24  C23  119.62  3.000
 908  H12  C24  C25  116.65  3.000
 908  C23  C24  C25  123.73  3.000
 908  H14  C23  C22  116.95  3.000
 908  H14  C23  C24  119.38  3.000
 908  C22  C23  C24  123.67  3.000
 908  H17  C22  H16  105.49  3.000
 908  H17  C22  C23  109.47  3.000
 908  H16  C22  C23  110.13  3.000
 908  H17  C22  C21  108.97  3.000
 908  H16  C22  C21  110.19  3.000
 908  C23  C22  C21  112.35  3.000
 908  C4   C16  C26  121.61  3.000
 908  C4   C16  N2   117.70  3.000
 908  C26  C16  N2   120.67  3.000
 908  C5   C4   C3   117.65  3.000
 908  C3   C4   C16  121.49  3.000
 908  C5   C4   C16  120.84  3.000
 908  H18  C3   C2   117.71  3.000
 908  H18  C3   C4   120.95  3.000
 908  C2   C3   C4   121.33  3.000
 908  H19  C2   C1   121.11  3.000
 908  H19  C2   C3   118.56  3.000
 908  C1   C2   C3   120.33  3.000
 908  H20  C5   C6   118.75  3.000
 908  H20  C5   C4   118.95  3.000
 908  C6   C5   C4   122.30  3.000
 908  C7   C6   C1   121.40  3.000
 908  C1   C6   C5   118.94  3.000
 908  C7   C6   C5   119.65  3.000
 908  O    C1   C6   116.56  3.000
 908  O    C1   C2   123.99  3.000
 908  C6   C1   C2   119.44  3.000
 908  C    O    C1   118.88  3.000
 908  H23  C    H22  108.96  3.000
 908  H23  C    H21  108.93  3.000
 908  H22  C    H21  108.95  3.000
 908  H23  C    O    111.78  3.000
 908  H22  C    O    111.78  3.000
 908  H21  C    O    106.34  3.000
 908  C8   C7   C12  118.41  3.000
 908  C12  C7   C6   119.90  3.000
 908  C8   C7   C6   121.65  3.000
 908  H24  C12  C11  119.39  3.000
 908  H24  C12  C7   119.69  3.000
 908  C11  C12  C7   120.92  3.000
 908  H25  C11  C10  119.86  3.000
 908  H25  C11  C12  119.60  3.000
 908  C10  C11  C12  120.53  3.000
 908  C13  C10  C9   122.98  3.000
 908  C9   C10  C11  118.72  3.000
 908  C13  C10  C11  118.28  3.000
 908  H26  C9   C8   118.17  3.000
 908  H26  C9   C10  121.11  3.000
 908  C8   C9   C10  120.69  3.000
 908  H27  C8   C9   119.14  3.000
 908  H27  C8   C7   120.13  3.000
 908  C9   C8   C7   120.71  3.000
 908  N    C13  O1   122.30  3.000
 908  N    C13  C10  116.32  3.000
 908  O1   C13  C10  121.38  3.000
 908  H28  N    C14  116.26  3.000
 908  H28  N    C13  121.41  3.000
 908  C14  N    C13  122.21  3.000
 908  H30  C14  H29  106.61  3.000
 908  H30  C14  C15  109.36  3.000
 908  H29  C14  C15  108.84  3.000
 908  H30  C14  N    110.90  3.000
 908  H29  C14  N    111.64  3.000
 908  C15  C14  N    109.43  3.000
 908  N1   C15  O2   123.98  3.000
 908  N1   C15  C14  114.32  3.000
 908  O2   C15  C14  121.70  3.000
 908  H32  N1   H31  117.41  3.000
 908  H32  N1   C15  120.51  3.000
 908  H31  N1   C15  122.08  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
 908  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 908  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 908  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 908  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 908  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 908  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 908  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 908  CONST_08  C7   C6   C1   C2    180.00   0.0  0
 908  CONST_11  C9   C8   C7   C6    180.00   0.0  0
 908  CONST_12  C11  C12  C7   C6    180.00   0.0  0
 908  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 908  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 908  CONST_17  C9   C10  C11  C12     0.00   0.0  0
 908  CONST_18  C9   C8   C7   C12     0.00   0.0  0
 908  CONST_19  C8   C9   C10  C11     0.00   0.0  0
 908  CONST_20  C8   C7   C12  C11     0.00   0.0  0
 908  CONST_21  C6   C5   C4   C16   180.00   0.0  0
 908  CONST_22  C2   C3   C4   C16   180.00   0.0  0
 908  CONST_23  C21  C20  N3   N2      0.00   0.0  0
 908  CONST_24  O    C1   C2   C3    180.00   0.0  0
 908  CONST_25  O    C1   C6   C5    180.00   0.0  0
 908  CONST_26  C7   C6   C1   O       0.00   0.0  0
 908  CONST_27  C13  C10  C11  C12   180.00   0.0  0
 908  CONST_28  C13  C10  C9   C8    180.00   0.0  0
 908  CONST_29  N2   N3   C20  O3    180.00   0.0  0
 908  CONST_30  C21  C20  N3   C17   180.00   0.0  0
 908  CONST_31  H20  C5   C4   C16     0.00   0.0  0
 908  CONST_32  H18  C3   C4   C16     0.00   0.0  0
 908  CONST_33  H19  C2   C3   C4    180.00   0.0  0
 908  CONST_34  H27  C8   C7   C6      0.00   0.0  0
 908  CONST_35  H24  C12  C7   C6      0.00   0.0  0
 908  CONST_36  H26  C9   C8   C7    180.00   0.0  0
 908  CONST_37  H25  C11  C12  C7    180.00   0.0  0
 908  CONST_38  C17  N3   C20  O3      0.00   0.0  0
 908  CONST_39  C14  N    C13  C10   180.00   0.0  0
 908  CONST_40  H28  N    C13  C10     0.00   0.0  0
 908  CONST_41  C14  N    C13  O1      0.00   0.0  0
 908  CONST_42  H31  N1   C15  C14     0.00   0.0  0
 908  CONST_43  H32  N1   C15  C14   180.00   0.0  0
 908  Var_01    C26  C16  N2   N3      0.81  30.0  1
 908  Var_02    C5   C4   C16  N2     -9.91  30.0  2
 908  Var_03    C24  C23  C22  C21   -14.95  30.0  1
 908  Var_04    C23  C24  C25  C26   -13.21  30.0  1
 908  Var_05    C22  C23  C24  C25    -0.49  30.0  1
 908  Var_06    C18  C17  N3   C20  -102.01  30.0  2
 908  Var_07    O1   C13  C10  C11    21.17  30.0  2
 908  Var_08    H5   C18  C17  N3    -61.39  30.0  3
 908  Var_09    H2   C19  C17  N3    -53.91  30.0  3
 908  Var_10    H21  C    O    C1   -179.42  30.0  3
 908  Var_11    C15  C14  N    C13   174.21  30.0  2
 908  Var_12    O2   C15  C14  N       4.81  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 908  chir_01  C21  C20  C22  C26  positiv
 908  chir_02  C26  C25  C16  C21  positiv

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
 908  plan-1  C16  0.020
 908  plan-1  C4   0.020
 908  plan-1  C3   0.020
 908  plan-1  C2   0.020
 908  plan-1  C5   0.020
 908  plan-1  C6   0.020
 908  plan-1  C1   0.020
 908  plan-1  O    0.020
 908  plan-1  C7   0.020
 908  plan-1  H18  0.020
 908  plan-1  H19  0.020
 908  plan-1  H20  0.020
 908  plan-2  C6   0.020
 908  plan-2  C7   0.020
 908  plan-2  C12  0.020
 908  plan-2  C11  0.020
 908  plan-2  C10  0.020
 908  plan-2  C9   0.020
 908  plan-2  C8   0.020
 908  plan-2  C13  0.020
 908  plan-2  H24  0.020
 908  plan-2  H25  0.020
 908  plan-2  H26  0.020
 908  plan-2  H27  0.020
 908  plan-3  C10  0.020
 908  plan-3  C13  0.020
 908  plan-3  O1   0.020
 908  plan-3  N    0.020
 908  plan-3  C14  0.020
 908  plan-3  H28  0.020
 908  plan-4  C14  0.020
 908  plan-4  C15  0.020
 908  plan-4  O2   0.020
 908  plan-4  N1   0.020
 908  plan-4  H31  0.020
 908  plan-4  H32  0.020
 908  plan-5  O3   0.020
 908  plan-5  C20  0.020
 908  plan-5  N3   0.020
 908  plan-5  C17  0.020
 908  plan-5  N2   0.020
 908  plan-5  C21  0.020

