# GEN: Generated by GRADE_PDB_LIGAND 1.2.20 (Dec 01 2020)
# GEN: using GRADE 1.2.21 (Feb 03 2022)
# GEN: using MOGUL 2022.1.0(343060), CSD as543be, with quantum mechanics RM1
# GEN: ((DatabaseID PDB-8D2))
# Compound InChI ZHASGVHVJZWXHL-UHFFFAOYSA-N
# Compound full name 6-__2-fluorophenyl_methoxy_phthalazine-1,4-dione
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                21
#     bonds to hydrogen set to neutron values     9
#     bonds lengths set by partial QM             2
# Bond Angles
#     angles/sigmas set by mogul                 25
#     non-H angles set by partial QM              7
#     H bond angles set by partial QM            19
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     3
#     atoms NOT trigonal from 3 mogul angles      1
#     trigonal atoms from partial QM             10
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          0
#     bonds mogul indicates flat                  0
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       18
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          0
#     All other torsions (unrestrained)           3
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
data_comp_list
# 
# 
# 
# 
loop_
_chem_comp.id 
_chem_comp.three_letter_code 
_chem_comp.name 
_chem_comp.type 
_chem_comp.number_atoms_all 
_chem_comp.number_atoms_nh 
8D2 8D2 6-__2-fluorophenyl_methoxy_phthalazine-1,4-dione non-polymer 30 21 
data_comp_8D2
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.type_energy 
_chem_comp_atom.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
8D2 C4  C CR16 -0.007 -0.871 0.506  -0.311 
8D2 C14 C CR16 -0.045 -2.229 -1.915 -0.235 
8D2 C5  C CR6  0.122  -0.185 -0.690 -0.465 
8D2 C6  C CH2  0.117  2.033  -0.466 0.434  
8D2 C11 C CR16 -0.026 5.683  -0.111 -0.454 
8D2 C7  C CR6  0.025  3.312  0.192  -0.014 
8D2 C8  C CR16 -0.053 3.590  1.498  0.386  
8D2 C9  C CR16 -0.061 4.884  1.992  0.367  
8D2 C10 C CR16 -0.059 5.927  1.190  -0.048 
8D2 C12 C CR6  0.130  4.388  -0.571 -0.430 
8D2 C13 C CR16 -0.019 -0.859 -1.899 -0.424 
8D2 N1  N N    -0.084 -5.095 0.557  0.271  
8D2 N2  N N    -0.084 -4.458 1.692  0.237  
8D2 C3  C CR6  0.056  -2.256 0.499  -0.119 
8D2 O1  O O    -0.267 -5.039 -1.814 0.156  
8D2 C1  C C    0.284  -4.412 -0.755 0.117  
8D2 C2  C C    0.284  -2.987 1.778  0.043  
8D2 O2  O O    -0.267 -2.405 2.864  0.019  
8D2 O3  O O2   -0.487 1.168  -0.665 -0.696 
8D2 F1  F F    -0.205 4.144  -1.831 -0.851 
8D2 C15 C CR6  0.052  -2.944 -0.726 -0.082 
8D2 H1  H HCR  0.066  -0.315 1.441  -0.341 
8D2 H2  H HCR  0.063  -2.743 -2.875 -0.207 
8D2 H3  H HCH2 0.075  2.266  -1.415 0.914  
8D2 H4  H HCH2 0.075  1.518  0.155  1.166  
8D2 H5  H HCR  0.065  6.500  -0.751 -0.784 
8D2 H6  H HCR  0.062  2.779  2.144  0.719  
8D2 H7  H HCR  0.062  5.076  3.017  0.681  
8D2 H8  H HCR  0.062  6.945  1.576  -0.058 
8D2 H9  H HCR  0.065  -0.344 -2.852 -0.538 
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 
8D2 C4  C5  aromatic 1.387 0.010 
8D2 C4  C3  aromatic 1.395 0.012 
8D2 C4  H1  single   1.089 0.020 
8D2 C14 C13 aromatic 1.384 0.009 
8D2 C14 C15 aromatic 1.395 0.011 
8D2 C14 H2  single   1.089 0.020 
8D2 C5  C13 aromatic 1.386 0.011 
8D2 C5  O3  single   1.371 0.012 
8D2 C6  C7  single   1.505 0.008 
8D2 C6  O3  single   1.435 0.016 
8D2 C6  H3  single   1.089 0.020 
8D2 C6  H4  single   1.089 0.020 
8D2 C11 C10 aromatic 1.385 0.009 
8D2 C11 C12 aromatic 1.374 0.010 
8D2 C11 H5  single   1.089 0.020 
8D2 C7  C8  aromatic 1.392 0.010 
8D2 C7  C12 aromatic 1.380 0.013 
8D2 C8  C9  aromatic 1.385 0.009 
8D2 C8  H6  single   1.089 0.020 
8D2 C9  C10 aromatic 1.381 0.013 
8D2 C9  H7  single   1.089 0.020 
8D2 C10 H8  single   1.089 0.020 
8D2 C12 F1  single   1.351 0.015 
8D2 C13 H9  single   1.089 0.020 
8D2 N1  N2  double   1.304 0.022 
8D2 N1  C1  single   1.488 0.030 
8D2 N2  C2  single   1.488 0.030 
8D2 C3  C2  single   1.478 0.020 
8D2 C3  C15 aromatic 1.404 0.010 
8D2 O1  C1  double   1.232 0.014 
8D2 C1  C15 single   1.478 0.020 
8D2 C2  O2  double   1.232 0.014 
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 
8D2 C5  C4  C3  119.3 1.5 
8D2 C5  C4  H1  119.7 3.0 
8D2 C3  C4  H1  120.3 3.0 
8D2 C13 C14 C15 120.8 1.5 
8D2 C13 C14 H2  119.5 3.0 
8D2 C15 C14 H2  119.8 3.0 
8D2 C4  C5  C13 120.5 1.1 
8D2 C4  C5  O3  119.7 4.7 
8D2 C13 C5  O3  120.0 4.7 
8D2 C7  C6  O3  109.5 2.5 
8D2 C7  C6  H3  109.2 3.0 
8D2 O3  C6  H3  111.0 3.0 
8D2 C7  C6  H4  111.1 3.0 
8D2 O3  C6  H4  108.7 3.0 
8D2 H3  C6  H4  108.0 3.0 
8D2 C10 C11 C12 118.5 0.7 
8D2 C10 C11 H5  120.7 3.0 
8D2 C12 C11 H5  121.0 3.0 
8D2 C6  C7  C8  119.9 2.0 
8D2 C6  C7  C12 120.7 1.7 
8D2 C8  C7  C12 116.4 1.0 
8D2 C7  C8  C9  120.9 1.1 
8D2 C7  C8  H6  119.8 3.0 
8D2 C9  C8  H6  119.3 3.0 
8D2 C8  C9  C10 120.3 0.7 
8D2 C8  C9  H7  119.7 3.0 
8D2 C10 C9  H7  120.1 3.0 
8D2 C11 C10 C9  120.3 0.7 
8D2 C11 C10 H8  119.6 3.0 
8D2 C9  C10 H8  120.2 3.0 
8D2 C11 C12 C7  123.6 0.8 
8D2 C11 C12 F1  118.7 1.3 
8D2 C7  C12 F1  117.9 0.9 
8D2 C14 C13 C5  119.8 0.7 
8D2 C14 C13 H9  118.3 3.0 
8D2 C5  C13 H9  121.9 3.0 
8D2 N2  N1  C1  123.0 3.0 
8D2 N1  N2  C2  122.9 3.0 
8D2 C4  C3  C2  119.9 3.0 
8D2 C4  C3  C15 119.2 1.1 
8D2 C2  C3  C15 120.7 1.1 
8D2 N1  C1  O1  121.7 3.0 
8D2 N1  C1  C15 116.7 3.0 
8D2 O1  C1  C15 121.3 1.6 
8D2 N2  C2  C3  116.6 3.0 
8D2 N2  C2  O2  121.7 3.0 
8D2 C3  C2  O2  121.3 1.6 
8D2 C5  O3  C6  117.2 1.6 
8D2 C14 C15 C3  119.3 0.9 
8D2 C14 C15 C1  120.4 1.0 
8D2 C3  C15 C1  120.7 1.1 
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 
8D2 csd-C12  C12 0.020 
8D2 csd-C12  C11 0.020 
8D2 csd-C12  C7  0.020 
8D2 csd-C12  F1  0.020 
8D2 csd-C15  C15 0.020 
8D2 csd-C15  C14 0.020 
8D2 csd-C15  C3  0.020 
8D2 csd-C15  C1  0.020 
8D2 csd-C5   C5  0.020 
8D2 csd-C5   C4  0.020 
8D2 csd-C5   C13 0.020 
8D2 csd-C5   O3  0.020 
8D2 qm-C1    C1  0.020 
8D2 qm-C1    O1  0.020 
8D2 qm-C1    C15 0.020 
8D2 qm-C1    N1  0.020 
8D2 qm-C10   C10 0.020 
8D2 qm-C10   C11 0.020 
8D2 qm-C10   C9  0.020 
8D2 qm-C10   H8  0.020 
8D2 qm-C11   C11 0.020 
8D2 qm-C11   C10 0.020 
8D2 qm-C11   C12 0.020 
8D2 qm-C11   H5  0.020 
8D2 qm-C13   C13 0.020 
8D2 qm-C13   C14 0.020 
8D2 qm-C13   C5  0.020 
8D2 qm-C13   H9  0.020 
8D2 qm-C14   C14 0.020 
8D2 qm-C14   C13 0.020 
8D2 qm-C14   C15 0.020 
8D2 qm-C14   H2  0.020 
8D2 qm-C2    C2  0.020 
8D2 qm-C2    C3  0.020 
8D2 qm-C2    O2  0.020 
8D2 qm-C2    N2  0.020 
8D2 qm-C3    C3  0.020 
8D2 qm-C3    C4  0.020 
8D2 qm-C3    C2  0.020 
8D2 qm-C3    C15 0.020 
8D2 qm-C4    C4  0.020 
8D2 qm-C4    C5  0.020 
8D2 qm-C4    C3  0.020 
8D2 qm-C4    H1  0.020 
8D2 qm-C8    C8  0.020 
8D2 qm-C8    C7  0.020 
8D2 qm-C8    C9  0.020 
8D2 qm-C8    H6  0.020 
8D2 qm-C9    C9  0.020 
8D2 qm-C9    C8  0.020 
8D2 qm-C9    C10 0.020 
8D2 qm-C9    H7  0.020 
8D2 ring6A-1 C4  0.020 
8D2 ring6A-1 C5  0.020 
8D2 ring6A-1 C13 0.020 
8D2 ring6A-1 C14 0.020 
8D2 ring6A-2 C5  0.020 
8D2 ring6A-2 C13 0.020 
8D2 ring6A-2 C14 0.020 
8D2 ring6A-2 C15 0.020 
8D2 ring6A-3 C13 0.020 
8D2 ring6A-3 C14 0.020 
8D2 ring6A-3 C15 0.020 
8D2 ring6A-3 C3  0.020 
8D2 ring6A-4 C14 0.020 
8D2 ring6A-4 C15 0.020 
8D2 ring6A-4 C3  0.020 
8D2 ring6A-4 C4  0.020 
8D2 ring6A-5 C15 0.020 
8D2 ring6A-5 C3  0.020 
8D2 ring6A-5 C4  0.020 
8D2 ring6A-5 C5  0.020 
8D2 ring6A-6 C3  0.020 
8D2 ring6A-6 C4  0.020 
8D2 ring6A-6 C5  0.020 
8D2 ring6A-6 C13 0.020 
8D2 ring6B-1 C11 0.020 
8D2 ring6B-1 C10 0.020 
8D2 ring6B-1 C9  0.020 
8D2 ring6B-1 C8  0.020 
8D2 ring6B-2 C10 0.020 
8D2 ring6B-2 C9  0.020 
8D2 ring6B-2 C8  0.020 
8D2 ring6B-2 C7  0.020 
8D2 ring6B-3 C9  0.020 
8D2 ring6B-3 C8  0.020 
8D2 ring6B-3 C7  0.020 
8D2 ring6B-3 C12 0.020 
8D2 ring6B-4 C8  0.020 
8D2 ring6B-4 C7  0.020 
8D2 ring6B-4 C12 0.020 
8D2 ring6B-4 C11 0.020 
8D2 ring6B-5 C7  0.020 
8D2 ring6B-5 C12 0.020 
8D2 ring6B-5 C11 0.020 
8D2 ring6B-5 C10 0.020 
8D2 ring6B-6 C12 0.020 
8D2 ring6B-6 C11 0.020 
8D2 ring6B-6 C10 0.020 
8D2 ring6B-6 C9  0.020 
8D2 ring6C-1 N1  0.020 
8D2 ring6C-1 N2  0.020 
8D2 ring6C-1 C2  0.020 
8D2 ring6C-1 C3  0.020 
8D2 ring6C-2 N2  0.020 
8D2 ring6C-2 C2  0.020 
8D2 ring6C-2 C3  0.020 
8D2 ring6C-2 C15 0.020 
8D2 ring6C-3 C2  0.020 
8D2 ring6C-3 C3  0.020 
8D2 ring6C-3 C15 0.020 
8D2 ring6C-3 C1  0.020 
8D2 ring6C-4 C3  0.020 
8D2 ring6C-4 C15 0.020 
8D2 ring6C-4 C1  0.020 
8D2 ring6C-4 N1  0.020 
8D2 ring6C-5 C15 0.020 
8D2 ring6C-5 C1  0.020 
8D2 ring6C-5 N1  0.020 
8D2 ring6C-5 N2  0.020 
8D2 ring6C-6 C1  0.020 
8D2 ring6C-6 N1  0.020 
8D2 ring6C-6 N2  0.020 
8D2 ring6C-6 C2  0.020 
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 
8D2 CONST_ring6A-6 C3  C4  C5  C13 0.0 1000000.0 0  
8D2 CONST_ring6A-5 C5  C4  C3  C15 0.0 1000000.0 0  
8D2 CONST_ring6A-2 C15 C14 C13 C5  0.0 1000000.0 0  
8D2 CONST_ring6A-3 C13 C14 C15 C3  0.0 1000000.0 0  
8D2 CONST_ring6A-1 C4  C5  C13 C14 0.0 1000000.0 0  
8D2 other-001      C4  C5  O3  C6  0.0 1000000.0 10 
8D2 other-002      O3  C6  C7  C8  0.0 1000000.0 10 
8D2 other-003      C7  C6  O3  C5  0.0 1000000.0 10 
8D2 CONST_ring6B-6 C12 C11 C10 C9  0.0 1000000.0 0  
8D2 CONST_ring6B-5 C10 C11 C12 C7  0.0 1000000.0 0  
8D2 CONST_ring6B-3 C12 C7  C8  C9  0.0 1000000.0 0  
8D2 CONST_ring6B-4 C8  C7  C12 C11 0.0 1000000.0 0  
8D2 CONST_ring6B-2 C7  C8  C9  C10 0.0 1000000.0 0  
8D2 CONST_ring6B-1 C8  C9  C10 C11 0.0 1000000.0 0  
8D2 CONST_ring6C-6 C1  N1  N2  C2  0.0 1000000.0 0  
8D2 CONST_ring6C-5 N2  N1  C1  C15 0.0 1000000.0 0  
8D2 CONST_ring6C-1 N1  N2  C2  C3  0.0 1000000.0 0  
8D2 CONST_ring6C-2 C15 C3  C2  N2  0.0 1000000.0 0  
8D2 CONST_ring6C-3 C2  C3  C15 C1  0.0 1000000.0 0  
8D2 CONST_ring6C-4 N1  C1  C15 C3  0.0 1000000.0 0  

# 
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