JSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.48Å | 1.48Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N10 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C5 | sing | 1.47Å | 1.46Å | |
| C3 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N4 | C8 | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | N15 | sing | 1.35Å | 1.37Å | |
| C5 | O19 | doub | 1.22Å | 1.23Å | |
| N6 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | O20 | doub | 1.22Å | 1.23Å | |
| C7 | N18 | sing | 1.35Å | 1.42Å | |
| C8 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C21 | sing | 1.48Å | 1.47Å | |
| C9 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.37Å | Aromatic |
| N10 | C23 | sing | 1.46Å | 1.46Å | |
| N11 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.41Å | |
| C14 | C17 | sing | 1.41Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| N18 | C25 | sing | 1.46Å | 1.46Å | |
| N18 | C24 | sing | 1.47Å | 1.46Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C28 | sing | 1.47Å | 1.51Å | |
| N22 | C29 | sing | 1.47Å | 1.47Å | |
| C24 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.08Å | 1.08Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| N15 | H36 | sing | 0.97Å | 1.00Å | |
| N22 | H39 | sing | 1.01Å | 1.00Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.08Å | 1.08Å | |
| C31 | H56 | sing | 1.08Å | 1.08Å | |
| C32 | H57 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 126.4° | 126.4° |
| C7 | C1 | C12 | 129.0° | 126.4° |
| C1 | C7 | O20 | 120.2° | 120.0° |
| C1 | C7 | N18 | 119.6° | 120.0° |
| C2 | C1 | C12 | 104.6° | 107.2° |
| C1 | C2 | N10 | 106.2° | 107.0° |
| C1 | C2 | C5 | 131.5° | 126.6° |
| C1 | C12 | N11 | 112.0° | 108.5° |
| C1 | C12 | H34 | 124.0° | 125.8° |
| N10 | C2 | C5 | 122.2° | 126.5° |
| C2 | N10 | N11 | 111.9° | 108.2° |
| C2 | N10 | C23 | 129.7° | 125.9° |
| C2 | C5 | N15 | 116.5° | 120.0° |
| C2 | C5 | O19 | 120.7° | 120.0° |
| N6 | C3 | N4 | 110.6° | 108.3° |
| N6 | C3 | C9 | 118.9° | 119.7° |
| C3 | N6 | C13 | 107.4° | 107.2° |
| C3 | N6 | C16 | 121.4° | 120.6° |
| N4 | C3 | C9 | 130.5° | 132.1° |
| C3 | N4 | C8 | 105.6° | 109.2° |
| C3 | C9 | C14 | 119.5° | 119.3° |
| C3 | C9 | H33 | 120.3° | 120.3° |
| N4 | C8 | C13 | 110.5° | 108.3° |
| N4 | C8 | C21 | 120.4° | 125.9° |
| N15 | C5 | O19 | 122.7° | 120.0° |
| C5 | N15 | C14 | 125.0° | 120.0° |
| C5 | N15 | H36 | 117.5° | 120.0° |
| C13 | N6 | C16 | 131.2° | 132.3° |
| N6 | C13 | C8 | 105.9° | 107.1° |
| N6 | C13 | H35 | 127.0° | 126.5° |
| N6 | C16 | C17 | 120.9° | 120.8° |
| N6 | C16 | H37 | 119.5° | 119.6° |
| O20 | C7 | N18 | 120.2° | 120.0° |
| C7 | N18 | C25 | 125.3° | 120.0° |
| C7 | N18 | C24 | 118.1° | 120.0° |
| C13 | C8 | C21 | 128.7° | 125.8° |
| C8 | C13 | H35 | 127.1° | 126.4° |
| C8 | C21 | C26 | 120.8° | 120.1° |
| C8 | C21 | C27 | 120.3° | 120.1° |
| C9 | C14 | N15 | 127.0° | 120.3° |
| C9 | C14 | C17 | 119.9° | 119.5° |
| C14 | C9 | H33 | 120.3° | 120.4° |
| N11 | N10 | C23 | 118.4° | 125.9° |
| N10 | N11 | C12 | 105.2° | 109.2° |
| N10 | C23 | H40 | 109.5° | 109.4° |
| N10 | C23 | H41 | 109.4° | 109.5° |
| N10 | C23 | H42 | 109.5° | 109.5° |
| N11 | C12 | H34 | 124.0° | 125.7° |
| N15 | C14 | C17 | 113.1° | 120.2° |
| C14 | N15 | H36 | 117.5° | 120.0° |
| C14 | C17 | C16 | 119.4° | 120.2° |
| C14 | C17 | H38 | 120.3° | 119.9° |
| C17 | C16 | H37 | 119.6° | 119.6° |
| C16 | C17 | H38 | 120.3° | 119.9° |
| C25 | N18 | C24 | 116.6° | 120.0° |
| N18 | C25 | H47 | 109.5° | 109.5° |
| N18 | C25 | H45 | 109.5° | 109.5° |
| N18 | C25 | H46 | 109.5° | 109.5° |
| N18 | C24 | C28 | 112.3° | 109.5° |
| N18 | C24 | H43 | 108.8° | 109.5° |
| N18 | C24 | H44 | 108.8° | 109.5° |
| C26 | C21 | C27 | 118.4° | 119.8° |
| C21 | C26 | C31 | 120.5° | 119.8° |
| C21 | C26 | H48 | 119.7° | 120.1° |
| C21 | C27 | C30 | 120.6° | 119.9° |
| C21 | C27 | H49 | 119.7° | 120.1° |
| C28 | N22 | C29 | 116.8° | 111.0° |
| N22 | C28 | C24 | 110.7° | 109.5° |
| N22 | C28 | H51 | 109.2° | 109.5° |
| N22 | C28 | H50 | 109.1° | 109.5° |
| C28 | N22 | H39 | 107.6° | 111.0° |
| C29 | N22 | H39 | 107.6° | 111.0° |
| N22 | C29 | H52 | 109.5° | 109.5° |
| N22 | C29 | H53 | 109.5° | 109.5° |
| N22 | C29 | H54 | 109.5° | 109.5° |
| C28 | C24 | H43 | 108.8° | 109.5° |
| C28 | C24 | H44 | 108.8° | 109.4° |
| C24 | C28 | H51 | 109.2° | 109.4° |
| C24 | C28 | H50 | 109.2° | 109.4° |
| C26 | C31 | C32 | 120.2° | 120.1° |
| C31 | C26 | H48 | 119.7° | 120.1° |
| C26 | C31 | H56 | 119.9° | 119.9° |
| C27 | C30 | C32 | 120.4° | 120.1° |
| C30 | C27 | H49 | 119.7° | 120.1° |
| C27 | C30 | H55 | 119.8° | 119.9° |
| C30 | C32 | C31 | 119.7° | 120.3° |
| C32 | C30 | H55 | 119.8° | 120.0° |
| C30 | C32 | H57 | 120.2° | 119.9° |
| C32 | C31 | H56 | 119.9° | 120.0° |
| C31 | C32 | H57 | 120.1° | 119.9° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| H40 | C23 | H42 | 109.5° | 109.4° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H43 | C24 | H44 | 109.4° | 109.4° |
| H47 | C25 | H45 | 109.5° | 109.4° |
| H47 | C25 | H46 | 109.4° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.4° |
| H51 | C28 | H50 | 109.5° | 109.5° |
| H52 | C29 | H53 | 109.5° | 109.4° |
| H52 | C29 | H54 | 109.5° | 109.5° |
| H53 | C29 | H54 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C12 | 178.2° | 179.8° |
| C7 | C1 | C2 | N10 | 178.9° | 180.0° |
| C7 | C1 | C2 | C5 | 2.8° | 0.0° |
| C1 | C7 | O20 | N18 | 178.9° | 179.9° |
| C7 | C1 | C12 | N11 | 179.1° | 179.8° |
| C1 | C7 | N18 | C25 | 1.4° | 5.5° |
| C1 | C7 | N18 | C24 | 178.7° | 174.5° |
| C7 | C1 | C12 | H34 | 0.9° | 0.0° |
| C1 | C2 | N10 | C5 | 178.5° | 180.0° |
| C1 | C2 | C5 | N15 | 35.5° | 90.8° |
| C1 | C2 | C5 | O19 | 143.4° | 89.1° |
| C2 | C1 | C7 | O20 | 47.6° | 34.2° |
| C2 | C1 | C7 | N18 | 133.5° | 145.7° |
| C1 | C2 | N10 | N11 | 0.2° | 0.0° |
| C1 | C2 | N10 | C23 | 179.1° | 179.9° |
| C2 | C1 | C12 | N11 | 0.9° | 0.4° |
| C2 | C1 | C12 | H34 | 179.1° | 179.8° |
| C12 | C1 | C2 | N10 | 0.6° | 0.2° |
| C12 | C1 | C2 | C5 | 178.9° | 179.8° |
| C12 | C1 | C7 | O20 | 130.2° | 146.0° |
| C12 | C1 | C7 | N18 | 48.7° | 34.0° |
| C1 | C12 | N11 | N10 | 0.8° | 0.4° |
| C1 | C12 | N11 | H34 | 180.0° | 179.8° |
| N10 | C2 | C5 | N15 | 146.5° | 89.2° |
| N10 | C2 | C5 | O19 | 34.7° | 90.9° |
| C2 | N10 | N11 | C23 | 179.3° | 179.9° |
| C2 | N10 | N11 | C12 | 0.4° | 0.3° |
| C2 | N10 | C23 | H40 | 179.2° | 85.0° |
| C2 | N10 | C23 | H41 | 59.2° | 155.0° |
| C2 | N10 | C23 | H42 | 60.8° | 35.0° |
| C2 | C5 | N15 | O19 | 178.8° | 179.9° |
| C5 | C2 | N10 | N11 | 178.7° | 180.0° |
| C5 | C2 | N10 | C23 | 0.6° | 0.1° |
| C2 | C5 | N15 | C14 | 179.0° | 174.5° |
| C2 | C5 | N15 | H36 | 1.0° | 5.6° |
| N6 | C3 | N4 | C9 | 179.7° | 179.8° |
| N6 | C3 | N4 | C8 | 0.2° | 0.0° |
| C3 | N6 | C13 | C16 | 178.9° | 179.9° |
| C3 | N6 | C13 | C8 | 1.2° | 0.3° |
| N6 | C3 | C9 | C14 | 0.6° | 0.0° |
| C3 | N6 | C16 | C17 | 0.2° | 0.1° |
| C3 | N6 | C13 | H35 | 178.8° | 180.0° |
| C3 | N6 | C16 | H37 | 179.8° | 180.0° |
| N6 | C3 | C9 | H33 | 179.4° | 180.0° |
| N4 | C3 | N6 | C13 | 0.7° | 0.2° |
| N4 | C3 | N6 | C16 | 179.7° | 179.9° |
| C3 | N4 | C8 | C13 | 1.0° | 0.1° |
| C3 | N4 | C8 | C21 | 175.4° | 180.0° |
| N4 | C3 | C9 | C14 | 179.7° | 179.8° |
| N4 | C3 | C9 | H33 | 0.2° | 0.2° |
| C9 | C3 | N4 | C8 | 179.9° | 179.8° |
| C9 | C3 | N6 | C13 | 179.1° | 180.0° |
| C9 | C3 | N6 | C16 | 0.0° | 0.1° |
| C3 | C9 | C14 | H33 | 180.0° | 180.0° |
| C3 | C9 | C14 | N15 | 179.7° | 180.0° |
| C3 | C9 | C14 | C17 | 1.0° | 0.0° |
| N4 | C8 | C13 | N6 | 1.4° | 0.2° |
| N4 | C8 | C13 | C21 | 173.8° | 179.9° |
| N4 | C8 | C21 | C26 | 11.8° | 0.1° |
| N4 | C8 | C21 | C27 | 176.4° | 179.7° |
| N4 | C8 | C13 | H35 | 178.6° | 180.0° |
| C5 | N15 | C14 | C9 | 17.7° | 172.6° |
| C5 | N15 | C14 | H36 | 180.0° | 179.9° |
| C5 | N15 | C14 | C17 | 163.4° | 7.4° |
| O19 | C5 | N15 | C14 | 0.2° | 5.4° |
| O19 | C5 | N15 | H36 | 179.8° | 174.5° |
| N6 | C13 | C8 | H35 | 180.0° | 179.8° |
| N6 | C13 | C8 | C21 | 175.2° | 179.9° |
| C13 | N6 | C16 | C17 | 179.0° | 180.0° |
| C13 | N6 | C16 | H37 | 1.0° | 0.1° |
| C16 | N6 | C13 | C8 | 179.8° | 179.8° |
| N6 | C16 | C17 | C14 | 0.1° | 0.1° |
| N6 | C16 | C17 | H37 | 180.0° | 179.9° |
| C16 | N6 | C13 | H35 | 0.2° | 0.0° |
| N6 | C16 | C17 | H38 | 179.9° | 179.9° |
| O20 | C7 | N18 | C25 | 179.7° | 174.6° |
| O20 | C7 | N18 | C24 | 0.2° | 5.4° |
| C7 | N18 | C25 | C24 | 179.9° | 180.0° |
| C7 | N18 | C24 | C28 | 75.3° | 90.0° |
| C7 | N18 | C24 | H43 | 45.1° | 30.0° |
| C7 | N18 | C24 | H44 | 164.3° | 150.0° |
| C7 | N18 | C25 | H47 | 180.0° | 87.8° |
| C7 | N18 | C25 | H45 | 60.0° | 152.2° |
| C7 | N18 | C25 | H46 | 60.0° | 32.2° |
| C13 | C8 | C21 | C26 | 161.5° | 179.9° |
| C13 | C8 | C21 | C27 | 10.3° | 0.4° |
| C8 | C21 | C26 | C27 | 171.9° | 179.7° |
| C8 | C21 | C26 | C31 | 175.9° | 179.8° |
| C8 | C21 | C27 | C30 | 176.1° | 179.7° |
| C21 | C8 | C13 | H35 | 4.8° | 0.1° |
| C8 | C21 | C26 | H48 | 4.1° | 0.4° |
| C8 | C21 | C27 | H49 | 3.9° | 0.3° |
| C9 | C14 | N15 | C17 | 178.8° | 180.0° |
| C9 | C14 | C17 | C16 | 0.7° | 0.1° |
| C9 | C14 | C17 | H38 | 179.3° | 180.0° |
| C9 | C14 | N15 | H36 | 162.3° | 7.4° |
| N11 | N10 | C23 | H40 | 0.0° | 95.1° |
| N11 | N10 | C23 | H41 | 120.0° | 24.9° |
| N11 | N10 | C23 | H42 | 120.0° | 144.9° |
| N10 | N11 | C12 | H34 | 179.2° | 179.8° |
| C23 | N10 | N11 | C12 | 179.7° | 179.7° |
| N10 | C23 | H40 | H41 | 120.0° | 120.0° |
| N10 | C23 | H40 | H42 | 120.0° | 120.0° |
| N10 | C23 | H41 | H42 | 120.0° | 120.1° |
| N15 | C14 | C17 | C16 | 179.7° | 180.0° |
| N15 | C14 | C17 | H38 | 0.3° | 0.0° |
| N15 | C14 | C9 | H33 | 0.3° | 0.0° |
| C14 | C17 | C16 | H38 | 180.0° | 180.0° |
| C14 | C17 | C16 | H37 | 179.9° | 180.0° |
| C17 | C14 | C9 | H33 | 179.1° | 180.0° |
| C17 | C14 | N15 | H36 | 16.6° | 172.7° |
| C25 | N18 | C24 | C28 | 104.8° | 90.0° |
| C25 | N18 | C24 | H43 | 134.8° | 150.0° |
| C25 | N18 | C24 | H44 | 15.7° | 30.0° |
| N18 | C25 | H47 | H45 | 120.0° | 120.0° |
| N18 | C25 | H47 | H46 | 120.0° | 120.0° |
| N18 | C25 | H45 | H46 | 120.0° | 120.0° |
| N18 | C24 | C28 | N22 | 63.8° | 180.0° |
| N18 | C24 | C28 | H43 | 120.4° | 120.0° |
| N18 | C24 | C28 | H44 | 120.4° | 120.1° |
| N18 | C24 | H43 | H44 | 118.7° | 120.0° |
| C24 | N18 | C25 | H47 | 0.1° | 92.2° |
| C24 | N18 | C25 | H45 | 119.9° | 27.8° |
| C24 | N18 | C25 | H46 | 120.1° | 147.8° |
| N18 | C24 | C28 | H51 | 176.0° | 60.0° |
| N18 | C24 | C28 | H50 | 56.4° | 60.0° |
| C21 | C26 | C31 | H48 | 180.0° | 179.9° |
| C26 | C21 | C27 | C30 | 4.2° | 0.0° |
| C21 | C26 | C31 | C32 | 2.1° | 0.1° |
| C26 | C21 | C27 | H49 | 175.8° | 180.0° |
| C21 | C26 | C31 | H56 | 177.9° | 180.0° |
| C27 | C21 | C26 | C31 | 4.0° | 0.1° |
| C21 | C27 | C30 | H49 | 180.0° | 180.0° |
| C21 | C27 | C30 | C32 | 2.5° | 0.0° |
| C27 | C21 | C26 | H48 | 176.0° | 180.0° |
| C21 | C27 | C30 | H55 | 177.4° | 180.0° |
| C28 | N22 | C29 | H39 | 121.1° | 124.0° |
| N22 | C28 | C24 | H51 | 120.2° | 120.0° |
| N22 | C28 | C24 | H50 | 120.2° | 120.0° |
| N22 | C28 | C24 | H43 | 175.8° | 60.0° |
| N22 | C28 | C24 | H44 | 56.6° | 59.9° |
| N22 | C28 | H51 | H50 | 119.4° | 120.0° |
| C28 | N22 | C29 | H52 | 180.0° | 180.0° |
| C28 | N22 | C29 | H53 | 60.0° | 60.0° |
| C28 | N22 | C29 | H54 | 60.0° | 60.0° |
| C29 | N22 | C28 | C24 | 103.5° | 180.0° |
| C29 | N22 | C28 | H51 | 136.3° | 60.0° |
| C29 | N22 | C28 | H50 | 16.7° | 60.0° |
| N22 | C29 | H52 | H53 | 120.0° | 120.0° |
| N22 | C29 | H52 | H54 | 120.0° | 120.0° |
| N22 | C29 | H53 | H54 | 120.0° | 120.0° |
| C28 | C24 | H43 | H44 | 118.7° | 119.9° |
| C24 | C28 | H51 | H50 | 119.5° | 120.0° |
| C24 | C28 | N22 | H39 | 135.4° | 56.0° |
| C26 | C31 | C32 | C30 | 0.3° | 0.1° |
| C26 | C31 | C32 | H56 | 180.0° | 179.9° |
| C26 | C31 | C32 | H57 | 179.7° | 179.9° |
| C27 | C30 | C32 | H55 | 180.0° | 180.0° |
| C27 | C30 | C32 | C31 | 0.6° | 0.0° |
| C27 | C30 | C32 | H57 | 179.4° | 179.9° |
| C30 | C32 | C31 | H57 | 180.0° | 179.9° |
| C32 | C30 | C27 | H49 | 177.5° | 180.0° |
| C30 | C32 | C31 | H56 | 179.7° | 179.9° |
| C32 | C31 | C26 | H48 | 177.9° | 180.0° |
| C31 | C32 | C30 | H55 | 179.4° | 180.0° |
| H37 | C16 | C17 | H38 | 0.1° | 0.1° |
| H40 | C23 | H41 | H42 | 120.0° | 120.0° |
| H43 | C24 | C28 | H51 | 55.6° | 60.1° |
| H43 | C24 | C28 | H50 | 64.1° | 180.0° |
| H44 | C24 | C28 | H51 | 63.6° | 180.0° |
| H44 | C24 | C28 | H50 | 176.8° | 60.1° |
| H47 | C25 | H45 | H46 | 120.0° | 119.9° |
| H48 | C26 | C31 | H56 | 2.1° | 0.1° |
| H49 | C27 | C30 | H55 | 2.6° | 0.0° |
| H51 | C28 | N22 | H39 | 15.2° | 176.0° |
| H50 | C28 | N22 | H39 | 104.4° | 64.0° |
| H39 | N22 | C29 | H52 | 58.9° | 56.1° |
| H39 | N22 | C29 | H53 | 178.9° | 176.0° |
| H39 | N22 | C29 | H54 | 61.1° | 64.0° |
| H52 | C29 | H53 | H54 | 120.0° | 120.0° |
| H55 | C30 | C32 | H57 | 0.6° | 0.1° |
| H56 | C31 | C32 | H57 | 0.3° | 0.0° |
