JKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C1 | C5 | sing | 1.48Å | 1.48Å | |
| N3 | C31 | sing | 1.47Å | 1.47Å | |
| N3 | C28 | sing | 1.47Å | 1.47Å | |
| C4 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| N7 | C10 | sing | 1.34Å | 1.39Å | Aromatic |
| C8 | N17 | sing | 1.35Å | 1.37Å | |
| C8 | O20 | doub | 1.22Å | 1.23Å | |
| N9 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C21 | sing | 1.48Å | 1.47Å | |
| C11 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.36Å | Aromatic |
| N12 | C22 | sing | 1.46Å | 1.46Å | |
| N13 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.41Å | |
| C16 | C19 | sing | 1.41Å | 1.46Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C21 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.50Å | |
| C29 | O30 | sing | 1.43Å | 1.42Å | |
| O30 | C32 | sing | 1.43Å | 1.42Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.08Å | 1.08Å | |
| C26 | H45 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| N17 | H36 | sing | 0.97Å | 1.00Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N3 | 121.6° | 120.0° |
| O2 | C1 | C5 | 119.5° | 120.0° |
| N3 | C1 | C5 | 118.9° | 120.0° |
| C1 | N3 | C31 | 125.5° | 121.0° |
| C1 | N3 | C28 | 122.2° | 121.0° |
| C1 | C5 | C4 | 126.5° | 126.4° |
| C1 | C5 | C15 | 128.9° | 126.4° |
| C31 | N3 | C28 | 112.2° | 118.0° |
| N3 | C31 | C32 | 109.2° | 108.4° |
| N3 | C31 | H52 | 109.5° | 109.7° |
| N3 | C31 | H51 | 109.5° | 109.7° |
| N3 | C28 | C29 | 109.4° | 108.4° |
| N3 | C28 | H47 | 109.5° | 109.7° |
| N3 | C28 | H48 | 109.5° | 109.7° |
| C8 | C4 | C5 | 133.3° | 126.6° |
| C8 | C4 | N12 | 120.7° | 126.4° |
| C4 | C8 | N17 | 116.8° | 120.0° |
| C4 | C8 | O20 | 120.4° | 120.1° |
| C5 | C4 | N12 | 106.0° | 107.0° |
| C4 | C5 | C15 | 104.6° | 107.2° |
| C4 | N12 | N13 | 112.1° | 108.1° |
| C4 | N12 | C22 | 129.6° | 126.0° |
| C5 | C15 | N13 | 112.0° | 108.5° |
| C5 | C15 | H35 | 124.0° | 125.7° |
| C11 | C6 | N7 | 130.4° | 132.0° |
| C11 | C6 | N9 | 119.0° | 119.7° |
| C6 | C11 | C16 | 119.8° | 119.3° |
| C6 | C11 | H33 | 120.1° | 120.4° |
| N7 | C6 | N9 | 110.5° | 108.3° |
| C6 | N7 | C10 | 105.6° | 109.1° |
| C6 | N9 | C14 | 107.4° | 107.1° |
| C6 | N9 | C18 | 121.3° | 120.6° |
| N7 | C10 | C14 | 110.5° | 108.3° |
| N7 | C10 | C21 | 120.0° | 125.8° |
| N17 | C8 | O20 | 122.8° | 119.9° |
| C8 | N17 | C16 | 125.7° | 120.0° |
| C8 | N17 | H36 | 117.1° | 120.0° |
| C14 | N9 | C18 | 131.4° | 132.3° |
| N9 | C14 | C10 | 106.0° | 107.1° |
| N9 | C14 | H34 | 127.0° | 126.5° |
| N9 | C18 | C19 | 120.9° | 120.7° |
| N9 | C18 | H37 | 119.5° | 119.6° |
| C14 | C10 | C21 | 129.2° | 125.8° |
| C10 | C14 | H34 | 127.0° | 126.4° |
| C10 | C21 | C24 | 120.7° | 120.1° |
| C10 | C21 | C23 | 120.4° | 120.1° |
| C11 | C16 | N17 | 127.3° | 120.2° |
| C11 | C16 | C19 | 119.6° | 119.6° |
| C16 | C11 | H33 | 120.1° | 120.4° |
| N13 | N12 | C22 | 118.3° | 125.9° |
| N12 | N13 | C15 | 105.3° | 109.2° |
| N12 | C22 | H40 | 109.5° | 109.5° |
| N12 | C22 | H39 | 109.4° | 109.5° |
| N12 | C22 | H41 | 109.5° | 109.5° |
| N13 | C15 | H35 | 124.0° | 125.8° |
| N17 | C16 | C19 | 113.1° | 120.2° |
| C16 | N17 | H36 | 117.1° | 120.0° |
| C16 | C19 | C18 | 119.3° | 120.2° |
| C16 | C19 | H38 | 120.4° | 119.9° |
| C19 | C18 | H37 | 119.6° | 119.6° |
| C18 | C19 | H38 | 120.3° | 119.9° |
| C24 | C21 | C23 | 118.4° | 119.8° |
| C21 | C24 | C26 | 120.6° | 119.9° |
| C21 | C24 | H43 | 119.7° | 120.0° |
| C21 | C23 | C25 | 120.6° | 119.9° |
| C21 | C23 | H42 | 119.7° | 120.1° |
| C23 | C25 | C27 | 120.3° | 120.1° |
| C25 | C23 | H42 | 119.7° | 120.0° |
| C23 | C25 | H44 | 119.9° | 119.9° |
| C24 | C26 | C27 | 120.3° | 120.2° |
| C26 | C24 | H43 | 119.7° | 120.1° |
| C24 | C26 | H45 | 119.9° | 119.9° |
| C25 | C27 | C26 | 119.7° | 120.2° |
| C27 | C25 | H44 | 119.8° | 119.9° |
| C25 | C27 | H46 | 120.2° | 119.9° |
| C27 | C26 | H45 | 119.8° | 119.9° |
| C26 | C27 | H46 | 120.1° | 119.9° |
| C28 | C29 | O30 | 111.1° | 109.2° |
| C29 | C28 | H47 | 109.5° | 109.7° |
| C29 | C28 | H48 | 109.5° | 109.7° |
| C28 | C29 | H49 | 109.1° | 109.5° |
| C28 | C29 | H50 | 109.1° | 109.5° |
| C29 | O30 | C32 | 109.5° | 114.2° |
| O30 | C29 | H49 | 109.1° | 109.5° |
| O30 | C29 | H50 | 109.0° | 109.5° |
| O30 | C32 | C31 | 111.2° | 109.2° |
| O30 | C32 | H53 | 109.1° | 109.5° |
| O30 | C32 | H54 | 109.0° | 109.5° |
| C32 | C31 | H52 | 109.5° | 109.7° |
| C32 | C31 | H51 | 109.5° | 109.7° |
| C31 | C32 | H53 | 109.0° | 109.5° |
| C31 | C32 | H54 | 109.0° | 109.5° |
| H40 | C22 | H39 | 109.5° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| H39 | C22 | H41 | 109.5° | 109.5° |
| H47 | C28 | H48 | 109.5° | 109.7° |
| H49 | C29 | H50 | 109.4° | 109.6° |
| H52 | C31 | H51 | 109.5° | 109.7° |
| H53 | C32 | H54 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N3 | C5 | 179.3° | 180.0° |
| O2 | C1 | N3 | C31 | 164.8° | 175.1° |
| O2 | C1 | N3 | C28 | 12.1° | 4.8° |
| O2 | C1 | C5 | C4 | 43.7° | 49.6° |
| O2 | C1 | C5 | C15 | 135.2° | 130.4° |
| C1 | N3 | C31 | C28 | 177.2° | 179.9° |
| N3 | C1 | C5 | C4 | 137.0° | 130.4° |
| N3 | C1 | C5 | C15 | 44.1° | 49.6° |
| C1 | N3 | C28 | C29 | 123.8° | 129.4° |
| C1 | N3 | C31 | C32 | 123.6° | 129.4° |
| C1 | N3 | C28 | H47 | 116.3° | 9.7° |
| C1 | N3 | C28 | H48 | 3.8° | 110.8° |
| C1 | N3 | C31 | H52 | 3.7° | 110.9° |
| C1 | N3 | C31 | H51 | 116.4° | 9.7° |
| C5 | C1 | N3 | C31 | 15.9° | 4.9° |
| C5 | C1 | N3 | C28 | 167.2° | 175.1° |
| C1 | C5 | C4 | C8 | 1.9° | 0.0° |
| C1 | C5 | C4 | C15 | 179.1° | 180.0° |
| C1 | C5 | C4 | N12 | 178.1° | 179.8° |
| C1 | C5 | C15 | N13 | 179.0° | 179.7° |
| C1 | C5 | C15 | H35 | 1.0° | 0.0° |
| C31 | N3 | C28 | C29 | 53.5° | 50.5° |
| N3 | C31 | C32 | O30 | 57.3° | 52.3° |
| N3 | C31 | C32 | H52 | 120.0° | 119.7° |
| N3 | C31 | C32 | H51 | 119.9° | 119.7° |
| C31 | N3 | C28 | H47 | 66.5° | 170.3° |
| C31 | N3 | C28 | H48 | 173.5° | 69.2° |
| N3 | C31 | H52 | H51 | 120.1° | 120.6° |
| N3 | C31 | C32 | H53 | 177.5° | 67.6° |
| N3 | C31 | C32 | H54 | 63.0° | 172.2° |
| N3 | C28 | C29 | H47 | 120.0° | 119.7° |
| N3 | C28 | C29 | H48 | 120.0° | 119.7° |
| N3 | C28 | C29 | O30 | 57.1° | 52.3° |
| C28 | N3 | C31 | C32 | 53.5° | 50.5° |
| N3 | C28 | H47 | H48 | 120.1° | 120.5° |
| N3 | C28 | C29 | H49 | 177.4° | 67.6° |
| N3 | C28 | C29 | H50 | 63.1° | 172.2° |
| C28 | N3 | C31 | H52 | 173.5° | 69.2° |
| C28 | N3 | C31 | H51 | 66.4° | 170.2° |
| C8 | C4 | C5 | N12 | 180.0° | 179.8° |
| C8 | C4 | C5 | C15 | 179.0° | 180.0° |
| C4 | C8 | N17 | O20 | 178.9° | 179.9° |
| C8 | C4 | N12 | N13 | 178.5° | 179.9° |
| C8 | C4 | N12 | C22 | 1.4° | 0.1° |
| C4 | C8 | N17 | C16 | 179.1° | 176.2° |
| C4 | C8 | N17 | H36 | 0.9° | 3.9° |
| C5 | C4 | C8 | N17 | 32.1° | 90.9° |
| C5 | C4 | C8 | O20 | 146.9° | 89.0° |
| C5 | C4 | N12 | N13 | 1.5° | 0.0° |
| C5 | C4 | N12 | C22 | 178.6° | 179.9° |
| C4 | C5 | C15 | N13 | 0.1° | 0.2° |
| C4 | C5 | C15 | H35 | 179.9° | 179.9° |
| N12 | C4 | C5 | C15 | 0.9° | 0.1° |
| N12 | C4 | C8 | N17 | 148.0° | 89.3° |
| N12 | C4 | C8 | O20 | 33.1° | 90.8° |
| C4 | N12 | N13 | C22 | 177.4° | 179.9° |
| C4 | N12 | N13 | C15 | 1.4° | 0.1° |
| C4 | N12 | C22 | H40 | 176.9° | 94.9° |
| C4 | N12 | C22 | H39 | 56.9° | 145.1° |
| C4 | N12 | C22 | H41 | 63.0° | 25.1° |
| C5 | C15 | N13 | N12 | 0.8° | 0.2° |
| C5 | C15 | N13 | H35 | 180.0° | 179.7° |
| C11 | C6 | N7 | N9 | 179.6° | 179.8° |
| C11 | C6 | N7 | C10 | 179.1° | 180.0° |
| C11 | C6 | N9 | C14 | 179.5° | 179.8° |
| C11 | C6 | N9 | C18 | 0.6° | 0.0° |
| C6 | C11 | C16 | H33 | 180.0° | 180.0° |
| C6 | C11 | C16 | N17 | 179.7° | 180.0° |
| C6 | C11 | C16 | C19 | 0.4° | 0.0° |
| N7 | C6 | N9 | C14 | 0.8° | 0.4° |
| N7 | C6 | N9 | C18 | 179.8° | 179.8° |
| C6 | N7 | C10 | C14 | 1.6° | 0.0° |
| C6 | N7 | C10 | C21 | 175.6° | 179.7° |
| N7 | C6 | C11 | C16 | 180.0° | 180.0° |
| N7 | C6 | C11 | H33 | 0.1° | 0.0° |
| N9 | C6 | N7 | C10 | 0.4° | 0.2° |
| C6 | N9 | C14 | C18 | 178.8° | 179.8° |
| C6 | N9 | C14 | C10 | 1.8° | 0.4° |
| N9 | C6 | C11 | C16 | 0.5° | 0.2° |
| C6 | N9 | C18 | C19 | 0.6° | 0.6° |
| N9 | C6 | C11 | H33 | 179.5° | 179.8° |
| C6 | N9 | C18 | H37 | 179.4° | 179.8° |
| C6 | N9 | C14 | H34 | 178.3° | 179.5° |
| N7 | C10 | C14 | N9 | 2.1° | 0.2° |
| N7 | C10 | C14 | C21 | 173.3° | 179.7° |
| N7 | C10 | C21 | C24 | 11.2° | 0.3° |
| N7 | C10 | C21 | C23 | 177.0° | 179.4° |
| N7 | C10 | C14 | H34 | 177.9° | 179.7° |
| C8 | N17 | C16 | C11 | 14.7° | 172.2° |
| C8 | N17 | C16 | H36 | 180.0° | 179.9° |
| C8 | N17 | C16 | C19 | 164.6° | 7.8° |
| O20 | C8 | N17 | C16 | 2.0° | 3.9° |
| O20 | C8 | N17 | H36 | 178.0° | 176.0° |
| N9 | C14 | C10 | H34 | 180.0° | 179.9° |
| N9 | C14 | C10 | C21 | 175.4° | 179.9° |
| C14 | N9 | C18 | C19 | 179.2° | 179.2° |
| C14 | N9 | C18 | H37 | 0.8° | 0.0° |
| C18 | N9 | C14 | C10 | 179.5° | 179.8° |
| N9 | C18 | C19 | C16 | 0.4° | 0.8° |
| N9 | C18 | C19 | H37 | 180.0° | 179.2° |
| N9 | C18 | C19 | H38 | 179.6° | 179.7° |
| C18 | N9 | C14 | H34 | 0.5° | 0.3° |
| C14 | C10 | C21 | C24 | 161.6° | 180.0° |
| C14 | C10 | C21 | C23 | 10.2° | 0.2° |
| C10 | C21 | C24 | C23 | 171.9° | 179.7° |
| C10 | C21 | C23 | C25 | 176.4° | 180.0° |
| C10 | C21 | C24 | C26 | 176.2° | 180.0° |
| C10 | C21 | C23 | H42 | 3.6° | 0.1° |
| C10 | C21 | C24 | H43 | 3.8° | 0.0° |
| C21 | C10 | C14 | H34 | 4.6° | 0.0° |
| C11 | C16 | N17 | C19 | 179.4° | 180.0° |
| C11 | C16 | C19 | C18 | 0.3° | 0.6° |
| C11 | C16 | C19 | H38 | 179.7° | 180.0° |
| C11 | C16 | N17 | H36 | 165.2° | 7.9° |
| N12 | N13 | C15 | H35 | 179.2° | 179.9° |
| N13 | N12 | C22 | H40 | 0.0° | 85.0° |
| N13 | N12 | C22 | H39 | 120.0° | 35.0° |
| N13 | N12 | C22 | H41 | 120.0° | 155.0° |
| C22 | N12 | N13 | C15 | 178.9° | 179.9° |
| N12 | C22 | H40 | H39 | 120.0° | 120.0° |
| N12 | C22 | H40 | H41 | 120.0° | 120.0° |
| N12 | C22 | H39 | H41 | 120.0° | 120.0° |
| N17 | C16 | C19 | C18 | 179.7° | 179.4° |
| N17 | C16 | C11 | H33 | 0.3° | 0.0° |
| N17 | C16 | C19 | H38 | 0.2° | 0.0° |
| C16 | C19 | C18 | H38 | 180.0° | 179.4° |
| C19 | C16 | C11 | H33 | 179.6° | 180.0° |
| C16 | C19 | C18 | H37 | 179.6° | 179.9° |
| C19 | C16 | N17 | H36 | 15.4° | 172.1° |
| C24 | C21 | C23 | C25 | 4.5° | 0.3° |
| C21 | C24 | C26 | H43 | 180.0° | 180.0° |
| C21 | C24 | C26 | C27 | 2.2° | 0.0° |
| C24 | C21 | C23 | H42 | 175.5° | 179.8° |
| C21 | C24 | C26 | H45 | 177.9° | 180.0° |
| C21 | C23 | C25 | H42 | 180.0° | 179.9° |
| C23 | C21 | C24 | C26 | 4.3° | 0.3° |
| C21 | C23 | C25 | C27 | 2.6° | 0.0° |
| C23 | C21 | C24 | H43 | 175.8° | 179.7° |
| C21 | C23 | C25 | H44 | 177.4° | 179.9° |
| C23 | C25 | C27 | H44 | 180.0° | 179.9° |
| C23 | C25 | C27 | C26 | 0.4° | 0.3° |
| C23 | C25 | C27 | H46 | 179.6° | 180.0° |
| C24 | C26 | C27 | C25 | 0.2° | 0.3° |
| C24 | C26 | C27 | H45 | 180.0° | 179.9° |
| C24 | C26 | C27 | H46 | 179.8° | 180.0° |
| C25 | C27 | C26 | H46 | 180.0° | 179.7° |
| C27 | C25 | C23 | H42 | 177.4° | 179.9° |
| C25 | C27 | C26 | H45 | 179.8° | 179.7° |
| C27 | C26 | C24 | H43 | 177.8° | 180.0° |
| C26 | C27 | C25 | H44 | 179.6° | 179.8° |
| C28 | C29 | O30 | H49 | 120.3° | 119.9° |
| C28 | C29 | O30 | H50 | 120.3° | 119.9° |
| C28 | C29 | O30 | C32 | 61.5° | 62.6° |
| C29 | C28 | H47 | H48 | 120.0° | 120.6° |
| C28 | C29 | H49 | H50 | 119.3° | 120.2° |
| C29 | O30 | C32 | C31 | 61.7° | 62.6° |
| O30 | C29 | C28 | H47 | 62.9° | 172.0° |
| O30 | C29 | C28 | H48 | 177.1° | 67.5° |
| O30 | C29 | H49 | H50 | 119.2° | 120.1° |
| C29 | O30 | C32 | H53 | 178.1° | 57.4° |
| C29 | O30 | C32 | H54 | 58.5° | 177.5° |
| O30 | C32 | C31 | H53 | 120.3° | 119.9° |
| O30 | C32 | C31 | H54 | 120.2° | 119.9° |
| C32 | O30 | C29 | H49 | 178.2° | 57.3° |
| C32 | O30 | C29 | H50 | 58.7° | 177.5° |
| O30 | C32 | C31 | H52 | 177.2° | 67.4° |
| O30 | C32 | C31 | H51 | 62.7° | 172.0° |
| O30 | C32 | H53 | H54 | 119.2° | 120.1° |
| C32 | C31 | H52 | H51 | 120.1° | 120.5° |
| C31 | C32 | H53 | H54 | 119.2° | 120.1° |
| H37 | C18 | C19 | H38 | 0.4° | 0.5° |
| H40 | C22 | H39 | H41 | 120.0° | 120.0° |
| H42 | C23 | C25 | H44 | 2.6° | 0.0° |
| H43 | C24 | C26 | H45 | 2.1° | 0.0° |
| H44 | C25 | C27 | H46 | 0.4° | 0.1° |
| H45 | C26 | C27 | H46 | 0.1° | 0.0° |
| H47 | C28 | C29 | H49 | 57.4° | 52.1° |
| H47 | C28 | C29 | H50 | 176.9° | 68.1° |
| H48 | C28 | C29 | H49 | 62.6° | 172.7° |
| H48 | C28 | C29 | H50 | 56.8° | 52.5° |
| H52 | C31 | C32 | H53 | 62.5° | 172.6° |
| H52 | C31 | C32 | H54 | 57.0° | 52.5° |
| H51 | C31 | C32 | H53 | 57.6° | 52.1° |
| H51 | C31 | C32 | H54 | 177.1° | 68.0° |
