4YD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.50Å | |
| C9 | N8 | sing | 1.47Å | 1.47Å | |
| C12 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N15 | sing | 1.47Å | 1.50Å | |
| C14 | N15 | sing | 1.47Å | 1.49Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| N15 | H37 | sing | 1.01Å | 1.00Å | |
| N15 | H36 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 104.7° | 101.6° |
| C10 | C11 | C12 | 104.1° | 103.0° |
| C11 | C10 | H27 | 110.6° | 111.0° |
| C11 | C10 | H26 | 110.6° | 111.0° |
| C10 | C11 | H28 | 110.8° | 110.7° |
| C10 | C11 | H29 | 110.8° | 110.7° |
| C10 | C9 | N8 | 103.4° | 104.8° |
| C9 | C10 | H27 | 110.7° | 111.0° |
| C9 | C10 | H26 | 110.7° | 111.0° |
| C10 | C9 | H25 | 111.0° | 110.4° |
| C10 | C9 | H24 | 111.0° | 110.4° |
| C11 | C12 | N8 | 103.1° | 107.3° |
| C12 | C11 | H28 | 110.8° | 110.8° |
| C12 | C11 | H29 | 110.8° | 110.7° |
| C11 | C12 | H30 | 111.0° | 109.9° |
| C11 | C12 | H31 | 111.0° | 109.9° |
| C9 | N8 | C12 | 111.8° | 108.7° |
| C9 | N8 | C6 | 121.0° | 125.6° |
| N8 | C9 | H25 | 111.0° | 110.4° |
| N8 | C9 | H24 | 111.0° | 110.3° |
| C12 | N8 | C6 | 127.1° | 125.7° |
| N8 | C12 | H30 | 111.1° | 109.9° |
| N8 | C12 | H31 | 111.1° | 109.9° |
| N8 | C6 | O7 | 121.0° | 119.9° |
| N8 | C6 | C5 | 117.4° | 120.0° |
| O7 | C6 | C5 | 121.6° | 120.1° |
| C6 | C5 | N4 | 117.0° | 109.5° |
| C6 | C5 | H23 | 107.5° | 109.5° |
| C6 | C5 | H22 | 107.5° | 109.6° |
| C5 | N4 | C3 | 113.3° | 111.0° |
| C5 | N4 | C13 | 113.5° | 111.0° |
| N4 | C5 | H23 | 107.6° | 109.5° |
| N4 | C5 | H22 | 107.6° | 109.4° |
| C3 | N4 | C13 | 110.4° | 110.8° |
| N4 | C3 | C2 | 113.5° | 109.3° |
| N4 | C3 | H20 | 108.5° | 109.5° |
| N4 | C3 | H21 | 108.5° | 109.6° |
| N4 | C13 | C14 | 110.3° | 109.4° |
| N4 | C13 | H33 | 109.3° | 109.4° |
| N4 | C13 | H32 | 109.3° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| C3 | C2 | N15 | 109.0° | 109.5° |
| C3 | C2 | H19 | 108.9° | 109.5° |
| C2 | C3 | H20 | 108.4° | 109.4° |
| C2 | C3 | H21 | 108.5° | 109.5° |
| C13 | C14 | N15 | 110.2° | 109.5° |
| C14 | C13 | H33 | 109.3° | 109.5° |
| C14 | C13 | H32 | 109.2° | 109.5° |
| C13 | C14 | H34 | 109.3° | 109.5° |
| C13 | C14 | H35 | 109.3° | 109.4° |
| C1 | C2 | N15 | 109.4° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C1 | C2 | H19 | 109.0° | 109.4° |
| C2 | N15 | C14 | 113.3° | 109.6° |
| N15 | C2 | H19 | 109.2° | 109.4° |
| C2 | N15 | H37 | 108.5° | 109.5° |
| C2 | N15 | H36 | 108.5° | 109.5° |
| N15 | C14 | H34 | 109.3° | 109.5° |
| N15 | C14 | H35 | 109.3° | 109.5° |
| C14 | N15 | H37 | 108.5° | 109.5° |
| C14 | N15 | H36 | 108.5° | 109.5° |
| H16 | C1 | H18 | 109.4° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C1 | H17 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 109.5° |
| H23 | C5 | H22 | 109.5° | 109.4° |
| H27 | C10 | H26 | 109.5° | 111.0° |
| H28 | C11 | H29 | 109.5° | 110.7° |
| H30 | C12 | H31 | 109.5° | 110.0° |
| H33 | C13 | H32 | 109.5° | 109.6° |
| H34 | C14 | H35 | 109.5° | 109.4° |
| H25 | C9 | H24 | 109.5° | 110.4° |
| H37 | N15 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H27 | 119.2° | 118.0° |
| C11 | C10 | C9 | H26 | 119.2° | 118.1° |
| C10 | C11 | C12 | H28 | 119.1° | 118.4° |
| C10 | C11 | C12 | H29 | 119.1° | 118.4° |
| C11 | C10 | C9 | N8 | 25.3° | 37.1° |
| C10 | C11 | C12 | N8 | 32.3° | 22.2° |
| C11 | C10 | H27 | H26 | 122.2° | 123.9° |
| C10 | C11 | H28 | H29 | 122.5° | 123.2° |
| C10 | C11 | C12 | H30 | 151.3° | 97.3° |
| C10 | C11 | C12 | H31 | 86.7° | 141.6° |
| C11 | C10 | C9 | H25 | 144.3° | 81.8° |
| C11 | C10 | C9 | H24 | 93.7° | 155.8° |
| C9 | C10 | C11 | C12 | 36.3° | 35.5° |
| C10 | C9 | N8 | H25 | 119.0° | 118.9° |
| C10 | C9 | N8 | H24 | 119.0° | 118.8° |
| C10 | C9 | N8 | C12 | 5.1° | 24.2° |
| C10 | C9 | N8 | C6 | 171.9° | 155.8° |
| C9 | C10 | H27 | H26 | 122.3° | 123.9° |
| C9 | C10 | C11 | H28 | 82.8° | 154.0° |
| C9 | C10 | C11 | H29 | 155.5° | 82.9° |
| C10 | C9 | H25 | H24 | 122.9° | 122.3° |
| C11 | C12 | N8 | C9 | 17.1° | 1.1° |
| C11 | C12 | N8 | H30 | 119.0° | 119.4° |
| C11 | C12 | N8 | H31 | 119.0° | 119.4° |
| C11 | C12 | N8 | C6 | 166.2° | 178.9° |
| C12 | C11 | C10 | H27 | 82.9° | 153.5° |
| C12 | C11 | C10 | H26 | 155.6° | 82.6° |
| C12 | C11 | H28 | H29 | 122.5° | 123.3° |
| C11 | C12 | H30 | H31 | 122.9° | 121.1° |
| C9 | N8 | C12 | C6 | 176.8° | 180.0° |
| C9 | N8 | C6 | O7 | 9.2° | 180.0° |
| C9 | N8 | C6 | C5 | 170.9° | 0.0° |
| N8 | C9 | C10 | H27 | 93.9° | 155.1° |
| N8 | C9 | C10 | H26 | 144.5° | 81.0° |
| C9 | N8 | C12 | H30 | 136.0° | 120.5° |
| C9 | N8 | C12 | H31 | 101.9° | 118.3° |
| N8 | C9 | H25 | H24 | 122.8° | 122.3° |
| C12 | N8 | C6 | O7 | 167.4° | 0.0° |
| C12 | N8 | C6 | C5 | 12.6° | 179.9° |
| N8 | C12 | C11 | H28 | 86.8° | 140.5° |
| N8 | C12 | C11 | H29 | 151.5° | 96.2° |
| N8 | C12 | H30 | H31 | 123.0° | 121.1° |
| C12 | N8 | C9 | H25 | 124.2° | 94.7° |
| C12 | N8 | C9 | H24 | 113.9° | 143.0° |
| N8 | C6 | O7 | C5 | 179.9° | 180.0° |
| N8 | C6 | C5 | N4 | 169.0° | 180.0° |
| N8 | C6 | C5 | H23 | 69.9° | 60.0° |
| N8 | C6 | C5 | H22 | 47.9° | 60.0° |
| C6 | N8 | C12 | H30 | 47.2° | 59.5° |
| C6 | N8 | C12 | H31 | 74.9° | 61.7° |
| C6 | N8 | C9 | H25 | 52.8° | 85.3° |
| C6 | N8 | C9 | H24 | 69.1° | 37.0° |
| O7 | C6 | C5 | N4 | 10.9° | 0.0° |
| O7 | C6 | C5 | H23 | 110.2° | 120.0° |
| O7 | C6 | C5 | H22 | 132.1° | 120.0° |
| C6 | C5 | N4 | H23 | 121.1° | 120.0° |
| C6 | C5 | N4 | H22 | 121.1° | 120.1° |
| C6 | C5 | N4 | C3 | 51.6° | 170.0° |
| C6 | C5 | N4 | C13 | 75.3° | 66.3° |
| C6 | C5 | H23 | H22 | 116.5° | 120.1° |
| C5 | N4 | C3 | C13 | 128.6° | 123.8° |
| C5 | N4 | C3 | C2 | 173.8° | 177.6° |
| C5 | N4 | C13 | C14 | 172.3° | 177.6° |
| C5 | N4 | C3 | H20 | 53.2° | 62.5° |
| C5 | N4 | C3 | H21 | 65.6° | 57.6° |
| N4 | C5 | H23 | H22 | 116.6° | 119.9° |
| C5 | N4 | C13 | H33 | 67.6° | 62.5° |
| C5 | N4 | C13 | H32 | 52.2° | 57.6° |
| N4 | C3 | C2 | H20 | 120.6° | 120.0° |
| N4 | C3 | C2 | H21 | 120.6° | 120.0° |
| C3 | N4 | C13 | C14 | 59.3° | 58.5° |
| N4 | C3 | C2 | C1 | 173.1° | 179.2° |
| N4 | C3 | C2 | N15 | 52.3° | 59.2° |
| N4 | C3 | C2 | H19 | 66.8° | 60.8° |
| N4 | C3 | H20 | H21 | 118.2° | 120.1° |
| C3 | N4 | C5 | H23 | 172.7° | 70.0° |
| C3 | N4 | C5 | H22 | 69.5° | 49.9° |
| C3 | N4 | C13 | H33 | 60.8° | 61.4° |
| C3 | N4 | C13 | H32 | 179.4° | 178.5° |
| C13 | N4 | C3 | C2 | 57.6° | 58.6° |
| N4 | C13 | C14 | H33 | 120.1° | 119.9° |
| N4 | C13 | C14 | H32 | 120.1° | 120.0° |
| N4 | C13 | C14 | N15 | 58.2° | 59.1° |
| C13 | N4 | C3 | H20 | 178.2° | 61.4° |
| C13 | N4 | C3 | H21 | 63.0° | 178.5° |
| C13 | N4 | C5 | H23 | 45.8° | 53.7° |
| C13 | N4 | C5 | H22 | 163.6° | 173.7° |
| N4 | C13 | H33 | H32 | 119.7° | 120.1° |
| N4 | C13 | C14 | H34 | 178.3° | 179.2° |
| N4 | C13 | C14 | H35 | 61.9° | 60.8° |
| C3 | C2 | C1 | N15 | 120.5° | 120.0° |
| C3 | C2 | C1 | H19 | 120.1° | 120.1° |
| C3 | C2 | N15 | H19 | 118.9° | 120.0° |
| C3 | C2 | N15 | C14 | 51.3° | 60.7° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | H18 | 60.0° | 60.0° |
| C3 | C2 | C1 | H17 | 60.0° | 60.0° |
| C2 | C3 | H20 | H21 | 118.2° | 120.0° |
| C3 | C2 | N15 | H37 | 171.9° | 179.2° |
| C3 | C2 | N15 | H36 | 69.3° | 59.3° |
| C13 | C14 | N15 | C2 | 55.2° | 60.7° |
| C13 | C14 | N15 | H34 | 120.1° | 120.1° |
| C13 | C14 | N15 | H35 | 120.1° | 120.0° |
| C14 | C13 | H33 | H32 | 119.6° | 120.1° |
| C13 | C14 | H34 | H35 | 119.7° | 119.9° |
| C13 | C14 | N15 | H37 | 175.8° | 179.2° |
| C13 | C14 | N15 | H36 | 65.4° | 59.3° |
| C1 | C2 | N15 | H19 | 119.2° | 119.9° |
| C1 | C2 | N15 | C14 | 173.2° | 179.3° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 119.9° |
| C2 | C1 | H18 | H17 | 120.0° | 120.0° |
| C1 | C2 | C3 | H20 | 66.3° | 59.2° |
| C1 | C2 | C3 | H21 | 52.5° | 60.8° |
| C1 | C2 | N15 | H37 | 66.2° | 59.2° |
| C1 | C2 | N15 | H36 | 52.7° | 60.7° |
| C2 | N15 | C14 | H37 | 120.6° | 120.0° |
| C2 | N15 | C14 | H36 | 120.6° | 120.1° |
| N15 | C2 | C1 | H16 | 59.5° | 60.0° |
| N15 | C2 | C1 | H18 | 179.5° | 180.0° |
| N15 | C2 | C1 | H17 | 60.5° | 60.0° |
| N15 | C2 | C3 | H20 | 172.9° | 60.8° |
| N15 | C2 | C3 | H21 | 68.3° | 179.2° |
| C2 | N15 | C14 | H34 | 175.3° | 179.2° |
| C2 | N15 | C14 | H35 | 64.9° | 59.3° |
| C2 | N15 | H37 | H36 | 118.3° | 119.9° |
| C14 | N15 | C2 | H19 | 67.6° | 59.3° |
| N15 | C14 | C13 | H33 | 61.9° | 60.7° |
| N15 | C14 | C13 | H32 | 178.3° | 179.1° |
| N15 | C14 | H34 | H35 | 119.7° | 120.0° |
| C14 | N15 | H37 | H36 | 118.2° | 120.0° |
| H16 | C1 | H18 | H17 | 119.9° | 120.1° |
| H16 | C1 | C2 | H19 | 59.9° | 60.0° |
| H18 | C1 | C2 | H19 | 60.1° | 60.1° |
| H17 | C1 | C2 | H19 | 179.8° | 179.9° |
| H19 | C2 | C3 | H20 | 53.8° | 179.2° |
| H19 | C2 | C3 | H21 | 172.6° | 59.2° |
| H19 | C2 | N15 | H37 | 53.0° | 60.7° |
| H19 | C2 | N15 | H36 | 171.8° | 179.4° |
| H27 | C10 | C11 | H28 | 158.0° | 88.0° |
| H27 | C10 | C11 | H29 | 36.2° | 35.1° |
| H27 | C10 | C9 | H25 | 25.1° | 36.2° |
| H27 | C10 | C9 | H24 | 147.1° | 86.2° |
| H26 | C10 | C11 | H28 | 36.4° | 35.9° |
| H26 | C10 | C11 | H29 | 85.3° | 159.0° |
| H26 | C10 | C9 | H25 | 96.4° | 160.1° |
| H26 | C10 | C9 | H24 | 25.5° | 37.7° |
| H28 | C11 | C12 | H30 | 32.2° | 21.1° |
| H28 | C11 | C12 | H31 | 154.2° | 100.0° |
| H29 | C11 | C12 | H30 | 89.6° | 144.3° |
| H29 | C11 | C12 | H31 | 32.5° | 23.2° |
| H33 | C13 | C14 | H34 | 58.2° | 59.3° |
| H33 | C13 | C14 | H35 | 178.0° | 179.3° |
| H32 | C13 | C14 | H34 | 61.6° | 60.8° |
| H32 | C13 | C14 | H35 | 58.2° | 59.1° |
| H34 | C14 | N15 | H37 | 64.1° | 59.2° |
| H34 | C14 | N15 | H36 | 54.7° | 60.7° |
| H35 | C14 | N15 | H37 | 55.7° | 60.8° |
| H35 | C14 | N15 | H36 | 174.5° | 179.3° |
