# 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-8A8))
# Compound InChI FJVMZSOVKUYXNA-UHFFFAOYSA-N
# Compound full name 6-_cyclohexylmethoxy_phthalazine-1,4-dione
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                20
#     bonds to hydrogen set to neutron values    16
#     bonds lengths set by partial QM             2
# Bond Angles
#     angles/sigmas set by mogul                 23
#     non-H angles set by partial QM              7
#     H bond angles set by partial QM            39
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     2
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              6
#     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       12
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          6
#     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 
8A8 8A8 6-_cyclohexylmethoxy_phthalazine-1,4-dione non-polymer 36 20 
data_comp_8A8
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 
8A8 C4  C CR16 -0.007 -0.917 0.687  -0.475 
8A8 C14 C CR16 -0.045 -2.004 -1.836 -0.070 
8A8 C5  C CR6  0.121  -0.125 -0.446 -0.587 
8A8 C6  C CH2  0.092  2.165  -0.779 0.055  
8A8 C11 C CH2  -0.053 5.199  1.540  0.735  
8A8 C7  C CH1  -0.007 3.467  -0.063 -0.216 
8A8 C8  C CH2  -0.047 4.596  -1.054 -0.494 
8A8 C9  C CH2  -0.053 5.936  -0.354 -0.729 
8A8 C10 C CH2  -0.053 6.312  0.545  0.441  
8A8 C12 C CH2  -0.047 3.863  0.830  0.960  
8A8 C13 C CR16 -0.019 -0.664 -1.705 -0.386 
8A8 N1  N N    -0.084 -5.058 0.383  0.492  
8A8 N2  N N    -0.084 -4.548 1.566  0.302  
8A8 C3  C CR6  0.056  -2.273 0.565  -0.157 
8A8 O1  O O    -0.267 -4.765 -1.973 0.570  
8A8 C1  C C    0.284  -4.258 -0.865 0.386  
8A8 C2  C C    0.284  -3.117 1.777  -0.038 
8A8 O2  O O    -0.267 -2.656 2.906  -0.213 
8A8 O3  O O2   -0.492 1.203  -0.314 -0.900 
8A8 C15 C CR6  0.052  -2.823 -0.712 0.048  
8A8 H1  H HCR  0.066  -0.465 1.664  -0.639 
8A8 H2  H HCR  0.063  -2.409 -2.835 0.084  
8A8 H3  H HCH2 0.070  2.290  -1.855 -0.055 
8A8 H4  H HCH2 0.070  1.812  -0.606 1.070  
8A8 H5  H HCH2 0.026  5.448  2.144  1.605  
8A8 H6  H HCH2 0.026  5.107  2.254  -0.083 
8A8 H7  H HCH1 0.033  3.346  0.566  -1.097 
8A8 H8  H HCH2 0.027  4.688  -1.761 0.330  
8A8 H9  H HCH2 0.027  4.354  -1.667 -1.360 
8A8 H10 H HCH2 0.026  6.715  -1.093 -0.906 
8A8 H11 H HCH2 0.026  5.893  0.229  -1.648 
8A8 H12 H HCH2 0.026  7.245  1.067  0.235  
8A8 H13 H HCH2 0.026  6.521  -0.057 1.324  
8A8 H14 H HCH2 0.027  3.914  0.245  1.877  
8A8 H15 H HCH2 0.027  3.082  1.566  1.145  
8A8 H16 H HCR  0.065  -0.067 -2.613 -0.466 
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 
8A8 C4  C5  aromatic 1.387 0.010 
8A8 C4  C3  aromatic 1.395 0.012 
8A8 C4  H1  single   1.089 0.020 
8A8 C14 C13 aromatic 1.384 0.009 
8A8 C14 C15 aromatic 1.395 0.011 
8A8 C14 H2  single   1.089 0.020 
8A8 C5  C13 aromatic 1.386 0.011 
8A8 C5  O3  single   1.371 0.012 
8A8 C6  C7  single   1.511 0.015 
8A8 C6  O3  single   1.433 0.014 
8A8 C6  H3  single   1.089 0.020 
8A8 C6  H4  single   1.089 0.020 
8A8 C11 C10 single   1.517 0.018 
8A8 C11 C12 single   1.526 0.013 
8A8 C11 H5  single   1.089 0.020 
8A8 C11 H6  single   1.089 0.020 
8A8 C7  C8  single   1.525 0.013 
8A8 C7  C12 single   1.525 0.013 
8A8 C7  H7  single   1.089 0.020 
8A8 C8  C9  single   1.526 0.013 
8A8 C8  H8  single   1.089 0.020 
8A8 C8  H9  single   1.089 0.020 
8A8 C9  C10 single   1.517 0.018 
8A8 C9  H10 single   1.089 0.020 
8A8 C9  H11 single   1.089 0.020 
8A8 C10 H12 single   1.089 0.020 
8A8 C10 H13 single   1.089 0.020 
8A8 C12 H14 single   1.089 0.020 
8A8 C12 H15 single   1.089 0.020 
8A8 C13 H16 single   1.089 0.020 
8A8 N1  N2  double   1.304 0.022 
8A8 N1  C1  single   1.488 0.030 
8A8 N2  C2  single   1.488 0.030 
8A8 C3  C2  single   1.478 0.020 
8A8 C3  C15 aromatic 1.404 0.010 
8A8 O1  C1  double   1.232 0.014 
8A8 C1  C15 single   1.478 0.020 
8A8 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 
8A8 C5  C4  C3  119.3 1.5 
8A8 C5  C4  H1  119.7 3.0 
8A8 C3  C4  H1  120.4 3.0 
8A8 C13 C14 C15 120.8 1.5 
8A8 C13 C14 H2  119.4 3.0 
8A8 C15 C14 H2  119.9 3.0 
8A8 C4  C5  C13 120.5 1.1 
8A8 C4  C5  O3  119.7 4.7 
8A8 C13 C5  O3  120.0 4.7 
8A8 C7  C6  O3  107.8 1.5 
8A8 C7  C6  H3  110.6 3.0 
8A8 O3  C6  H3  109.4 3.0 
8A8 C7  C6  H4  111.8 3.0 
8A8 O3  C6  H4  110.7 3.0 
8A8 H3  C6  H4  106.8 3.0 
8A8 C10 C11 C12 111.3 1.0 
8A8 C10 C11 H5  110.5 3.0 
8A8 C12 C11 H5  109.9 3.0 
8A8 C10 C11 H6  110.2 3.0 
8A8 C12 C11 H6  110.0 3.0 
8A8 H5  C11 H6  104.8 3.0 
8A8 C6  C7  C8  111.2 1.8 
8A8 C6  C7  C12 111.2 1.8 
8A8 C8  C7  C12 109.3 1.2 
8A8 C6  C7  H7  108.9 3.0 
8A8 C8  C7  H7  108.1 3.0 
8A8 C12 C7  H7  108.4 3.0 
8A8 C7  C8  C9  112.1 1.2 
8A8 C7  C8  H8  110.3 3.0 
8A8 C9  C8  H8  109.9 3.0 
8A8 C7  C8  H9  110.3 3.0 
8A8 C9  C8  H9  109.3 3.0 
8A8 H8  C8  H9  104.8 3.0 
8A8 C8  C9  C10 111.3 1.0 
8A8 C8  C9  H10 110.0 3.0 
8A8 C10 C9  H10 110.5 3.0 
8A8 C8  C9  H11 110.0 3.0 
8A8 C10 C9  H11 110.1 3.0 
8A8 H10 C9  H11 104.8 3.0 
8A8 C11 C10 C9  110.9 1.0 
8A8 C11 C10 H12 110.5 3.0 
8A8 C9  C10 H12 110.4 3.0 
8A8 C11 C10 H13 110.2 3.0 
8A8 C9  C10 H13 110.1 3.0 
8A8 H12 C10 H13 104.7 3.0 
8A8 C11 C12 C7  112.1 1.2 
8A8 C11 C12 H14 109.5 3.0 
8A8 C7  C12 H14 110.4 3.0 
8A8 C11 C12 H15 109.8 3.0 
8A8 C7  C12 H15 110.0 3.0 
8A8 H14 C12 H15 104.8 3.0 
8A8 C14 C13 C5  119.8 0.7 
8A8 C14 C13 H16 118.0 3.0 
8A8 C5  C13 H16 122.3 3.0 
8A8 N2  N1  C1  123.1 3.0 
8A8 N1  N2  C2  122.9 3.0 
8A8 C4  C3  C2  119.9 3.0 
8A8 C4  C3  C15 119.2 1.1 
8A8 C2  C3  C15 120.7 1.1 
8A8 N1  C1  O1  121.8 3.0 
8A8 N1  C1  C15 116.6 3.0 
8A8 O1  C1  C15 121.3 1.6 
8A8 N2  C2  C3  116.6 3.0 
8A8 N2  C2  O2  121.8 3.0 
8A8 C3  C2  O2  121.3 1.6 
8A8 C5  O3  C6  117.8 1.6 
8A8 C14 C15 C3  119.3 0.9 
8A8 C14 C15 C1  120.4 1.0 
8A8 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 
8A8 csd-C15  C15 0.020 
8A8 csd-C15  C14 0.020 
8A8 csd-C15  C3  0.020 
8A8 csd-C15  C1  0.020 
8A8 csd-C5   C5  0.020 
8A8 csd-C5   C4  0.020 
8A8 csd-C5   C13 0.020 
8A8 csd-C5   O3  0.020 
8A8 qm-C1    C1  0.020 
8A8 qm-C1    O1  0.020 
8A8 qm-C1    C15 0.020 
8A8 qm-C1    N1  0.020 
8A8 qm-C13   C13 0.020 
8A8 qm-C13   C14 0.020 
8A8 qm-C13   C5  0.020 
8A8 qm-C13   H16 0.020 
8A8 qm-C14   C14 0.020 
8A8 qm-C14   C13 0.020 
8A8 qm-C14   C15 0.020 
8A8 qm-C14   H2  0.020 
8A8 qm-C2    C2  0.020 
8A8 qm-C2    C3  0.020 
8A8 qm-C2    O2  0.020 
8A8 qm-C2    N2  0.020 
8A8 qm-C3    C3  0.020 
8A8 qm-C3    C4  0.020 
8A8 qm-C3    C2  0.020 
8A8 qm-C3    C15 0.020 
8A8 qm-C4    C4  0.020 
8A8 qm-C4    C5  0.020 
8A8 qm-C4    C3  0.020 
8A8 qm-C4    H1  0.020 
8A8 ring6A-1 C4  0.020 
8A8 ring6A-1 C5  0.020 
8A8 ring6A-1 C13 0.020 
8A8 ring6A-1 C14 0.020 
8A8 ring6A-2 C5  0.020 
8A8 ring6A-2 C13 0.020 
8A8 ring6A-2 C14 0.020 
8A8 ring6A-2 C15 0.020 
8A8 ring6A-3 C13 0.020 
8A8 ring6A-3 C14 0.020 
8A8 ring6A-3 C15 0.020 
8A8 ring6A-3 C3  0.020 
8A8 ring6A-4 C14 0.020 
8A8 ring6A-4 C15 0.020 
8A8 ring6A-4 C3  0.020 
8A8 ring6A-4 C4  0.020 
8A8 ring6A-5 C15 0.020 
8A8 ring6A-5 C3  0.020 
8A8 ring6A-5 C4  0.020 
8A8 ring6A-5 C5  0.020 
8A8 ring6A-6 C3  0.020 
8A8 ring6A-6 C4  0.020 
8A8 ring6A-6 C5  0.020 
8A8 ring6A-6 C13 0.020 
8A8 ring6B-1 N1  0.020 
8A8 ring6B-1 N2  0.020 
8A8 ring6B-1 C2  0.020 
8A8 ring6B-1 C3  0.020 
8A8 ring6B-2 N2  0.020 
8A8 ring6B-2 C2  0.020 
8A8 ring6B-2 C3  0.020 
8A8 ring6B-2 C15 0.020 
8A8 ring6B-3 C2  0.020 
8A8 ring6B-3 C3  0.020 
8A8 ring6B-3 C15 0.020 
8A8 ring6B-3 C1  0.020 
8A8 ring6B-4 C3  0.020 
8A8 ring6B-4 C15 0.020 
8A8 ring6B-4 C1  0.020 
8A8 ring6B-4 N1  0.020 
8A8 ring6B-5 C15 0.020 
8A8 ring6B-5 C1  0.020 
8A8 ring6B-5 N1  0.020 
8A8 ring6B-5 N2  0.020 
8A8 ring6B-6 C1  0.020 
8A8 ring6B-6 N1  0.020 
8A8 ring6B-6 N2  0.020 
8A8 ring6B-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 
8A8 CONST_ring6A-6 C3  C4  C5  C13 0.0   1000000.0 0  
8A8 CONST_ring6A-5 C5  C4  C3  C15 0.0   1000000.0 0  
8A8 CONST_ring6A-2 C15 C14 C13 C5  0.0   1000000.0 0  
8A8 CONST_ring6A-3 C13 C14 C15 C3  0.0   1000000.0 0  
8A8 CONST_ring6A-1 C4  C5  C13 C14 0.0   1000000.0 0  
8A8 other-001      C4  C5  O3  C6  0.0   1000000.0 10 
8A8 other-002      O3  C6  C7  C8  0.0   1000000.0 10 
8A8 other-003      C7  C6  O3  C5  0.0   1000000.0 10 
8A8 qm-sp3sp3-01   C12 C11 C10 C9  180.0 15.0      3  
8A8 qm-sp3sp3-02   C10 C11 C12 C7  180.0 15.0      3  
8A8 qm-sp3sp3-03   C6  C7  C8  C9  180.0 15.0      3  
8A8 qm-sp3sp3-04   C6  C7  C12 C11 180.0 15.0      3  
8A8 qm-sp3sp3-05   C7  C8  C9  C10 180.0 15.0      3  
8A8 qm-sp3sp3-06   C8  C9  C10 C11 180.0 15.0      3  
8A8 CONST_ring6B-6 C1  N1  N2  C2  0.0   1000000.0 0  
8A8 CONST_ring6B-5 N2  N1  C1  C15 0.0   1000000.0 0  
8A8 CONST_ring6B-1 N1  N2  C2  C3  0.0   1000000.0 0  
8A8 CONST_ring6B-2 C15 C3  C2  N2  0.0   1000000.0 0  
8A8 CONST_ring6B-3 C2  C3  C15 C1  0.0   1000000.0 0  
8A8 CONST_ring6B-4 N1  C1  C15 C3  0.0   1000000.0 0  

# 
# 
