IZN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C12 | sing | 1.52Å | 1.51Å | |
| C3 | C7 | sing | 1.52Å | 1.52Å | |
| C3 | C8 | doub | 1.30Å | 1.34Å | |
| C4 | C5 | sing | 1.52Å | 1.55Å | |
| C4 | C8 | sing | 1.52Å | 1.50Å | |
| C4 | C11 | sing | 1.52Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C6 | O3 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | doub | 1.30Å | 1.35Å | |
| C11 | C15 | sing | 1.52Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | O2 | sing | 1.45Å | 1.43Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | O2 | sing | 1.35Å | 1.36Å | |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 113.2° | 111.3° |
| C1 | N1 | C10 | 118.2° | 111.3° |
| N1 | C1 | C2 | 113.5° | 108.3° |
| N1 | C1 | H11C | 108.4° | 109.8° |
| N1 | C1 | H12C | 108.5° | 109.7° |
| C4 | N1 | C10 | 108.8° | 105.5° |
| N1 | C4 | C5 | 110.7° | 112.5° |
| N1 | C4 | C8 | 98.9° | 103.4° |
| N1 | C4 | C11 | 111.2° | 111.9° |
| N1 | C10 | C9 | 105.8° | 106.2° |
| N1 | C10 | H101 | 110.4° | 110.1° |
| N1 | C10 | H102 | 110.4° | 110.0° |
| C1 | C2 | C12 | 113.8° | 109.9° |
| C2 | C1 | H11C | 108.5° | 109.7° |
| C2 | C1 | H12C | 108.5° | 109.7° |
| C1 | C2 | H21C | 108.4° | 109.4° |
| C1 | C2 | H22C | 108.4° | 109.4° |
| C2 | C12 | C11 | 122.1° | 121.7° |
| C2 | C12 | C13 | 115.8° | 115.4° |
| C12 | C2 | H21C | 108.4° | 109.4° |
| C12 | C2 | H22C | 108.4° | 109.4° |
| C7 | C3 | C8 | 122.8° | 117.5° |
| C3 | C7 | C6 | 116.6° | 106.7° |
| C7 | C3 | H3 | 118.6° | 121.2° |
| C3 | C7 | H71C | 107.7° | 110.0° |
| C3 | C7 | H72C | 107.7° | 110.0° |
| C3 | C8 | C4 | 124.7° | 128.0° |
| C3 | C8 | C9 | 129.2° | 128.3° |
| C8 | C3 | H3 | 118.6° | 121.3° |
| C5 | C4 | C8 | 113.4° | 111.9° |
| C5 | C4 | C11 | 113.8° | 109.3° |
| C4 | C5 | C6 | 116.0° | 112.1° |
| C4 | C5 | H51C | 107.8° | 109.0° |
| C4 | C5 | H52C | 107.8° | 109.0° |
| C8 | C4 | C11 | 107.8° | 107.6° |
| C4 | C8 | C9 | 106.0° | 103.6° |
| C4 | C11 | C12 | 122.2° | 123.2° |
| C4 | C11 | C15 | 116.8° | 115.0° |
| C5 | C6 | C7 | 114.4° | 109.3° |
| C5 | C6 | O3 | 108.4° | 109.5° |
| C6 | C5 | H51C | 107.8° | 108.9° |
| C6 | C5 | H52C | 107.8° | 108.9° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C7 | C6 | O3 | 105.9° | 109.5° |
| C6 | C7 | H71C | 107.6° | 110.0° |
| C6 | C7 | H72C | 107.6° | 109.9° |
| C7 | C6 | H6 | 108.8° | 109.5° |
| C6 | O3 | C16 | 115.8° | 114.0° |
| O3 | C6 | H6 | 110.5° | 109.5° |
| C8 | C9 | C10 | 99.2° | 104.6° |
| C8 | C9 | H91C | 112.0° | 110.4° |
| C8 | C9 | H92C | 112.0° | 110.4° |
| C9 | C10 | H101 | 110.4° | 110.2° |
| C9 | C10 | H102 | 110.4° | 110.1° |
| C10 | C9 | H91C | 112.0° | 110.4° |
| C10 | C9 | H92C | 112.0° | 110.4° |
| C12 | C11 | C15 | 121.0° | 121.8° |
| C11 | C12 | C13 | 122.1° | 122.9° |
| C11 | C15 | C14 | 115.6° | 109.9° |
| C11 | C15 | H15 | 107.9° | 109.4° |
| C11 | C15 | H151 | 107.9° | 109.4° |
| C12 | C13 | O2 | 115.5° | 111.3° |
| C12 | C13 | H13 | 108.0° | 109.1° |
| C12 | C13 | H131 | 107.9° | 109.1° |
| C13 | O2 | C14 | 124.7° | 113.8° |
| O2 | C13 | H13 | 107.9° | 109.1° |
| O2 | C13 | H131 | 107.9° | 109.1° |
| C15 | C14 | O1 | 119.1° | 122.0° |
| C15 | C14 | O2 | 118.5° | 116.0° |
| C14 | C15 | H15 | 107.9° | 109.4° |
| C14 | C15 | H151 | 107.9° | 109.4° |
| O1 | C14 | O2 | 122.4° | 122.0° |
| O3 | C16 | H161 | 109.5° | 109.5° |
| O3 | C16 | H162 | 109.5° | 109.5° |
| O3 | C16 | H163 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.7° |
| H101 | C10 | H102 | 109.5° | 110.2° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 110.1° |
| H51C | C5 | H52C | 109.5° | 108.9° |
| H91C | C9 | H92C | 109.5° | 110.4° |
| H15 | C15 | H151 | 109.5° | 109.3° |
| H13 | C13 | H131 | 109.4° | 109.1° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | C10 | 133.7° | 120.9° |
| N1 | C1 | C2 | H11C | 120.6° | 119.7° |
| N1 | C1 | C2 | H12C | 120.6° | 119.7° |
| N1 | C1 | C2 | C12 | 30.9° | 52.9° |
| C1 | N1 | C4 | C5 | 76.6° | 78.8° |
| C1 | N1 | C4 | C8 | 164.1° | 160.2° |
| C1 | N1 | C4 | C11 | 51.0° | 44.7° |
| C1 | N1 | C10 | C9 | 136.5° | 144.7° |
| N1 | C1 | H11C | H12C | 118.2° | 120.6° |
| C1 | N1 | C10 | H101 | 104.1° | 96.1° |
| C1 | N1 | C10 | H102 | 17.1° | 25.5° |
| N1 | C1 | C2 | H21C | 89.8° | 67.2° |
| N1 | C1 | C2 | H22C | 151.5° | 173.0° |
| C4 | N1 | C1 | C2 | 56.2° | 67.2° |
| N1 | C4 | C8 | C3 | 134.0° | 136.3° |
| N1 | C4 | C5 | C8 | 110.1° | 116.0° |
| N1 | C4 | C5 | C11 | 126.1° | 125.0° |
| N1 | C4 | C8 | C11 | 115.8° | 118.6° |
| N1 | C4 | C5 | C6 | 146.6° | 98.7° |
| N1 | C4 | C8 | C9 | 45.9° | 39.4° |
| C4 | N1 | C10 | C9 | 5.5° | 23.8° |
| N1 | C4 | C11 | C12 | 23.1° | 10.5° |
| N1 | C4 | C11 | C15 | 156.5° | 170.5° |
| C4 | N1 | C1 | H11C | 176.8° | 173.2° |
| C4 | N1 | C1 | H12C | 64.4° | 52.5° |
| C4 | N1 | C10 | H101 | 124.9° | 143.1° |
| C4 | N1 | C10 | H102 | 113.9° | 95.3° |
| N1 | C4 | C5 | H51C | 92.4° | 140.7° |
| N1 | C4 | C5 | H52C | 25.7° | 21.9° |
| C10 | N1 | C1 | C2 | 72.8° | 50.2° |
| C10 | N1 | C4 | C5 | 149.7° | 160.3° |
| C10 | N1 | C4 | C8 | 30.4° | 39.3° |
| C10 | N1 | C4 | C11 | 82.7° | 76.2° |
| N1 | C10 | C9 | C8 | 21.8° | 0.9° |
| N1 | C10 | C9 | H101 | 119.4° | 119.2° |
| N1 | C10 | C9 | H102 | 119.4° | 119.1° |
| C10 | N1 | C1 | H11C | 47.8° | 69.4° |
| C10 | N1 | C1 | H12C | 166.6° | 169.9° |
| N1 | C10 | H101 | H102 | 121.7° | 121.5° |
| N1 | C10 | C9 | H91C | 96.5° | 117.9° |
| N1 | C10 | C9 | H92C | 140.2° | 119.7° |
| C1 | C2 | C12 | H21C | 120.6° | 120.1° |
| C1 | C2 | C12 | H22C | 120.6° | 120.1° |
| C1 | C2 | C12 | C11 | 3.3° | 20.5° |
| C1 | C2 | C12 | C13 | 176.5° | 160.4° |
| C2 | C1 | H11C | H12C | 118.2° | 120.6° |
| C1 | C2 | H21C | H22C | 118.0° | 119.8° |
| C2 | C12 | C11 | C4 | 0.2° | 0.9° |
| C2 | C12 | C11 | C13 | 179.8° | 179.0° |
| C2 | C12 | C11 | C15 | 179.8° | 178.0° |
| C2 | C12 | C13 | O2 | 175.8° | 163.1° |
| C12 | C2 | C1 | H11C | 151.4° | 172.7° |
| C12 | C2 | C1 | H12C | 89.8° | 66.7° |
| C12 | C2 | H21C | H22C | 118.1° | 119.8° |
| C2 | C12 | C13 | H13 | 54.9° | 76.4° |
| C2 | C12 | C13 | H131 | 63.3° | 42.7° |
| C7 | C3 | C8 | H3 | 180.0° | 180.0° |
| C7 | C3 | C8 | C4 | 0.0° | 4.9° |
| C3 | C7 | C6 | C5 | 22.9° | 65.2° |
| C3 | C7 | C6 | H71C | 121.0° | 119.3° |
| C3 | C7 | C6 | H72C | 121.0° | 119.2° |
| C3 | C7 | C6 | O3 | 142.2° | 54.8° |
| C7 | C3 | C8 | C9 | 179.9° | 169.8° |
| C3 | C7 | H71C | H72C | 116.8° | 121.4° |
| C3 | C7 | C6 | H6 | 99.0° | 174.9° |
| C3 | C8 | C4 | C5 | 16.7° | 15.0° |
| C3 | C8 | C4 | C9 | 179.9° | 175.7° |
| C3 | C8 | C4 | C11 | 110.3° | 105.1° |
| C8 | C3 | C7 | C6 | 3.1° | 35.0° |
| C3 | C8 | C9 | C10 | 137.5° | 151.5° |
| C8 | C3 | C7 | H71C | 117.9° | 154.4° |
| C8 | C3 | C7 | H72C | 124.1° | 84.2° |
| C3 | C8 | C9 | H91C | 104.2° | 89.7° |
| C3 | C8 | C9 | H92C | 19.2° | 32.7° |
| C5 | C4 | C8 | C11 | 127.0° | 120.0° |
| C4 | C5 | C6 | H51C | 120.9° | 120.7° |
| C4 | C5 | C6 | H52C | 120.9° | 120.7° |
| C4 | C5 | C6 | C7 | 40.0° | 56.7° |
| C4 | C5 | C6 | O3 | 157.9° | 63.2° |
| C5 | C4 | C8 | C9 | 163.2° | 160.8° |
| C5 | C4 | C11 | C12 | 102.8° | 114.8° |
| C5 | C4 | C11 | C15 | 77.6° | 64.1° |
| C4 | C5 | H51C | H52C | 117.0° | 118.8° |
| C4 | C5 | C6 | H6 | 81.9° | 176.6° |
| C8 | C4 | C5 | C6 | 36.5° | 17.3° |
| C4 | C8 | C9 | C10 | 42.4° | 24.3° |
| C8 | C4 | C11 | C12 | 130.5° | 123.5° |
| C8 | C4 | C11 | C15 | 49.1° | 57.6° |
| C4 | C8 | C3 | H3 | 180.0° | 175.1° |
| C8 | C4 | C5 | H51C | 157.4° | 103.4° |
| C8 | C4 | C5 | H52C | 84.5° | 137.9° |
| C4 | C8 | C9 | H91C | 75.9° | 94.5° |
| C4 | C8 | C9 | H92C | 160.7° | 143.0° |
| C11 | C4 | C5 | C6 | 87.3° | 136.3° |
| C11 | C4 | C8 | C9 | 69.8° | 79.2° |
| C4 | C11 | C12 | C15 | 179.6° | 178.9° |
| C4 | C11 | C12 | C13 | 180.0° | 178.1° |
| C4 | C11 | C15 | C14 | 175.6° | 168.8° |
| C11 | C4 | C5 | H51C | 33.7° | 15.7° |
| C11 | C4 | C5 | H52C | 151.8° | 103.1° |
| C4 | C11 | C15 | H15 | 54.7° | 71.1° |
| C4 | C11 | C15 | H151 | 63.5° | 48.6° |
| C5 | C6 | C7 | O3 | 119.3° | 119.9° |
| C5 | C6 | C7 | H6 | 121.9° | 120.0° |
| C5 | C6 | O3 | H6 | 119.2° | 120.1° |
| C5 | C6 | O3 | C16 | 134.5° | 150.0° |
| C5 | C6 | C7 | H71C | 98.1° | 175.5° |
| C5 | C6 | C7 | H72C | 143.9° | 54.1° |
| C6 | C5 | H51C | H52C | 117.0° | 118.6° |
| C7 | C6 | O3 | H6 | 117.7° | 120.1° |
| C7 | C6 | O3 | C16 | 102.4° | 90.2° |
| C6 | C7 | C3 | H3 | 176.9° | 145.0° |
| C6 | C7 | H71C | H72C | 116.8° | 121.3° |
| C7 | C6 | C5 | H51C | 160.9° | 64.0° |
| C7 | C6 | C5 | H52C | 81.0° | 177.4° |
| O3 | C6 | C7 | H71C | 21.2° | 64.6° |
| O3 | C6 | C7 | H72C | 96.8° | 174.0° |
| O3 | C6 | C5 | H51C | 81.2° | 176.1° |
| O3 | C6 | C5 | H52C | 36.9° | 57.5° |
| C6 | O3 | C16 | H161 | 180.0° | 60.0° |
| C6 | O3 | C16 | H162 | 60.0° | 180.0° |
| C6 | O3 | C16 | H163 | 60.0° | 60.0° |
| C8 | C9 | C10 | H91C | 118.3° | 118.8° |
| C8 | C9 | C10 | H92C | 118.3° | 118.8° |
| C8 | C9 | C10 | H101 | 97.6° | 118.3° |
| C8 | C9 | C10 | H102 | 141.3° | 120.0° |
| C9 | C8 | C3 | H3 | 0.1° | 10.2° |
| C8 | C9 | H91C | H92C | 124.8° | 122.4° |
| C9 | C10 | H101 | H102 | 121.7° | 121.7° |
| C10 | C9 | H91C | H92C | 124.8° | 122.3° |
| C11 | C12 | C13 | O2 | 4.4° | 17.8° |
| C12 | C11 | C15 | C14 | 4.8° | 12.3° |
| C11 | C12 | C2 | H21C | 117.3° | 99.6° |
| C11 | C12 | C2 | H22C | 123.9° | 140.6° |
| C12 | C11 | C15 | H15 | 125.7° | 107.9° |
| C12 | C11 | C15 | H151 | 116.1° | 132.4° |
| C11 | C12 | C13 | H13 | 125.3° | 102.6° |
| C11 | C12 | C13 | H131 | 116.5° | 138.3° |
| C15 | C11 | C12 | C13 | 0.4° | 3.0° |
| C11 | C15 | C14 | H15 | 120.9° | 120.1° |
| C11 | C15 | C14 | H151 | 120.9° | 120.1° |
| C11 | C15 | C14 | O1 | 166.7° | 139.3° |
| C11 | C15 | C14 | O2 | 14.0° | 40.6° |
| C11 | C15 | H15 | H151 | 117.2° | 119.8° |
| C12 | C13 | O2 | H13 | 120.9° | 120.4° |
| C12 | C13 | O2 | H131 | 120.9° | 120.4° |
| C12 | C13 | O2 | C14 | 14.9° | 45.3° |
| C13 | C12 | C2 | H21C | 62.9° | 79.5° |
| C13 | C12 | C2 | H22C | 55.9° | 40.3° |
| C12 | C13 | H13 | H131 | 117.3° | 119.1° |
| C13 | O2 | C14 | C15 | 20.0° | 59.4° |
| C13 | O2 | C14 | O1 | 160.8° | 120.5° |
| O2 | C13 | H13 | H131 | 117.2° | 119.1° |
| C15 | C14 | O1 | O2 | 179.3° | 179.9° |
| C14 | C15 | H15 | H151 | 117.2° | 119.8° |
| O1 | C14 | C15 | H15 | 45.8° | 100.5° |
| O1 | C14 | C15 | H151 | 72.4° | 19.2° |
| O2 | C14 | C15 | H15 | 134.9° | 79.5° |
| O2 | C14 | C15 | H151 | 106.9° | 160.7° |
| C14 | O2 | C13 | H13 | 135.8° | 75.1° |
| C14 | O2 | C13 | H131 | 106.0° | 165.8° |
| C16 | O3 | C6 | H6 | 15.3° | 29.9° |
| O3 | C16 | H161 | H162 | 120.0° | 120.0° |
| O3 | C16 | H161 | H163 | 120.0° | 120.0° |
| O3 | C16 | H162 | H163 | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 30.8° | 52.6° |
| H11C | C1 | C2 | H22C | 87.9° | 67.2° |
| H12C | C1 | C2 | H21C | 149.6° | 173.2° |
| H12C | C1 | C2 | H22C | 30.9° | 53.4° |
| H101 | C10 | C9 | H91C | 144.1° | 122.9° |
| H101 | C10 | C9 | H92C | 20.8° | 0.5° |
| H102 | C10 | C9 | H91C | 22.9° | 1.2° |
| H102 | C10 | C9 | H92C | 100.4° | 121.2° |
| H3 | C3 | C7 | H71C | 62.1° | 25.7° |
| H3 | C3 | C7 | H72C | 55.9° | 95.8° |
| H71C | C7 | C6 | H6 | 140.0° | 55.5° |
| H72C | C7 | C6 | H6 | 22.0° | 65.9° |
| H51C | C5 | C6 | H6 | 39.0° | 56.0° |
| H52C | C5 | C6 | H6 | 157.1° | 62.7° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
