79I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C8 | sing | 1.51Å | 1.52Å | |
| C16 | N17 | doub | 1.28Å | 1.25Å | |
| C12 | C11 | sing | 1.55Å | 1.29Å | |
| C12 | N13 | sing | 1.47Å | 1.59Å | |
| C14 | C10 | sing | 1.51Å | 1.30Å | |
| C14 | N13 | sing | 1.34Å | 1.61Å | |
| C14 | O15 | doub | 1.21Å | 1.18Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N7 | sing | 1.47Å | 1.46Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N7 | H33 | sing | 1.01Å | 1.00Å | |
| N13 | H34 | sing | 0.97Å | 1.00Å | |
| N17 | H35 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 1.01Å | 1.00Å | |
| C11 | C10 | sing | 1.55Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C16 | N17 | 117.2° | 120.0° |
| C16 | C8 | C9 | 100.5° | 109.5° |
| C16 | C8 | N7 | 109.8° | 109.5° |
| C8 | C16 | H1 | 121.4° | 120.0° |
| C16 | C8 | H17 | 111.8° | 109.4° |
| N17 | C16 | H1 | 121.4° | 120.0° |
| C16 | N17 | H35 | 112.0° | 120.0° |
| C11 | C12 | N13 | 106.3° | 105.5° |
| C11 | C12 | H2 | 110.3° | 110.2° |
| C11 | C12 | H3 | 110.3° | 110.2° |
| C12 | C11 | H4 | 110.4° | 111.0° |
| C12 | C11 | H5 | 110.4° | 111.0° |
| C12 | C11 | C10 | 105.8° | 101.8° |
| C12 | N13 | C14 | 104.8° | 111.3° |
| N13 | C12 | H2 | 110.3° | 110.3° |
| N13 | C12 | H3 | 110.3° | 110.3° |
| C12 | N13 | H34 | 127.6° | 124.3° |
| C10 | C14 | N13 | 107.1° | 110.2° |
| C10 | C14 | O15 | 128.5° | 124.9° |
| C14 | C10 | C9 | 108.9° | 110.5° |
| C14 | C10 | H7 | 114.5° | 110.5° |
| C14 | C10 | C11 | 106.9° | 104.2° |
| N13 | C14 | O15 | 124.5° | 124.9° |
| C14 | N13 | H34 | 127.6° | 124.4° |
| C10 | C9 | C8 | 114.9° | 109.5° |
| C9 | C10 | H7 | 110.4° | 110.5° |
| C10 | C9 | H18 | 108.1° | 109.5° |
| C10 | C9 | H19 | 108.1° | 109.5° |
| C9 | C10 | C11 | 107.5° | 110.5° |
| C9 | C8 | N7 | 109.8° | 109.5° |
| C9 | C8 | H17 | 111.5° | 109.5° |
| C8 | C9 | H18 | 108.1° | 109.5° |
| C8 | C9 | H19 | 108.1° | 109.5° |
| N7 | C8 | H17 | 112.7° | 109.5° |
| C8 | N7 | H33 | 109.5° | 111.0° |
| C8 | N7 | H9 | 109.4° | 111.0° |
| H2 | C12 | H3 | 109.5° | 110.3° |
| H4 | C11 | H5 | 109.5° | 110.8° |
| H4 | C11 | C10 | 110.4° | 111.0° |
| H5 | C11 | C10 | 110.4° | 111.0° |
| H7 | C10 | C11 | 108.3° | 110.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H33 | N7 | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C16 | N17 | H1 | 180.0° | 179.9° |
| C16 | C8 | C9 | C10 | 176.2° | 64.4° |
| C16 | C8 | C9 | N7 | 115.6° | 120.0° |
| C16 | C8 | C9 | H17 | 118.7° | 120.0° |
| C16 | C8 | N7 | H17 | 125.4° | 120.0° |
| C16 | C8 | C9 | H18 | 63.0° | 55.6° |
| C16 | C8 | C9 | H19 | 55.4° | 175.6° |
| C16 | C8 | N7 | H33 | 180.0° | 65.6° |
| C8 | C16 | N17 | H35 | 180.0° | 180.0° |
| C16 | C8 | N7 | H9 | 60.0° | 170.4° |
| N17 | C16 | C8 | C9 | 94.3° | 120.0° |
| N17 | C16 | C8 | N7 | 150.0° | 0.1° |
| N17 | C16 | C8 | H17 | 24.1° | 120.1° |
| C11 | C12 | N13 | H2 | 119.5° | 119.0° |
| C11 | C12 | N13 | H3 | 119.5° | 119.0° |
| C12 | C11 | C10 | C14 | 30.5° | 24.8° |
| C11 | C12 | N13 | C14 | 20.9° | 17.0° |
| C12 | C11 | C10 | C9 | 147.3° | 93.9° |
| C11 | C12 | H2 | H3 | 121.5° | 121.9° |
| C12 | C11 | H4 | H5 | 121.7° | 123.8° |
| C12 | C11 | H4 | C10 | 116.6° | 112.4° |
| C12 | C11 | H5 | C10 | 116.6° | 112.4° |
| C12 | C11 | C10 | H7 | 93.4° | 143.5° |
| C11 | C12 | N13 | H34 | 159.1° | 162.9° |
| C12 | N13 | C14 | C10 | 0.3° | 0.4° |
| C12 | N13 | C14 | H34 | 180.0° | 179.9° |
| C12 | N13 | C14 | O15 | 180.0° | 179.7° |
| N13 | C12 | H2 | H3 | 121.5° | 122.0° |
| N13 | C12 | C11 | H4 | 148.1° | 92.7° |
| N13 | C12 | C11 | H5 | 90.7° | 143.6° |
| N13 | C12 | C11 | C10 | 28.7° | 25.4° |
| C10 | C14 | N13 | O15 | 179.7° | 179.9° |
| C14 | C10 | C9 | H7 | 126.5° | 122.7° |
| C14 | C10 | C9 | C11 | 115.5° | 114.7° |
| C14 | C10 | C9 | C8 | 177.0° | 65.9° |
| C14 | C10 | C11 | H4 | 150.0° | 93.3° |
| C14 | C10 | C11 | H5 | 88.8° | 142.9° |
| C14 | C10 | H7 | C11 | 119.3° | 114.8° |
| C14 | C10 | C9 | H18 | 62.1° | 174.1° |
| C14 | C10 | C9 | H19 | 56.3° | 54.1° |
| C10 | C14 | N13 | H34 | 179.7° | 179.5° |
| N13 | C14 | C10 | C9 | 131.1° | 102.4° |
| C14 | N13 | C12 | H2 | 140.4° | 102.0° |
| C14 | N13 | C12 | H3 | 98.6° | 136.0° |
| N13 | C14 | C10 | H7 | 104.8° | 134.9° |
| N13 | C14 | C10 | C11 | 15.3° | 16.2° |
| O15 | C14 | C10 | C9 | 48.5° | 77.7° |
| O15 | C14 | C10 | H7 | 75.6° | 45.0° |
| O15 | C14 | N13 | H34 | 0.1° | 0.4° |
| O15 | C14 | C10 | C11 | 164.4° | 163.7° |
| C10 | C9 | C8 | H18 | 120.8° | 120.0° |
| C10 | C9 | C8 | H19 | 120.8° | 120.0° |
| C10 | C9 | C8 | N7 | 60.6° | 175.6° |
| C9 | C10 | C11 | H4 | 93.2° | 148.0° |
| C9 | C10 | C11 | H5 | 27.9° | 24.3° |
| C9 | C10 | H7 | C11 | 117.4° | 122.6° |
| C10 | C9 | C8 | H17 | 65.1° | 55.6° |
| C10 | C9 | H18 | H19 | 117.6° | 120.0° |
| C9 | C8 | N7 | H17 | 125.0° | 120.0° |
| C9 | C8 | C16 | H1 | 85.7° | 60.2° |
| C8 | C9 | C10 | H7 | 50.5° | 56.7° |
| C8 | C9 | H18 | H19 | 117.5° | 120.0° |
| C9 | C8 | N7 | H33 | 70.4° | 54.5° |
| C9 | C8 | N7 | H9 | 169.6° | 69.5° |
| C8 | C9 | C10 | C11 | 67.4° | 179.3° |
| N7 | C8 | C16 | H1 | 30.0° | 179.8° |
| N7 | C8 | C9 | H18 | 178.6° | 64.4° |
| N7 | C8 | C9 | H19 | 60.2° | 55.6° |
| C8 | N7 | H33 | H9 | 120.0° | 124.0° |
| H1 | C16 | C8 | H17 | 155.9° | 59.8° |
| H1 | C16 | N17 | H35 | 0.0° | 0.2° |
| H2 | C12 | C11 | H4 | 92.4° | 148.2° |
| H2 | C12 | C11 | H5 | 28.8° | 24.6° |
| H2 | C12 | N13 | H34 | 39.6° | 78.1° |
| H2 | C12 | C11 | C10 | 148.2° | 93.6° |
| H3 | C12 | C11 | H4 | 28.6° | 26.3° |
| H3 | C12 | C11 | H5 | 149.8° | 97.4° |
| H3 | C12 | N13 | H34 | 81.4° | 44.0° |
| H3 | C12 | C11 | C10 | 90.8° | 144.4° |
| H4 | C11 | H5 | C10 | 121.7° | 123.8° |
| H4 | C11 | C10 | H7 | 26.0° | 25.4° |
| H5 | C11 | C10 | H7 | 147.2° | 98.4° |
| H7 | C10 | C9 | H18 | 171.3° | 63.2° |
| H7 | C10 | C9 | H19 | 70.2° | 176.7° |
| H17 | C8 | C9 | H18 | 55.7° | 175.6° |
| H17 | C8 | C9 | H19 | 174.1° | 64.4° |
| H17 | C8 | N7 | H33 | 54.6° | 174.4° |
| H17 | C8 | N7 | H9 | 65.4° | 50.5° |
| H18 | C9 | C10 | C11 | 53.4° | 59.4° |
| H19 | C9 | C10 | C11 | 171.8° | 60.7° |
