ONJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C09 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.26Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.55Å | |
| C08 | N01 | sing | 1.47Å | 1.34Å | |
| O01 | C07 | doub | 1.22Å | 1.18Å | |
| C09 | C10 | doub | 1.38Å | 1.56Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.29Å | Aromatic |
| N01 | C07 | sing | 1.35Å | 1.44Å | |
| N01 | C11 | sing | 1.47Å | 1.33Å | |
| C07 | C01 | sing | 1.48Å | 1.53Å | |
| C22 | C19 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C15 | sing | 1.39Å | 1.64Å | Aromatic |
| C23 | C18 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | S01 | sing | 1.76Å | 1.80Å | |
| C05 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.82Å | |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | O02 | sing | 1.36Å | 1.38Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| O02 | H10 | sing | 0.97Å | 0.95Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C12 | C13 | 124.6° | 120.1° |
| C12 | C09 | C08 | 145.5° | 131.2° |
| C12 | C09 | C10 | 114.6° | 119.9° |
| C09 | C12 | H6 | 117.7° | 119.9° |
| C12 | C13 | C14 | 126.0° | 119.9° |
| C13 | C12 | H6 | 117.7° | 119.9° |
| C12 | C13 | H7 | 117.0° | 120.0° |
| C09 | C08 | N01 | 116.3° | 107.7° |
| C08 | C09 | C10 | 99.9° | 108.8° |
| C09 | C08 | H4 | 107.7° | 109.8° |
| C09 | C08 | H20 | 107.7° | 109.8° |
| C08 | N01 | C07 | 129.0° | 126.6° |
| C08 | N01 | C11 | 103.9° | 106.9° |
| N01 | C08 | H4 | 107.7° | 109.8° |
| N01 | C08 | H20 | 107.7° | 109.8° |
| O01 | C07 | N01 | 120.1° | 120.0° |
| O01 | C07 | C01 | 124.8° | 120.0° |
| C09 | C10 | C11 | 99.9° | 108.9° |
| C09 | C10 | C15 | 115.0° | 119.9° |
| C13 | C14 | C15 | 126.6° | 120.0° |
| C14 | C13 | H7 | 117.0° | 120.0° |
| C13 | C14 | H8 | 116.7° | 120.0° |
| C07 | N01 | C11 | 127.0° | 126.5° |
| N01 | C07 | C01 | 115.1° | 120.0° |
| N01 | C11 | C10 | 116.8° | 107.7° |
| N01 | C11 | H5 | 107.6° | 109.8° |
| N01 | C11 | H21 | 107.6° | 109.9° |
| C07 | C01 | C06 | 120.0° | 120.1° |
| C07 | C01 | C02 | 118.7° | 120.0° |
| C22 | C19 | C18 | 118.5° | 119.9° |
| C22 | C19 | C20 | 120.0° | 119.9° |
| C19 | C22 | H14 | 109.5° | 109.5° |
| C19 | C22 | H15 | 109.4° | 109.5° |
| C19 | C22 | H16 | 109.5° | 109.5° |
| C14 | C15 | C10 | 113.1° | 120.1° |
| C15 | C14 | H8 | 116.7° | 120.0° |
| C14 | C15 | H9 | 123.4° | 120.0° |
| C11 | C10 | C15 | 145.1° | 131.2° |
| C10 | C11 | H5 | 107.6° | 109.9° |
| C10 | C11 | H21 | 107.6° | 109.7° |
| C10 | C15 | H9 | 123.4° | 119.9° |
| C23 | C18 | C19 | 119.4° | 120.0° |
| C23 | C18 | C17 | 120.5° | 119.9° |
| C18 | C23 | H17 | 109.5° | 109.4° |
| C18 | C23 | H18 | 109.5° | 109.5° |
| C18 | C23 | H19 | 109.5° | 109.5° |
| C18 | C19 | C20 | 121.5° | 120.2° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | H12 | 120.5° | 119.9° |
| C06 | C01 | C02 | 121.3° | 119.9° |
| C01 | C06 | C05 | 117.2° | 119.9° |
| C01 | C06 | H3 | 121.4° | 120.1° |
| C01 | C02 | C03 | 120.6° | 120.0° |
| C01 | C02 | H1 | 119.7° | 120.0° |
| C18 | C17 | C16 | 117.8° | 119.9° |
| C18 | C17 | H11 | 121.1° | 120.0° |
| C20 | C21 | C16 | 118.5° | 120.0° |
| C21 | C20 | H12 | 120.5° | 120.0° |
| C20 | C21 | H13 | 120.8° | 120.0° |
| C06 | C05 | C04 | 122.1° | 119.9° |
| C06 | C05 | S01 | 122.2° | 120.1° |
| C05 | C06 | H3 | 121.4° | 120.0° |
| C02 | C03 | C04 | 117.8° | 120.2° |
| C03 | C02 | H1 | 119.7° | 120.0° |
| C02 | C03 | H2 | 121.1° | 119.9° |
| C17 | C16 | C21 | 123.1° | 119.8° |
| C17 | C16 | S01 | 117.1° | 120.1° |
| C16 | C17 | H11 | 121.1° | 120.0° |
| C21 | C16 | S01 | 119.7° | 120.1° |
| C16 | C21 | H13 | 120.8° | 120.0° |
| C16 | S01 | C05 | 110.5° | 103.0° |
| C04 | C05 | S01 | 115.6° | 120.0° |
| C05 | C04 | C03 | 121.0° | 120.1° |
| C05 | C04 | O02 | 117.1° | 119.9° |
| C03 | C04 | O02 | 121.9° | 120.0° |
| C04 | C03 | H2 | 121.1° | 119.9° |
| C04 | O02 | H10 | 109.5° | 114.0° |
| H4 | C08 | H20 | 109.5° | 109.9° |
| H5 | C11 | H21 | 109.5° | 109.9° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H16 | 109.4° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H19 | 109.4° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C12 | C13 | H6 | 180.0° | 179.9° |
| C12 | C09 | C08 | C10 | 178.8° | 180.0° |
| C12 | C09 | C08 | N01 | 170.6° | 180.0° |
| C09 | C12 | C13 | C14 | 1.0° | 0.1° |
| C12 | C09 | C10 | C11 | 178.8° | 179.8° |
| C12 | C09 | C10 | C15 | 0.1° | 0.0° |
| C12 | C09 | C08 | H4 | 49.6° | 60.5° |
| C09 | C12 | C13 | H7 | 179.0° | 180.0° |
| C12 | C09 | C08 | H20 | 68.4° | 60.4° |
| C13 | C12 | C09 | C08 | 179.5° | 180.0° |
| C13 | C12 | C09 | C10 | 0.8° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H8 | 179.7° | 180.0° |
| C09 | C08 | N01 | H4 | 121.0° | 119.5° |
| C09 | C08 | N01 | H20 | 121.0° | 119.5° |
| C09 | C08 | N01 | C07 | 161.0° | 180.0° |
| C09 | C08 | N01 | C11 | 17.8° | 0.2° |
| C08 | C09 | C10 | C11 | 0.4° | 0.2° |
| C08 | C09 | C10 | C15 | 179.3° | 180.0° |
| C09 | C08 | H4 | H20 | 116.9° | 120.9° |
| C08 | C09 | C12 | H6 | 0.5° | 0.1° |
| C08 | N01 | C07 | O01 | 0.1° | 174.4° |
| N01 | C08 | C09 | C10 | 10.7° | 0.0° |
| C08 | N01 | C07 | C11 | 178.5° | 179.7° |
| C08 | N01 | C07 | C01 | 179.1° | 5.5° |
| C08 | N01 | C11 | C10 | 18.2° | 0.3° |
| N01 | C08 | H4 | H20 | 116.9° | 120.9° |
| C08 | N01 | C11 | H5 | 139.3° | 119.3° |
| C08 | N01 | C11 | H21 | 102.8° | 119.7° |
| O01 | C07 | N01 | C01 | 179.0° | 180.0° |
| O01 | C07 | N01 | C11 | 178.4° | 5.3° |
| O01 | C07 | C01 | C06 | 102.3° | 7.6° |
| O01 | C07 | C01 | C02 | 79.8° | 172.7° |
| C09 | C10 | C11 | N01 | 11.7° | 0.3° |
| C09 | C10 | C15 | C14 | 0.5° | 0.0° |
| C09 | C10 | C11 | C15 | 178.2° | 179.8° |
| C10 | C09 | C08 | H4 | 131.7° | 119.5° |
| C09 | C10 | C11 | H5 | 132.7° | 119.2° |
| C10 | C09 | C12 | H6 | 179.2° | 180.0° |
| C09 | C10 | C15 | H9 | 179.5° | 180.0° |
| C10 | C09 | C08 | H20 | 110.3° | 119.5° |
| C09 | C10 | C11 | H21 | 109.4° | 119.9° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.5° | 0.1° |
| C14 | C13 | C12 | H6 | 179.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.5° | 180.0° |
| C07 | N01 | C11 | C10 | 160.6° | 179.9° |
| N01 | C07 | C01 | C06 | 78.7° | 172.5° |
| N01 | C07 | C01 | C02 | 99.2° | 7.3° |
| C07 | N01 | C08 | H4 | 40.0° | 60.5° |
| C07 | N01 | C11 | H5 | 39.5° | 60.4° |
| C07 | N01 | C08 | H20 | 78.0° | 60.5° |
| C07 | N01 | C11 | H21 | 78.4° | 60.5° |
| C11 | N01 | C07 | C01 | 0.6° | 174.7° |
| N01 | C11 | C10 | H5 | 121.1° | 119.6° |
| N01 | C11 | C10 | H21 | 121.1° | 119.5° |
| N01 | C11 | C10 | C15 | 170.1° | 179.9° |
| C11 | N01 | C08 | H4 | 138.8° | 119.8° |
| N01 | C11 | H5 | H21 | 116.7° | 120.9° |
| C11 | N01 | C08 | H20 | 103.2° | 119.3° |
| C07 | C01 | C06 | C02 | 177.9° | 179.8° |
| C07 | C01 | C06 | C05 | 179.7° | 179.8° |
| C07 | C01 | C02 | C03 | 179.5° | 179.7° |
| C07 | C01 | C02 | H1 | 0.5° | 0.2° |
| C07 | C01 | C06 | H3 | 0.3° | 0.2° |
| C22 | C19 | C18 | C23 | 0.2° | 0.1° |
| C22 | C19 | C18 | C20 | 179.9° | 180.0° |
| C22 | C19 | C18 | C17 | 180.0° | 180.0° |
| C22 | C19 | C20 | C21 | 180.0° | 179.7° |
| C22 | C19 | C20 | H12 | 0.0° | 0.1° |
| C19 | C22 | H14 | H15 | 120.0° | 120.0° |
| C19 | C22 | H14 | H16 | 120.0° | 120.0° |
| C19 | C22 | H15 | H16 | 120.0° | 120.0° |
| C14 | C15 | C10 | C11 | 178.6° | 179.7° |
| C14 | C15 | C10 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 179.7° | 180.0° |
| C10 | C11 | H5 | H21 | 116.7° | 120.7° |
| C11 | C10 | C15 | H9 | 1.4° | 0.2° |
| C15 | C10 | C11 | H5 | 49.0° | 60.5° |
| C10 | C15 | C14 | H8 | 179.5° | 180.0° |
| C15 | C10 | C11 | H21 | 68.8° | 60.3° |
| C23 | C18 | C19 | C17 | 179.8° | 179.9° |
| C23 | C18 | C19 | C20 | 179.9° | 179.9° |
| C23 | C18 | C17 | C16 | 179.9° | 179.9° |
| C23 | C18 | C17 | H11 | 0.1° | 0.0° |
| C18 | C23 | H17 | H18 | 120.0° | 120.0° |
| C18 | C23 | H17 | H19 | 120.0° | 120.0° |
| C18 | C23 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H11 | 179.9° | 179.9° |
| C18 | C19 | C20 | H12 | 179.9° | 180.0° |
| C18 | C19 | C22 | H14 | 90.0° | 90.0° |
| C18 | C19 | C22 | H15 | 150.0° | 150.0° |
| C18 | C19 | C22 | H16 | 30.0° | 30.1° |
| C19 | C18 | C23 | H17 | 89.9° | 90.1° |
| C19 | C18 | C23 | H18 | 150.1° | 29.9° |
| C19 | C18 | C23 | H19 | 30.1° | 149.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | H12 | 180.0° | 179.8° |
| C19 | C20 | C21 | C16 | 0.0° | 0.6° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C22 | H14 | 90.0° | 90.0° |
| C20 | C19 | C22 | H15 | 30.1° | 30.0° |
| C20 | C19 | C22 | H16 | 150.1° | 150.0° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 1.6° | 0.0° |
| C01 | C06 | C05 | C04 | 1.5° | 0.0° |
| C01 | C06 | C05 | S01 | 179.1° | 180.0° |
| C06 | C01 | C02 | H1 | 178.4° | 180.0° |
| C02 | C01 | C06 | C05 | 1.8° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C01 | C02 | C03 | H2 | 179.1° | 180.0° |
| C02 | C01 | C06 | H3 | 178.2° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.3° |
| C18 | C17 | C16 | S01 | 179.1° | 180.0° |
| C17 | C18 | C23 | H17 | 89.9° | 90.0° |
| C17 | C18 | C23 | H18 | 30.1° | 150.0° |
| C17 | C18 | C23 | H19 | 150.1° | 30.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.6° |
| C20 | C21 | C16 | H13 | 180.0° | 179.4° |
| C20 | C21 | C16 | S01 | 179.1° | 179.7° |
| C06 | C05 | S01 | C16 | 7.9° | 5.1° |
| C06 | C05 | C04 | S01 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C06 | C05 | C04 | O02 | 179.3° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | O02 | 179.7° | 180.0° |
| C17 | C16 | C21 | S01 | 179.0° | 179.7° |
| C17 | C16 | S01 | C05 | 102.4° | 85.0° |
| C17 | C16 | C21 | H13 | 180.0° | 180.0° |
| C21 | C16 | S01 | C05 | 78.5° | 95.3° |
| C21 | C16 | C17 | H11 | 179.9° | 179.7° |
| C16 | C21 | C20 | H12 | 179.9° | 179.7° |
| C16 | S01 | C05 | C04 | 172.7° | 174.9° |
| S01 | C16 | C17 | H11 | 0.9° | 0.1° |
| S01 | C16 | C21 | H13 | 1.0° | 0.3° |
| C05 | C04 | C03 | O02 | 179.8° | 180.0° |
| C05 | C04 | C03 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | H3 | 178.5° | 180.0° |
| C05 | C04 | O02 | H10 | 180.0° | 90.1° |
| S01 | C05 | C04 | C03 | 179.7° | 180.0° |
| S01 | C05 | C04 | O02 | 0.1° | 0.0° |
| S01 | C05 | C06 | H3 | 0.9° | 0.0° |
| C04 | C03 | C02 | H1 | 179.1° | 180.0° |
| C03 | C04 | O02 | H10 | 0.2° | 89.9° |
| O02 | C04 | C03 | H2 | 0.4° | 0.0° |
| H1 | C02 | C03 | H2 | 0.9° | 0.0° |
| H6 | C12 | C13 | H7 | 1.0° | 0.1° |
| H7 | C13 | C14 | H8 | 0.3° | 0.0° |
| H8 | C14 | C15 | H9 | 0.5° | 0.1° |
| H12 | C20 | C21 | H13 | 0.0° | 0.2° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C23 | H18 | H19 | 119.9° | 120.0° |
