II5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | N8 | sing | 1.40Å | 1.41Å | |
| C1 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.47Å | 1.52Å | |
| C2 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.49Å | |
| N4 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | N8 | sing | 1.35Å | 1.37Å | |
| C5 | O17 | doub | 1.22Å | 1.23Å | |
| N6 | N7 | sing | 1.28Å | 1.37Å | Aromatic |
| N6 | C26 | sing | 1.46Å | 1.47Å | |
| N7 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N14 | sing | 1.39Å | 1.40Å | |
| C11 | N25 | sing | 1.35Å | 1.33Å | |
| C11 | O21 | doub | 1.22Å | 1.24Å | |
| C12 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C16 | sing | 1.53Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.50Å | |
| N14 | C22 | sing | 1.40Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| N18 | C28 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| N19 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| N25 | C31 | sing | 1.46Å | 1.45Å | |
| C26 | C30 | sing | 1.53Å | 1.52Å | |
| O29 | C30 | sing | 1.43Å | 1.41Å | |
| O29 | C32 | sing | 1.43Å | 1.43Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| C9 | H34 | sing | 1.08Å | 1.08Å | |
| N14 | H36 | sing | 0.97Å | 1.00Å | |
| N25 | H44 | sing | 0.97Å | 1.00Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | H55 | 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) |
| C2 | C1 | N8 | 122.0° | 127.4° |
| C2 | C1 | C9 | 106.8° | 105.2° |
| C1 | C2 | C11 | 126.7° | 127.0° |
| C1 | C2 | N6 | 105.7° | 106.0° |
| N8 | C1 | C9 | 131.2° | 127.4° |
| C1 | N8 | C5 | 124.9° | 120.0° |
| C1 | N8 | H33 | 117.6° | 119.9° |
| C1 | C9 | N7 | 110.7° | 107.9° |
| C1 | C9 | H34 | 124.6° | 126.0° |
| C11 | C2 | N6 | 127.6° | 127.0° |
| C2 | C11 | N25 | 117.5° | 120.0° |
| C2 | C11 | O21 | 119.5° | 120.0° |
| C2 | N6 | N7 | 111.6° | 109.7° |
| C2 | N6 | C26 | 128.8° | 125.2° |
| C10 | C3 | N4 | 122.4° | 120.4° |
| C10 | C3 | C5 | 121.7° | 119.8° |
| C3 | C10 | C20 | 117.5° | 118.9° |
| C3 | C10 | N14 | 118.8° | 120.5° |
| N4 | C3 | C5 | 115.9° | 119.8° |
| C3 | N4 | C12 | 118.7° | 121.7° |
| C3 | C5 | N8 | 114.1° | 120.0° |
| C3 | C5 | O17 | 121.6° | 120.0° |
| N4 | C12 | C23 | 122.5° | 121.1° |
| N4 | C12 | C13 | 114.8° | 119.4° |
| N8 | C5 | O17 | 124.0° | 120.0° |
| C5 | N8 | H33 | 117.5° | 120.0° |
| N7 | N6 | C26 | 119.6° | 125.1° |
| N6 | N7 | C9 | 105.2° | 111.2° |
| N6 | C26 | C30 | 112.9° | 109.5° |
| N6 | C26 | H46 | 108.6° | 109.5° |
| N6 | C26 | H45 | 108.6° | 109.5° |
| N7 | C9 | H34 | 124.7° | 126.1° |
| C20 | C10 | N14 | 123.7° | 120.6° |
| C10 | C20 | C23 | 119.7° | 118.4° |
| C10 | C20 | H41 | 120.1° | 120.8° |
| C10 | N14 | C22 | 127.8° | 120.0° |
| C10 | N14 | H36 | 116.1° | 120.0° |
| N25 | C11 | O21 | 122.9° | 120.0° |
| C11 | N25 | C31 | 122.3° | 120.0° |
| C11 | N25 | H44 | 118.9° | 120.0° |
| C23 | C12 | C13 | 122.6° | 119.4° |
| C12 | C23 | C20 | 119.2° | 119.5° |
| C12 | C23 | H42 | 120.4° | 120.3° |
| C12 | C13 | C16 | 116.5° | 117.5° |
| C12 | C13 | C15 | 121.8° | 117.5° |
| C12 | C13 | H35 | 115.8° | 115.5° |
| C16 | C13 | C15 | 58.9° | 60.0° |
| C13 | C16 | C15 | 60.6° | 60.0° |
| C16 | C13 | H35 | 115.8° | 117.5° |
| C13 | C16 | H40 | 119.9° | 117.5° |
| C13 | C16 | H39 | 119.9° | 117.5° |
| C13 | C15 | C16 | 60.5° | 60.0° |
| C15 | C13 | H35 | 115.8° | 117.6° |
| C13 | C15 | H37 | 119.9° | 117.4° |
| C13 | C15 | H38 | 119.9° | 117.5° |
| N14 | C22 | C27 | 122.6° | 120.9° |
| N14 | C22 | C28 | 122.0° | 120.8° |
| C22 | N14 | H36 | 116.1° | 120.0° |
| C16 | C15 | H37 | 119.9° | 117.5° |
| C16 | C15 | H38 | 119.9° | 117.6° |
| C15 | C16 | H40 | 119.9° | 117.5° |
| C15 | C16 | H39 | 119.9° | 117.6° |
| C28 | N18 | C24 | 115.9° | 120.9° |
| N18 | C28 | C22 | 123.0° | 119.0° |
| N18 | C28 | H48 | 118.5° | 120.5° |
| N18 | C24 | N19 | 127.2° | 122.0° |
| N18 | C24 | H43 | 116.4° | 119.1° |
| C24 | N19 | C27 | 115.5° | 120.9° |
| N19 | C24 | H43 | 116.4° | 119.0° |
| N19 | C27 | C22 | 123.1° | 119.0° |
| N19 | C27 | H47 | 118.5° | 120.5° |
| C23 | C20 | H41 | 120.1° | 120.8° |
| C20 | C23 | H42 | 120.4° | 120.3° |
| C27 | C22 | C28 | 115.4° | 118.3° |
| C22 | C27 | H47 | 118.5° | 120.5° |
| C22 | C28 | H48 | 118.5° | 120.5° |
| C31 | N25 | H44 | 118.8° | 120.0° |
| N25 | C31 | H53 | 109.5° | 109.5° |
| N25 | C31 | H52 | 109.5° | 109.5° |
| N25 | C31 | H51 | 109.4° | 109.5° |
| C26 | C30 | O29 | 109.0° | 109.5° |
| C30 | C26 | H46 | 108.6° | 109.5° |
| C30 | C26 | H45 | 108.6° | 109.5° |
| C26 | C30 | H50 | 109.6° | 109.5° |
| C26 | C30 | H49 | 109.6° | 109.5° |
| C30 | O29 | C32 | 116.5° | 114.0° |
| O29 | C30 | H50 | 109.6° | 109.4° |
| O29 | C30 | H49 | 109.6° | 109.5° |
| O29 | C32 | H56 | 109.5° | 109.4° |
| O29 | C32 | H55 | 109.5° | 109.5° |
| O29 | C32 | H54 | 109.5° | 109.5° |
| H37 | C15 | H38 | 109.5° | 115.6° |
| H40 | C16 | H39 | 109.5° | 115.5° |
| H46 | C26 | H45 | 109.5° | 109.5° |
| H50 | C30 | H49 | 109.5° | 109.5° |
| H53 | C31 | H52 | 109.5° | 109.5° |
| H53 | C31 | H51 | 109.5° | 109.4° |
| H52 | C31 | H51 | 109.5° | 109.4° |
| H56 | C32 | H55 | 109.5° | 109.5° |
| H56 | C32 | H54 | 109.5° | 109.5° |
| H55 | C32 | H54 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N8 | C9 | 178.3° | 179.7° |
| C1 | C2 | C11 | N6 | 176.9° | 179.9° |
| C2 | C1 | N8 | C5 | 160.3° | 180.0° |
| C1 | C2 | N6 | N7 | 0.7° | 0.0° |
| C1 | C2 | N6 | C26 | 178.0° | 180.0° |
| C2 | C1 | C9 | N7 | 1.2° | 0.5° |
| C1 | C2 | C11 | N25 | 146.7° | 94.0° |
| C1 | C2 | C11 | O21 | 29.9° | 86.0° |
| C2 | C1 | N8 | H33 | 19.7° | 0.0° |
| C2 | C1 | C9 | H34 | 178.8° | 179.9° |
| N8 | C1 | C2 | C11 | 2.8° | 0.1° |
| N8 | C1 | C2 | N6 | 179.7° | 180.0° |
| C1 | N8 | C5 | C3 | 175.3° | 180.0° |
| C1 | N8 | C5 | H33 | 180.0° | 180.0° |
| C1 | N8 | C5 | O17 | 0.6° | 0.0° |
| N8 | C1 | C9 | N7 | 179.7° | 179.8° |
| N8 | C1 | C9 | H34 | 0.3° | 0.3° |
| C9 | C1 | C2 | C11 | 178.5° | 179.7° |
| C9 | C1 | C2 | N6 | 1.1° | 0.2° |
| C9 | C1 | N8 | C5 | 17.9° | 0.3° |
| C1 | C9 | N7 | N6 | 0.8° | 0.5° |
| C1 | C9 | N7 | H34 | 180.0° | 179.5° |
| C9 | C1 | N8 | H33 | 162.0° | 179.7° |
| C11 | C2 | N6 | N7 | 178.0° | 180.0° |
| C11 | C2 | N6 | C26 | 0.6° | 0.0° |
| C2 | C11 | N25 | O21 | 176.4° | 180.0° |
| C2 | C11 | N25 | C31 | 168.7° | 175.3° |
| C2 | C11 | N25 | H44 | 11.3° | 4.7° |
| C2 | N6 | N7 | C26 | 178.8° | 180.0° |
| C2 | N6 | N7 | C9 | 0.1° | 0.3° |
| N6 | C2 | C11 | N25 | 36.5° | 85.9° |
| N6 | C2 | C11 | O21 | 147.0° | 94.1° |
| C2 | N6 | C26 | C30 | 101.9° | 95.2° |
| C2 | N6 | C26 | H46 | 137.6° | 144.8° |
| C2 | N6 | C26 | H45 | 18.6° | 24.8° |
| C10 | C3 | N4 | C5 | 177.2° | 179.9° |
| C10 | C3 | N4 | C12 | 0.4° | 0.6° |
| C10 | C3 | C5 | N8 | 168.5° | 177.7° |
| C10 | C3 | C5 | O17 | 6.4° | 2.4° |
| C3 | C10 | C20 | N14 | 178.0° | 179.7° |
| C3 | C10 | N14 | C22 | 163.7° | 79.6° |
| C3 | C10 | C20 | C23 | 0.5° | 0.3° |
| C3 | C10 | C20 | H41 | 179.5° | 179.7° |
| C3 | C10 | N14 | H36 | 16.3° | 100.5° |
| N4 | C3 | C5 | N8 | 8.7° | 2.3° |
| N4 | C3 | C5 | O17 | 176.4° | 177.7° |
| N4 | C3 | C10 | C20 | 1.0° | 0.0° |
| N4 | C3 | C10 | N14 | 179.0° | 179.7° |
| C3 | N4 | C12 | C23 | 0.6° | 0.9° |
| C3 | N4 | C12 | C13 | 179.4° | 180.0° |
| C5 | C3 | N4 | C12 | 177.6° | 179.4° |
| C3 | C5 | N8 | O17 | 174.7° | 180.0° |
| C5 | C3 | C10 | C20 | 178.0° | 180.0° |
| C5 | C3 | C10 | N14 | 3.9° | 0.2° |
| C3 | C5 | N8 | H33 | 4.7° | 0.0° |
| N4 | C12 | C23 | C13 | 178.7° | 179.1° |
| N4 | C12 | C13 | C16 | 55.4° | 95.0° |
| N4 | C12 | C13 | C15 | 12.9° | 163.6° |
| N4 | C12 | C23 | C20 | 1.0° | 0.6° |
| N4 | C12 | C13 | H35 | 163.2° | 50.7° |
| N4 | C12 | C23 | H42 | 179.0° | 179.4° |
| O17 | C5 | N8 | H33 | 179.4° | 180.0° |
| N7 | N6 | C26 | C30 | 79.5° | 84.8° |
| N7 | N6 | C26 | H46 | 41.0° | 35.2° |
| N7 | N6 | C26 | H45 | 160.0° | 155.2° |
| N6 | N7 | C9 | H34 | 179.2° | 180.0° |
| C26 | N6 | N7 | C9 | 178.9° | 179.7° |
| N6 | C26 | C30 | H46 | 120.5° | 120.0° |
| N6 | C26 | C30 | H45 | 120.5° | 120.0° |
| N6 | C26 | C30 | O29 | 82.0° | 180.0° |
| N6 | C26 | H46 | H45 | 118.4° | 120.0° |
| N6 | C26 | C30 | H50 | 37.9° | 60.0° |
| N6 | C26 | C30 | H49 | 158.1° | 60.0° |
| C10 | C20 | C23 | C12 | 0.4° | 0.0° |
| C20 | C10 | N14 | C22 | 14.3° | 100.2° |
| C10 | C20 | C23 | H41 | 180.0° | 180.0° |
| C10 | C20 | C23 | H42 | 179.6° | 180.0° |
| C20 | C10 | N14 | H36 | 165.7° | 79.8° |
| C10 | N14 | C22 | H36 | 180.0° | 180.0° |
| N14 | C10 | C20 | C23 | 178.5° | 180.0° |
| C10 | N14 | C22 | C27 | 158.1° | 179.1° |
| C10 | N14 | C22 | C28 | 19.6° | 0.7° |
| N14 | C10 | C20 | H41 | 1.5° | 0.0° |
| C11 | N25 | C31 | H44 | 180.0° | 180.0° |
| C11 | N25 | C31 | H53 | 180.0° | 180.0° |
| C11 | N25 | C31 | H52 | 60.0° | 60.0° |
| C11 | N25 | C31 | H51 | 60.0° | 60.0° |
| O21 | C11 | N25 | C31 | 14.8° | 4.7° |
| O21 | C11 | N25 | H44 | 165.2° | 175.3° |
| C23 | C12 | C13 | C16 | 123.4° | 84.1° |
| C23 | C12 | C13 | C15 | 168.3° | 15.5° |
| C12 | C23 | C20 | H42 | 180.0° | 179.9° |
| C23 | C12 | C13 | H35 | 18.0° | 130.2° |
| C12 | C23 | C20 | H41 | 179.6° | 180.0° |
| C12 | C13 | C16 | C15 | 112.7° | 107.5° |
| C12 | C13 | C16 | H35 | 141.4° | 145.0° |
| C12 | C13 | C15 | H35 | 150.3° | 145.0° |
| C13 | C12 | C23 | C20 | 179.7° | 179.6° |
| C12 | C13 | C15 | H37 | 146.5° | 145.0° |
| C12 | C13 | C15 | H38 | 5.8° | 0.0° |
| C12 | C13 | C16 | H40 | 3.1° | 0.0° |
| C12 | C13 | C16 | H39 | 137.7° | 145.0° |
| C13 | C12 | C23 | H42 | 0.3° | 0.3° |
| C16 | C13 | C15 | H35 | 105.9° | 107.5° |
| C13 | C16 | C15 | H40 | 109.6° | 107.5° |
| C13 | C16 | C15 | H39 | 109.6° | 107.5° |
| C16 | C13 | C15 | H37 | 109.6° | 107.5° |
| C16 | C13 | C15 | H38 | 109.6° | 107.5° |
| C13 | C16 | H40 | H39 | 144.4° | 145.7° |
| C13 | C15 | H37 | H38 | 144.4° | 145.6° |
| N14 | C22 | C28 | N18 | 176.6° | 179.7° |
| N14 | C22 | C27 | N19 | 177.0° | 179.7° |
| N14 | C22 | C27 | C28 | 177.9° | 179.8° |
| N14 | C22 | C27 | H47 | 3.0° | 0.2° |
| N14 | C22 | C28 | H48 | 3.4° | 0.2° |
| C16 | C15 | H37 | H38 | 144.5° | 145.8° |
| C15 | C16 | H40 | H39 | 144.4° | 145.7° |
| C28 | N18 | C24 | N19 | 1.2° | 0.1° |
| N18 | C28 | C22 | C27 | 1.3° | 0.1° |
| N18 | C28 | C22 | H48 | 180.0° | 179.9° |
| C28 | N18 | C24 | H43 | 178.8° | 180.0° |
| N18 | C24 | N19 | H43 | 180.0° | 179.9° |
| N18 | C24 | N19 | C27 | 0.8° | 0.1° |
| C24 | N18 | C28 | C22 | 1.4° | 0.1° |
| C24 | N18 | C28 | H48 | 178.6° | 180.0° |
| C24 | N19 | C27 | C22 | 0.7° | 0.1° |
| C24 | N19 | C27 | H47 | 179.3° | 180.0° |
| N19 | C27 | C22 | H47 | 180.0° | 179.9° |
| N19 | C27 | C22 | C28 | 0.9° | 0.1° |
| C27 | N19 | C24 | H43 | 179.2° | 180.0° |
| C27 | C22 | C28 | H48 | 178.7° | 180.0° |
| C27 | C22 | N14 | H36 | 21.9° | 0.9° |
| C28 | C22 | C27 | H47 | 179.1° | 180.0° |
| C28 | C22 | N14 | H36 | 160.4° | 179.3° |
| N25 | C31 | H53 | H52 | 120.0° | 120.1° |
| N25 | C31 | H53 | H51 | 120.0° | 120.0° |
| N25 | C31 | H52 | H51 | 120.0° | 120.0° |
| C26 | C30 | O29 | H50 | 119.9° | 120.0° |
| C26 | C30 | O29 | H49 | 119.9° | 120.0° |
| C26 | C30 | O29 | C32 | 175.4° | 180.0° |
| C30 | C26 | H46 | H45 | 118.4° | 120.0° |
| C26 | C30 | H50 | H49 | 120.2° | 120.0° |
| O29 | C30 | C26 | H46 | 157.5° | 60.0° |
| O29 | C30 | C26 | H45 | 38.5° | 60.0° |
| O29 | C30 | H50 | H49 | 120.2° | 120.0° |
| C30 | O29 | C32 | H56 | 180.0° | 60.0° |
| C30 | O29 | C32 | H55 | 60.0° | 60.0° |
| C30 | O29 | C32 | H54 | 60.0° | 180.0° |
| C32 | O29 | C30 | H50 | 64.7° | 60.0° |
| C32 | O29 | C30 | H49 | 55.5° | 60.0° |
| O29 | C32 | H56 | H55 | 120.0° | 120.0° |
| O29 | C32 | H56 | H54 | 120.0° | 120.0° |
| O29 | C32 | H55 | H54 | 120.0° | 120.0° |
| H35 | C13 | C15 | H37 | 3.8° | 0.0° |
| H35 | C13 | C15 | H38 | 144.5° | 145.0° |
| H35 | C13 | C16 | H40 | 144.5° | 145.0° |
| H35 | C13 | C16 | H39 | 3.7° | 0.0° |
| H37 | C15 | C16 | H40 | 140.8° | 145.1° |
| H37 | C15 | C16 | H39 | 0.0° | 0.1° |
| H38 | C15 | C16 | H40 | 0.0° | 0.0° |
| H38 | C15 | C16 | H39 | 140.8° | 145.0° |
| H41 | C20 | C23 | H42 | 0.4° | 0.1° |
| H46 | C26 | C30 | H50 | 82.6° | 180.0° |
| H46 | C26 | C30 | H49 | 37.6° | 60.0° |
| H45 | C26 | C30 | H50 | 158.4° | 60.0° |
| H45 | C26 | C30 | H49 | 81.5° | 180.0° |
| H44 | N25 | C31 | H53 | 0.0° | 0.0° |
| H44 | N25 | C31 | H52 | 120.0° | 120.0° |
| H44 | N25 | C31 | H51 | 120.0° | 120.0° |
| H53 | C31 | H52 | H51 | 120.0° | 119.9° |
| H56 | C32 | H55 | H54 | 120.0° | 120.1° |
