B33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.41Å | |
| C10 | N11 | sing | 1.47Å | 1.61Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.53Å | 1.44Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N3 | C4 | sing | 1.47Å | 1.49Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.46Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | N7 | sing | 1.47Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N7 | C8 | sing | 1.47Å | 1.66Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 1.01Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N11 | 161.3° | 109.5° |
| C9 | C10 | H101 | 94.7° | 109.5° |
| C9 | C10 | H102 | 88.1° | 109.4° |
| C10 | C9 | C8 | 120.3° | 109.5° |
| C10 | C9 | H91 | 106.0° | 109.5° |
| C10 | C9 | H92 | 103.5° | 109.4° |
| N11 | C10 | H101 | 94.7° | 109.4° |
| N11 | C10 | H102 | 88.1° | 109.5° |
| C10 | N11 | C12 | 100.2° | 106.7° |
| C10 | N11 | HN11 | 112.7° | 106.7° |
| H101 | C10 | H102 | 161.4° | 109.5° |
| C13 | C12 | N11 | 115.2° | 109.5° |
| C13 | C12 | H121 | 107.6° | 109.5° |
| C13 | C12 | H122 | 106.3° | 109.4° |
| C12 | C13 | C14 | 116.3° | 109.4° |
| C12 | C13 | H131 | 107.2° | 109.4° |
| C12 | C13 | H132 | 105.7° | 109.4° |
| N11 | C12 | H121 | 107.6° | 109.5° |
| N11 | C12 | H122 | 106.3° | 109.5° |
| C12 | N11 | HN11 | 112.7° | 106.7° |
| H121 | C12 | H122 | 114.1° | 109.5° |
| C14 | C13 | H131 | 107.2° | 109.5° |
| C14 | C13 | H132 | 105.7° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.4° |
| H131 | C13 | H132 | 115.0° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C1 | C2 | N3 | 116.6° | 109.4° |
| C1 | C2 | H21 | 107.1° | 109.4° |
| C1 | C2 | H22 | 105.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| N3 | C2 | H21 | 107.2° | 109.5° |
| N3 | C2 | H22 | 105.5° | 109.5° |
| C2 | N3 | C4 | 126.4° | 106.7° |
| C2 | N3 | HN3 | 104.2° | 106.7° |
| H21 | C2 | H22 | 115.2° | 109.5° |
| C4 | N3 | HN3 | 104.2° | 106.7° |
| N3 | C4 | C5 | 157.4° | 109.5° |
| N3 | C4 | H41 | 95.7° | 109.5° |
| N3 | C4 | H42 | 88.5° | 109.4° |
| C5 | C4 | H41 | 95.7° | 109.5° |
| C5 | C4 | H42 | 88.5° | 109.5° |
| C4 | C5 | C6 | 161.3° | 109.5° |
| C4 | C5 | H51 | 94.7° | 109.5° |
| C4 | C5 | H52 | 88.1° | 109.5° |
| H41 | C4 | H42 | 157.1° | 109.5° |
| C6 | C5 | H51 | 94.7° | 109.5° |
| C6 | C5 | H52 | 88.1° | 109.5° |
| C5 | C6 | N7 | 118.9° | 109.5° |
| C5 | C6 | H61 | 106.4° | 109.5° |
| C5 | C6 | H62 | 104.2° | 109.5° |
| H51 | C5 | H52 | 161.5° | 109.5° |
| N7 | C6 | H61 | 106.5° | 109.5° |
| N7 | C6 | H62 | 104.2° | 109.5° |
| C6 | N7 | C8 | 97.1° | 106.7° |
| C6 | N7 | HN7 | 113.8° | 106.7° |
| H61 | C6 | H62 | 117.2° | 109.4° |
| C8 | N7 | HN7 | 113.8° | 106.7° |
| N7 | C8 | C9 | 143.1° | 109.5° |
| N7 | C8 | H81 | 99.5° | 109.5° |
| N7 | C8 | H82 | 92.4° | 109.4° |
| C9 | C8 | H81 | 99.5° | 109.5° |
| C9 | C8 | H82 | 92.4° | 109.4° |
| C8 | C9 | H91 | 106.0° | 109.5° |
| C8 | C9 | H92 | 103.5° | 109.4° |
| H81 | C8 | H82 | 141.1° | 109.5° |
| H91 | C9 | H92 | 118.4° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N11 | H101 | 120.0° | 120.1° |
| C9 | C10 | N11 | H102 | 78.4° | 120.0° |
| C9 | C10 | H101 | H102 | 98.0° | 120.0° |
| C9 | C10 | N11 | C12 | 35.0° | 180.0° |
| C10 | C9 | C8 | N7 | 138.1° | 180.0° |
| C10 | C9 | C8 | H91 | 120.0° | 120.0° |
| C10 | C9 | C8 | H92 | 114.7° | 120.0° |
| C10 | C9 | C8 | H81 | 18.1° | 59.9° |
| C10 | C9 | C8 | H82 | 124.7° | 60.0° |
| C10 | C9 | H91 | H92 | 115.5° | 120.0° |
| C9 | C10 | N11 | HN11 | 155.0° | 66.2° |
| N11 | C10 | H101 | H102 | 98.2° | 120.0° |
| C10 | N11 | C12 | C13 | 180.0° | 180.0° |
| C10 | N11 | C12 | HN11 | 120.0° | 113.8° |
| C10 | N11 | C12 | H121 | 60.0° | 60.0° |
| C10 | N11 | C12 | H122 | 62.6° | 60.0° |
| N11 | C10 | C9 | C8 | 133.6° | 180.0° |
| N11 | C10 | C9 | H91 | 13.6° | 60.0° |
| N11 | C10 | C9 | H92 | 111.7° | 60.0° |
| H101 | C10 | N11 | C12 | 85.0° | 60.0° |
| H101 | C10 | C9 | C8 | 106.4° | 59.9° |
| H101 | C10 | C9 | H91 | 133.6° | 180.0° |
| H101 | C10 | C9 | H92 | 8.3° | 60.0° |
| H101 | C10 | N11 | HN11 | 35.0° | 173.8° |
| H102 | C10 | N11 | C12 | 113.4° | 60.0° |
| H102 | C10 | C9 | C8 | 55.2° | 60.1° |
| H102 | C10 | C9 | H91 | 64.8° | 60.0° |
| H102 | C10 | C9 | H92 | 169.9° | 180.0° |
| H102 | C10 | N11 | HN11 | 126.6° | 53.8° |
| C13 | C12 | N11 | H121 | 120.0° | 120.0° |
| C13 | C12 | N11 | H122 | 117.4° | 120.0° |
| C13 | C12 | H121 | H122 | 117.6° | 120.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 116.8° | 120.0° |
| C12 | C13 | H131 | H132 | 117.2° | 119.9° |
| C13 | C12 | N11 | HN11 | 60.1° | 66.2° |
| C12 | C13 | C14 | H141 | 78.2° | 60.0° |
| C12 | C13 | C14 | H142 | 161.8° | 180.0° |
| C12 | C13 | C14 | H143 | 41.8° | 60.0° |
| N11 | C12 | H121 | H122 | 117.6° | 120.0° |
| N11 | C12 | C13 | C14 | 36.6° | 180.0° |
| N11 | C12 | C13 | H131 | 156.6° | 60.0° |
| N11 | C12 | C13 | H132 | 80.2° | 60.0° |
| H121 | C12 | C13 | C14 | 83.4° | 60.0° |
| H121 | C12 | C13 | H131 | 36.6° | 180.0° |
| H121 | C12 | C13 | H132 | 159.8° | 60.1° |
| H121 | C12 | N11 | HN11 | 179.9° | 173.7° |
| H122 | C12 | C13 | C14 | 154.0° | 60.0° |
| H122 | C12 | C13 | H131 | 86.0° | 60.0° |
| H122 | C12 | C13 | H132 | 37.2° | 180.0° |
| H122 | C12 | N11 | HN11 | 57.4° | 53.7° |
| C14 | C13 | H131 | H132 | 117.2° | 120.1° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 161.8° | 180.0° |
| H131 | C13 | C14 | H142 | 41.8° | 60.0° |
| H131 | C13 | C14 | H143 | 78.2° | 59.9° |
| H132 | C13 | C14 | H141 | 38.7° | 60.0° |
| H132 | C13 | C14 | H142 | 81.3° | 60.0° |
| H132 | C13 | C14 | H143 | 158.6° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | N3 | H21 | 120.0° | 120.0° |
| C1 | C2 | N3 | H22 | 116.7° | 120.0° |
| C1 | C2 | H21 | H22 | 117.0° | 120.0° |
| C1 | C2 | N3 | C4 | 167.5° | 180.0° |
| C1 | C2 | N3 | HN3 | 72.5° | 66.2° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H11 | C1 | C2 | N3 | 87.8° | 60.0° |
| H11 | C1 | C2 | H21 | 152.2° | 180.0° |
| H11 | C1 | C2 | H22 | 28.9° | 60.0° |
| H12 | C1 | C2 | N3 | 32.2° | 60.0° |
| H12 | C1 | C2 | H21 | 87.8° | 60.0° |
| H12 | C1 | C2 | H22 | 148.9° | 180.0° |
| H13 | C1 | C2 | N3 | 152.2° | 179.9° |
| H13 | C1 | C2 | H21 | 32.2° | 60.0° |
| H13 | C1 | C2 | H22 | 91.0° | 60.0° |
| N3 | C2 | H21 | H22 | 117.1° | 120.1° |
| C2 | N3 | C4 | HN3 | 120.0° | 113.8° |
| C2 | N3 | C4 | C5 | 33.0° | 180.0° |
| C2 | N3 | C4 | H41 | 86.9° | 60.0° |
| C2 | N3 | C4 | H42 | 115.6° | 60.0° |
| H21 | C2 | N3 | C4 | 47.5° | 60.1° |
| H21 | C2 | N3 | HN3 | 167.5° | 173.8° |
| H22 | C2 | N3 | C4 | 75.8° | 60.0° |
| H22 | C2 | N3 | HN3 | 44.2° | 53.7° |
| N3 | C4 | C5 | H41 | 120.0° | 120.0° |
| N3 | C4 | C5 | H42 | 82.6° | 120.0° |
| N3 | C4 | H41 | H42 | 99.7° | 120.0° |
| N3 | C4 | C5 | C6 | 128.2° | 180.0° |
| N3 | C4 | C5 | H51 | 8.3° | 60.0° |
| N3 | C4 | C5 | H52 | 153.4° | 60.0° |
| HN3 | N3 | C4 | C5 | 153.1° | 66.2° |
| HN3 | N3 | C4 | H41 | 33.1° | 173.8° |
| HN3 | N3 | C4 | H42 | 124.4° | 53.8° |
| C5 | C4 | H41 | H42 | 99.8° | 120.0° |
| C4 | C5 | C6 | H51 | 120.0° | 120.0° |
| C4 | C5 | C6 | H52 | 78.3° | 120.0° |
| C4 | C5 | H51 | H52 | 98.1° | 120.0° |
| C4 | C5 | C6 | N7 | 35.7° | 180.0° |
| C4 | C5 | C6 | H61 | 155.7° | 60.0° |
| C4 | C5 | C6 | H62 | 79.8° | 60.0° |
| H41 | C4 | C5 | C6 | 111.8° | 60.0° |
| H41 | C4 | C5 | H51 | 128.3° | 180.0° |
| H41 | C4 | C5 | H52 | 33.4° | 60.0° |
| H42 | C4 | C5 | C6 | 45.7° | 60.0° |
| H42 | C4 | C5 | H51 | 74.3° | 60.0° |
| H42 | C4 | C5 | H52 | 124.0° | 180.0° |
| C6 | C5 | H51 | H52 | 98.1° | 120.0° |
| C5 | C6 | N7 | H61 | 120.0° | 120.0° |
| C5 | C6 | N7 | H62 | 115.5° | 120.0° |
| C5 | C6 | H61 | H62 | 116.1° | 120.0° |
| C5 | C6 | N7 | C8 | 173.8° | 180.0° |
| C5 | C6 | N7 | HN7 | 66.2° | 66.2° |
| H51 | C5 | C6 | N7 | 84.3° | 60.0° |
| H51 | C5 | C6 | H61 | 35.7° | 180.0° |
| H51 | C5 | C6 | H62 | 160.2° | 60.0° |
| H52 | C5 | C6 | N7 | 114.0° | 60.0° |
| H52 | C5 | C6 | H61 | 126.0° | 60.0° |
| H52 | C5 | C6 | H62 | 1.4° | 180.0° |
| N7 | C6 | H61 | H62 | 116.1° | 120.0° |
| C6 | N7 | C8 | HN7 | 120.0° | 113.8° |
| C6 | N7 | C8 | C9 | 24.0° | 180.0° |
| C6 | N7 | C8 | H81 | 96.0° | 59.9° |
| C6 | N7 | C8 | H82 | 121.2° | 60.0° |
| H61 | C6 | N7 | C8 | 53.8° | 60.0° |
| H61 | C6 | N7 | HN7 | 173.8° | 173.8° |
| H62 | C6 | N7 | C8 | 70.7° | 60.0° |
| H62 | C6 | N7 | HN7 | 49.3° | 53.8° |
| N7 | C8 | C9 | H81 | 120.0° | 120.0° |
| N7 | C8 | C9 | H82 | 97.2° | 120.0° |
| N7 | C8 | H81 | H82 | 105.9° | 119.9° |
| N7 | C8 | C9 | H91 | 101.9° | 60.0° |
| N7 | C8 | C9 | H92 | 23.4° | 60.0° |
| HN7 | N7 | C8 | C9 | 144.0° | 66.1° |
| HN7 | N7 | C8 | H81 | 24.0° | 173.8° |
| HN7 | N7 | C8 | H82 | 118.8° | 53.8° |
| C9 | C8 | H81 | H82 | 105.9° | 120.0° |
| C8 | C9 | H91 | H92 | 115.6° | 120.0° |
| H81 | C8 | C9 | H91 | 138.1° | 180.0° |
| H81 | C8 | C9 | H92 | 96.7° | 60.0° |
| H82 | C8 | C9 | H91 | 4.7° | 60.0° |
| H82 | C8 | C9 | H92 | 120.6° | 180.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
