O0Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAS | NAV | sing | 1.34Å | 1.34Å | Aromatic |
CAS | CAT | doub | 1.35Å | 1.33Å | Aromatic |
NAV | NAW | doub | 1.29Å | 1.27Å | Aromatic |
CAT | NAU | sing | 1.35Å | 1.33Å | Aromatic |
NAW | NAU | sing | 1.29Å | 1.23Å | Aromatic |
NAU | CAX | sing | 1.46Å | 1.46Å | |
CAX | CAZ | sing | 1.53Å | 1.55Å | |
CBG | CBF | sing | 1.53Å | 1.53Å | |
CBG | CBD | sing | 1.53Å | 1.52Å | |
CBG | CBJ | sing | 1.53Å | 1.56Å | |
OBC | CBB | doub | 1.21Å | 1.23Å | |
CBF | CBE | sing | 1.53Å | 1.53Å | |
CBF | CBH | sing | 1.53Å | 1.53Å | |
CBB | NBA | sing | 1.35Å | 1.34Å | |
CBB | CBD | sing | 1.51Å | 1.56Å | |
NBA | CAZ | sing | 1.47Å | 1.45Å | |
CBD | CBE | sing | 1.53Å | 1.53Å | |
CBD | CBK | sing | 1.53Å | 1.50Å | |
CBE | CBI | sing | 1.53Å | 1.53Å | |
CBJ | CBH | sing | 1.53Å | 1.52Å | |
CBJ | CBK | sing | 1.53Å | 1.55Å | |
CBH | CBI | sing | 1.53Å | 1.52Å | |
CBK | CBI | sing | 1.53Å | 1.54Å | |
CAS | H1 | sing | 1.08Å | 1.08Å | |
CAT | H2 | sing | 1.08Å | 1.08Å | |
CAX | H3 | sing | 1.09Å | 1.10Å | |
CAX | H4 | sing | 1.09Å | 1.10Å | |
CAZ | H5 | sing | 1.09Å | 1.10Å | |
CAZ | H6 | sing | 1.09Å | 1.10Å | |
CBE | H7 | sing | 1.09Å | 1.10Å | |
CBF | H8 | sing | 1.09Å | 1.10Å | |
CBG | H9 | sing | 1.09Å | 1.10Å | |
CBH | H10 | sing | 1.09Å | 1.10Å | |
CBI | H11 | sing | 1.09Å | 1.10Å | |
CBJ | H12 | sing | 1.09Å | 1.10Å | |
CBK | H13 | sing | 1.09Å | 1.10Å | |
NBA | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAV | CAS | CAT | 105.1° | 106.5° |
CAS | NAV | NAW | 108.6° | 108.9° |
NAV | CAS | H1 | 127.4° | 126.8° |
CAS | CAT | NAU | 106.4° | 106.2° |
CAT | CAS | H1 | 127.4° | 126.8° |
CAS | CAT | H2 | 126.8° | 127.0° |
NAV | NAW | NAU | 110.4° | 110.2° |
CAT | NAU | NAW | 109.4° | 108.2° |
CAT | NAU | CAX | 123.8° | 125.9° |
NAU | CAT | H2 | 126.8° | 126.9° |
NAW | NAU | CAX | 126.7° | 125.9° |
NAU | CAX | CAZ | 110.7° | 109.5° |
NAU | CAX | H3 | 109.2° | 109.5° |
NAU | CAX | H4 | 109.1° | 109.4° |
CAX | CAZ | NBA | 101.2° | 109.5° |
CAZ | CAX | H3 | 109.1° | 109.5° |
CAZ | CAX | H4 | 109.2° | 109.4° |
CAX | CAZ | H5 | 111.5° | 109.5° |
CAX | CAZ | H6 | 111.5° | 109.5° |
CBF | CBG | CBD | 88.5° | 90.0° |
CBF | CBG | CBJ | 89.1° | 90.0° |
CBG | CBF | CBE | 91.1° | 90.0° |
CBG | CBF | CBH | 90.4° | 90.2° |
CBG | CBF | H8 | 124.7° | 125.2° |
CBF | CBG | H9 | 126.8° | 125.2° |
CBD | CBG | CBJ | 85.6° | 89.8° |
CBG | CBD | CBB | 122.1° | 125.2° |
CBG | CBD | CBE | 91.9° | 90.0° |
CBG | CBD | CBK | 96.0° | 90.2° |
CBD | CBG | H9 | 127.4° | 125.4° |
CBG | CBJ | CBH | 89.8° | 90.0° |
CBG | CBJ | CBK | 92.2° | 90.2° |
CBJ | CBG | H9 | 126.3° | 125.4° |
CBG | CBJ | H12 | 124.2° | 125.2° |
OBC | CBB | NBA | 119.9° | 120.0° |
OBC | CBB | CBD | 118.8° | 120.0° |
CBE | CBF | CBH | 90.3° | 90.0° |
CBF | CBE | CBD | 88.3° | 90.0° |
CBF | CBE | CBI | 89.6° | 90.0° |
CBF | CBE | H7 | 126.4° | 125.4° |
CBE | CBF | H8 | 124.9° | 125.2° |
CBF | CBH | CBJ | 90.7° | 89.8° |
CBF | CBH | CBI | 90.0° | 90.0° |
CBH | CBF | H8 | 124.9° | 125.2° |
CBF | CBH | H10 | 125.1° | 125.3° |
NBA | CBB | CBD | 121.3° | 120.0° |
CBB | NBA | CAZ | 129.2° | 120.0° |
CBB | NBA | H14 | 115.4° | 120.0° |
CBB | CBD | CBE | 113.6° | 125.2° |
CBB | CBD | CBK | 130.7° | 125.2° |
NBA | CAZ | H5 | 111.5° | 109.5° |
NBA | CAZ | H6 | 111.5° | 109.5° |
CAZ | NBA | H14 | 115.4° | 120.0° |
CBE | CBD | CBK | 93.1° | 90.0° |
CBD | CBE | CBI | 87.4° | 90.0° |
CBD | CBE | H7 | 126.4° | 125.2° |
CBD | CBK | CBJ | 86.2° | 89.8° |
CBD | CBK | CBI | 88.0° | 90.0° |
CBD | CBK | H13 | 128.0° | 125.2° |
CBE | CBI | CBH | 90.2° | 90.0° |
CBE | CBI | CBK | 91.3° | 90.0° |
CBI | CBE | H7 | 126.3° | 125.2° |
CBE | CBI | H11 | 124.6° | 125.2° |
CBH | CBJ | CBK | 91.2° | 89.9° |
CBJ | CBH | CBI | 89.6° | 90.0° |
CBJ | CBH | H10 | 125.3° | 125.5° |
CBH | CBJ | H12 | 125.1° | 125.2° |
CBJ | CBK | CBI | 87.7° | 90.2° |
CBK | CBJ | H12 | 124.2° | 125.3° |
CBJ | CBK | H13 | 126.5° | 125.4° |
CBH | CBI | CBK | 91.5° | 90.0° |
CBI | CBH | H10 | 125.2° | 125.2° |
CBH | CBI | H11 | 124.7° | 125.2° |
CBK | CBI | H11 | 124.3° | 125.4° |
CBI | CBK | H13 | 126.9° | 125.2° |
H3 | CAX | H4 | 109.5° | 109.5° |
H5 | CAZ | H6 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAV | CAS | CAT | H1 | 180.0° | 179.7° |
NAV | CAS | CAT | NAU | 0.3° | 0.0° |
CAS | NAV | NAW | NAU | 0.0° | 0.0° |
NAV | CAS | CAT | H2 | 179.7° | 180.0° |
CAT | CAS | NAV | NAW | 0.2° | 0.0° |
CAS | CAT | NAU | H2 | 180.0° | 179.9° |
CAS | CAT | NAU | NAW | 0.4° | 0.1° |
CAS | CAT | NAU | CAX | 178.6° | 179.9° |
NAV | NAW | NAU | CAT | 0.2° | 0.1° |
NAV | NAW | NAU | CAX | 178.4° | 179.9° |
NAW | NAV | CAS | H1 | 179.8° | 179.7° |
CAT | NAU | NAW | CAX | 178.1° | 179.9° |
CAT | NAU | CAX | CAZ | 62.6° | 125.0° |
NAU | CAT | CAS | H1 | 179.7° | 179.7° |
CAT | NAU | CAX | H3 | 57.6° | 4.9° |
CAT | NAU | CAX | H4 | 177.2° | 115.1° |
NAW | NAU | CAX | CAZ | 115.3° | 54.9° |
NAW | NAU | CAT | H2 | 179.7° | 180.0° |
NAW | NAU | CAX | H3 | 124.5° | 174.9° |
NAW | NAU | CAX | H4 | 4.9° | 65.0° |
NAU | CAX | CAZ | H3 | 120.2° | 120.1° |
NAU | CAX | CAZ | H4 | 120.2° | 119.9° |
NAU | CAX | CAZ | NBA | 145.5° | 180.0° |
CAX | NAU | CAT | H2 | 1.5° | 0.1° |
NAU | CAX | H3 | H4 | 119.4° | 120.0° |
NAU | CAX | CAZ | H5 | 95.9° | 60.0° |
NAU | CAX | CAZ | H6 | 26.8° | 59.9° |
CAX | CAZ | NBA | CBB | 118.5° | 180.0° |
CAX | CAZ | NBA | H5 | 118.7° | 120.0° |
CAX | CAZ | NBA | H6 | 118.7° | 120.0° |
CAZ | CAX | H3 | H4 | 119.4° | 120.0° |
CAX | CAZ | H5 | H6 | 123.8° | 120.0° |
CAX | CAZ | NBA | H14 | 61.5° | 0.0° |
CBF | CBG | CBD | CBJ | 89.2° | 90.0° |
CBF | CBG | CBD | H9 | 137.3° | 135.0° |
CBF | CBG | CBJ | H9 | 137.1° | 135.0° |
CBG | CBF | CBE | CBH | 90.4° | 90.2° |
CBG | CBF | CBE | H8 | 135.1° | 134.9° |
CBG | CBF | CBH | H8 | 134.4° | 135.1° |
CBF | CBG | CBD | CBB | 122.7° | 135.1° |
CBF | CBG | CBD | CBE | 3.1° | 0.2° |
CBF | CBG | CBD | CBK | 90.3° | 89.8° |
CBG | CBF | CBE | CBI | 90.5° | 90.2° |
CBF | CBG | CBJ | CBH | 1.6° | 0.0° |
CBF | CBG | CBJ | CBK | 89.6° | 89.8° |
CBG | CBF | CBH | CBI | 91.2° | 90.0° |
CBG | CBF | CBE | H7 | 132.7° | 134.8° |
CBG | CBF | CBH | H10 | 134.1° | 135.1° |
CBF | CBG | CBJ | H12 | 135.4° | 134.9° |
CBD | CBG | CBJ | H9 | 134.3° | 135.0° |
CBG | CBD | CBB | OBC | 91.7° | 119.9° |
CBD | CBG | CBF | CBH | 87.2° | 89.9° |
CBG | CBD | CBB | NBA | 89.1° | 60.1° |
CBG | CBD | CBB | CBE | 108.5° | 119.9° |
CBG | CBD | CBB | CBK | 134.6° | 120.2° |
CBG | CBD | CBE | CBK | 96.1° | 90.2° |
CBG | CBD | CBE | CBI | 92.8° | 90.2° |
CBD | CBG | CBJ | CBH | 90.2° | 90.0° |
CBD | CBG | CBJ | CBK | 1.0° | 0.2° |
CBG | CBD | CBK | CBI | 88.9° | 90.0° |
CBG | CBD | CBE | H7 | 132.6° | 135.0° |
CBD | CBG | CBF | H8 | 138.3° | 135.0° |
CBD | CBG | CBJ | H12 | 136.0° | 135.1° |
CBG | CBD | CBK | H13 | 133.8° | 135.1° |
CBJ | CBG | CBF | CBE | 88.7° | 90.0° |
CBJ | CBG | CBD | CBB | 148.1° | 134.9° |
CBJ | CBG | CBD | CBE | 92.3° | 90.2° |
CBG | CBJ | CBH | CBK | 92.2° | 90.2° |
CBG | CBJ | CBH | H12 | 133.2° | 134.9° |
CBG | CBJ | CBK | H12 | 135.0° | 135.2° |
CBG | CBJ | CBH | CBI | 91.5° | 90.0° |
CBG | CBJ | CBK | CBI | 89.1° | 89.8° |
CBJ | CBG | CBF | H8 | 136.1° | 135.1° |
CBG | CBJ | CBH | H10 | 133.9° | 135.0° |
CBG | CBJ | CBK | H13 | 134.9° | 135.0° |
OBC | CBB | NBA | CBD | 179.2° | 179.9° |
OBC | CBB | NBA | CAZ | 175.0° | 0.0° |
OBC | CBB | CBD | CBE | 16.8° | 0.0° |
OBC | CBB | CBD | CBK | 133.8° | 119.9° |
OBC | CBB | NBA | H14 | 5.0° | 180.0° |
CBE | CBF | CBH | H8 | 134.5° | 134.9° |
CBF | CBE | CBD | CBB | 129.6° | 135.1° |
CBF | CBE | CBD | CBI | 89.7° | 90.0° |
CBF | CBE | CBD | H7 | 135.7° | 135.1° |
CBF | CBE | CBD | CBK | 93.0° | 90.0° |
CBF | CBE | CBI | H7 | 136.9° | 135.1° |
CBE | CBF | CBH | CBJ | 89.5° | 90.0° |
CBE | CBF | CBH | CBI | 0.1° | 0.0° |
CBF | CBE | CBI | CBK | 91.6° | 90.0° |
CBE | CBF | CBG | H9 | 134.6° | 134.9° |
CBE | CBF | CBH | H10 | 134.8° | 134.9° |
CBF | CBE | CBI | H11 | 133.9° | 134.9° |
CBH | CBF | CBE | CBD | 87.3° | 90.0° |
CBF | CBH | CBJ | CBI | 89.9° | 90.0° |
CBF | CBH | CBJ | H10 | 135.5° | 135.0° |
CBF | CBH | CBJ | CBK | 90.7° | 90.2° |
CBF | CBH | CBI | H10 | 134.7° | 134.9° |
CBF | CBH | CBI | CBK | 91.4° | 90.0° |
CBH | CBF | CBE | H7 | 136.9° | 135.0° |
CBH | CBF | CBG | H9 | 135.1° | 135.1° |
CBF | CBH | CBI | H11 | 133.7° | 134.9° |
CBF | CBH | CBJ | H12 | 134.7° | 134.9° |
CBB | NBA | CAZ | H14 | 180.0° | 180.0° |
NBA | CBB | CBD | CBE | 162.4° | 180.0° |
NBA | CBB | CBD | CBK | 45.4° | 60.1° |
CBB | NBA | CAZ | H5 | 122.8° | 60.0° |
CBB | NBA | CAZ | H6 | 0.1° | 60.0° |
CBD | CBB | NBA | CAZ | 5.8° | 180.0° |
CBB | CBD | CBE | CBK | 137.4° | 134.9° |
CBB | CBD | CBE | CBI | 140.7° | 134.9° |
CBB | CBD | CBK | CBJ | 143.7° | 134.9° |
CBB | CBD | CBK | CBI | 128.5° | 134.9° |
CBB | CBD | CBE | H7 | 6.1° | 0.0° |
CBB | CBD | CBG | H9 | 14.6° | 0.1° |
CBB | CBD | CBK | H13 | 8.9° | 0.0° |
CBD | CBB | NBA | H14 | 174.2° | 0.1° |
NBA | CAZ | CAX | H3 | 25.3° | 60.0° |
NBA | CAZ | CAX | H4 | 94.3° | 60.0° |
NBA | CAZ | H5 | H6 | 123.8° | 120.0° |
CBD | CBE | CBI | H7 | 134.7° | 134.9° |
CBE | CBD | CBK | CBJ | 91.2° | 90.2° |
CBD | CBE | CBI | CBH | 88.3° | 90.0° |
CBE | CBD | CBK | CBI | 3.3° | 0.0° |
CBD | CBE | CBF | H8 | 138.2° | 135.1° |
CBE | CBD | CBG | H9 | 134.2° | 134.8° |
CBD | CBE | CBI | H11 | 137.8° | 135.1° |
CBE | CBD | CBK | H13 | 134.0° | 134.9° |
CBD | CBK | CBJ | CBH | 88.8° | 90.2° |
CBD | CBK | CBJ | CBI | 88.1° | 90.0° |
CBD | CBK | CBJ | H13 | 135.9° | 134.8° |
CBD | CBK | CBI | CBH | 86.9° | 90.0° |
CBD | CBK | CBI | H13 | 138.1° | 134.9° |
CBK | CBD | CBE | H7 | 131.3° | 134.9° |
CBK | CBD | CBG | H9 | 132.4° | 135.2° |
CBD | CBK | CBI | H11 | 138.0° | 135.0° |
CBD | CBK | CBJ | H12 | 136.0° | 135.0° |
CBE | CBI | CBH | CBJ | 90.6° | 89.8° |
CBE | CBI | CBK | CBJ | 89.5° | 89.8° |
CBE | CBI | CBH | CBK | 91.3° | 90.0° |
CBE | CBI | CBH | H11 | 133.8° | 134.9° |
CBE | CBI | CBK | H11 | 134.7° | 135.0° |
CBI | CBE | CBF | H8 | 134.4° | 134.9° |
CBE | CBI | CBH | H10 | 134.8° | 134.9° |
CBE | CBI | CBK | H13 | 134.8° | 134.9° |
CBH | CBJ | CBK | H12 | 135.2° | 134.8° |
CBJ | CBH | CBI | H10 | 134.6° | 135.3° |
CBH | CBJ | CBK | CBI | 0.7° | 0.2° |
CBJ | CBH | CBF | H8 | 136.0° | 135.1° |
CBH | CBJ | CBG | H9 | 135.5° | 134.9° |
CBJ | CBH | CBI | H11 | 135.5° | 135.3° |
CBH | CBJ | CBK | H13 | 135.2° | 135.0° |
CBJ | CBK | CBI | H13 | 135.7° | 135.3° |
CBK | CBJ | CBG | H9 | 133.3° | 135.2° |
CBK | CBJ | CBH | H10 | 133.8° | 134.8° |
CBJ | CBK | CBI | H11 | 135.8° | 135.2° |
CBH | CBI | CBK | H11 | 135.1° | 135.0° |
CBH | CBI | CBE | H7 | 137.0° | 135.1° |
CBI | CBH | CBF | H8 | 134.4° | 134.9° |
CBI | CBH | CBJ | H12 | 135.3° | 135.1° |
CBH | CBI | CBK | H13 | 135.0° | 135.1° |
CBK | CBI | CBE | H7 | 131.5° | 134.9° |
CBK | CBI | CBH | H10 | 133.9° | 135.1° |
CBI | CBK | CBJ | H12 | 135.9° | 135.0° |
H1 | CAS | CAT | H2 | 0.3° | 0.3° |
H3 | CAX | CAZ | H5 | 143.9° | 60.1° |
H3 | CAX | CAZ | H6 | 93.4° | 180.0° |
H4 | CAX | CAZ | H5 | 24.3° | 179.9° |
H4 | CAX | CAZ | H6 | 147.0° | 60.0° |
H5 | CAZ | NBA | H14 | 57.2° | 120.0° |
H6 | CAZ | NBA | H14 | 179.8° | 120.0° |
H7 | CBE | CBF | H8 | 2.4° | 0.1° |
H7 | CBE | CBI | H11 | 3.0° | 0.2° |
H8 | CBF | CBG | H9 | 0.6° | 0.0° |
H8 | CBF | CBH | H10 | 0.3° | 0.0° |
H9 | CBG | CBJ | H12 | 1.7° | 0.1° |
H10 | CBH | CBI | H11 | 0.9° | 0.1° |
H10 | CBH | CBJ | H12 | 0.8° | 0.0° |
H11 | CBI | CBK | H13 | 0.1° | 0.1° |
H12 | CBJ | CBK | H13 | 0.0° | 0.2° |