NBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | O4L | sing | 1.43Å | 1.51Å | |
| C4 | HC4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | HC51 | sing | 1.09Å | 1.12Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | sing | 1.47Å | 1.47Å | |
| N7 | HN7 | sing | 1.01Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | HN11 | sing | 1.01Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| N15 | C16 | sing | 1.47Å | 1.50Å | |
| N15 | HN51 | sing | 1.01Å | 1.02Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| O4L | HOL4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | HO4 | 106.7° | 106.9° |
| O4 | C4 | C5 | 106.6° | 109.5° |
| O4 | C4 | O4L | 108.3° | 109.4° |
| O4 | C4 | HC4 | 113.3° | 109.4° |
| C5 | C4 | O4L | 114.3° | 109.5° |
| C5 | C4 | HC4 | 113.3° | 109.5° |
| C4 | C5 | C6 | 115.5° | 109.5° |
| C4 | C5 | HC51 | 110.0° | 109.5° |
| C4 | C5 | HC52 | 110.0° | 109.5° |
| O4L | C4 | HC4 | 5.2° | 109.5° |
| C4 | O4L | HOL4 | 108.3° | 106.8° |
| C6 | C5 | HC51 | 110.0° | 109.5° |
| C6 | C5 | HC52 | 110.0° | 109.4° |
| C5 | C6 | N7 | 109.4° | 109.5° |
| C5 | C6 | HC61 | 112.3° | 109.5° |
| C5 | C6 | HC62 | 112.2° | 109.4° |
| HC51 | C5 | HC52 | 100.2° | 109.4° |
| N7 | C6 | HC61 | 112.3° | 109.5° |
| N7 | C6 | HC62 | 112.3° | 109.5° |
| C6 | N7 | C8 | 106.1° | 106.8° |
| C6 | N7 | HN7 | 113.4° | 106.7° |
| HC61 | C6 | HC62 | 98.2° | 109.5° |
| C8 | N7 | HN7 | 113.5° | 106.8° |
| N7 | C8 | C9 | 101.0° | 109.6° |
| N7 | C8 | HC81 | 115.5° | 109.5° |
| N7 | C8 | HC82 | 115.4° | 109.5° |
| C9 | C8 | HC81 | 115.4° | 109.5° |
| C9 | C8 | HC82 | 115.5° | 109.5° |
| C8 | C9 | C10 | 112.7° | 109.5° |
| C8 | C9 | HC91 | 111.0° | 109.5° |
| C8 | C9 | HC92 | 111.0° | 109.5° |
| HC81 | C8 | HC82 | 95.0° | 109.4° |
| C10 | C9 | HC91 | 111.0° | 109.5° |
| C10 | C9 | HC92 | 111.0° | 109.5° |
| C9 | C10 | N11 | 114.4° | 109.5° |
| C9 | C10 | H101 | 110.4° | 109.5° |
| C9 | C10 | H102 | 110.4° | 109.5° |
| HC91 | C9 | HC92 | 99.3° | 109.4° |
| N11 | C10 | H101 | 110.4° | 109.5° |
| N11 | C10 | H102 | 110.4° | 109.4° |
| C10 | N11 | C12 | 110.9° | 106.8° |
| C10 | N11 | HN11 | 111.7° | 106.7° |
| H101 | C10 | H102 | 99.8° | 109.4° |
| C12 | N11 | HN11 | 111.7° | 106.8° |
| N11 | C12 | C13 | 114.8° | 109.6° |
| N11 | C12 | H121 | 110.3° | 109.5° |
| N11 | C12 | H122 | 110.3° | 109.4° |
| C13 | C12 | H121 | 110.2° | 109.5° |
| C13 | C12 | H122 | 110.3° | 109.4° |
| C12 | C13 | C14 | 113.1° | 109.6° |
| C12 | C13 | H131 | 110.9° | 109.5° |
| C12 | C13 | H132 | 110.9° | 109.4° |
| H121 | C12 | H122 | 100.0° | 109.4° |
| C14 | C13 | H131 | 110.9° | 109.5° |
| C14 | C13 | H132 | 110.9° | 109.4° |
| C13 | C14 | N15 | 112.2° | 109.6° |
| C13 | C14 | H141 | 111.2° | 109.5° |
| C13 | C14 | H142 | 111.2° | 109.5° |
| H131 | C13 | H132 | 99.5° | 109.5° |
| N15 | C14 | H141 | 111.2° | 109.5° |
| N15 | C14 | H142 | 111.2° | 109.4° |
| C14 | N15 | C16 | 116.7° | 106.8° |
| C14 | N15 | HN51 | 121.7° | 106.8° |
| H141 | C14 | H142 | 99.1° | 109.3° |
| C16 | N15 | HN51 | 121.7° | 106.8° |
| N15 | C16 | H161 | 116.7° | 109.6° |
| N15 | C16 | H162 | 109.6° | 109.4° |
| N15 | C16 | H163 | 109.6° | 109.5° |
| H161 | C16 | H162 | 109.6° | 109.4° |
| H161 | C16 | H163 | 109.6° | 109.5° |
| H162 | C16 | H163 | 100.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | O4L | 119.7° | 120.0° |
| O4 | C4 | C5 | HC4 | 125.3° | 120.0° |
| O4 | C4 | O4L | HC4 | 161.1° | 119.9° |
| O4 | C4 | C5 | C6 | 70.4° | 180.0° |
| O4 | C4 | C5 | HC51 | 54.8° | 59.9° |
| O4 | C4 | C5 | HC52 | 164.3° | 60.0° |
| O4 | C4 | O4L | HOL4 | 179.9° | 60.0° |
| HO4 | O4 | C4 | C5 | 180.0° | 180.0° |
| HO4 | O4 | C4 | O4L | 56.5° | 60.0° |
| HO4 | O4 | C4 | HC4 | 54.7° | 60.0° |
| C5 | C4 | O4L | HC4 | 80.2° | 120.0° |
| C4 | C5 | C6 | HC51 | 125.3° | 120.1° |
| C4 | C5 | C6 | HC52 | 125.3° | 120.0° |
| C4 | C5 | HC51 | HC52 | 115.8° | 120.0° |
| C4 | C5 | C6 | N7 | 53.0° | 180.0° |
| C4 | C5 | C6 | HC61 | 178.2° | 59.9° |
| C4 | C5 | C6 | HC62 | 72.3° | 60.0° |
| C5 | C4 | O4L | HOL4 | 61.4° | 60.0° |
| O4L | C4 | C5 | C6 | 169.9° | 60.0° |
| O4L | C4 | C5 | HC51 | 64.8° | 180.0° |
| O4L | C4 | C5 | HC52 | 44.6° | 60.0° |
| HC4 | C4 | C5 | C6 | 164.3° | 60.1° |
| HC4 | C4 | C5 | HC51 | 70.5° | 60.0° |
| HC4 | C4 | C5 | HC52 | 39.0° | 180.0° |
| HC4 | C4 | O4L | HOL4 | 18.8° | 180.0° |
| C6 | C5 | HC51 | HC52 | 115.8° | 119.9° |
| C5 | C6 | N7 | HC61 | 125.3° | 120.0° |
| C5 | C6 | N7 | HC62 | 125.3° | 120.0° |
| C5 | C6 | HC61 | HC62 | 118.2° | 119.9° |
| C5 | C6 | N7 | C8 | 87.1° | 180.0° |
| C5 | C6 | N7 | HN7 | 147.7° | 66.1° |
| HC51 | C5 | C6 | N7 | 72.3° | 59.9° |
| HC51 | C5 | C6 | HC61 | 53.0° | 180.0° |
| HC51 | C5 | C6 | HC62 | 162.4° | 60.1° |
| HC52 | C5 | C6 | N7 | 178.2° | 60.0° |
| HC52 | C5 | C6 | HC61 | 56.5° | 60.1° |
| HC52 | C5 | C6 | HC62 | 52.9° | 180.0° |
| N7 | C6 | HC61 | HC62 | 118.2° | 120.0° |
| C6 | N7 | C8 | HN7 | 125.2° | 113.8° |
| C6 | N7 | C8 | C9 | 159.2° | 180.0° |
| C6 | N7 | C8 | HC81 | 75.5° | 60.0° |
| C6 | N7 | C8 | HC82 | 33.9° | 60.0° |
| HC61 | C6 | N7 | C8 | 38.2° | 60.0° |
| HC61 | C6 | N7 | HN7 | 87.1° | 173.8° |
| HC62 | C6 | N7 | C8 | 147.7° | 60.0° |
| HC62 | C6 | N7 | HN7 | 22.4° | 53.8° |
| N7 | C8 | C9 | HC81 | 125.3° | 120.0° |
| N7 | C8 | C9 | HC82 | 125.3° | 120.0° |
| N7 | C8 | HC81 | HC82 | 121.3° | 120.0° |
| N7 | C8 | C9 | C10 | 174.0° | 180.0° |
| N7 | C8 | C9 | HC91 | 60.7° | 59.9° |
| N7 | C8 | C9 | HC92 | 48.7° | 60.0° |
| HN7 | N7 | C8 | C9 | 34.0° | 66.2° |
| HN7 | N7 | C8 | HC81 | 159.2° | 173.8° |
| HN7 | N7 | C8 | HC82 | 91.3° | 53.8° |
| C9 | C8 | HC81 | HC82 | 121.3° | 120.0° |
| C8 | C9 | C10 | HC91 | 125.3° | 120.1° |
| C8 | C9 | C10 | HC92 | 125.3° | 120.0° |
| C8 | C9 | HC91 | HC92 | 116.9° | 119.9° |
| C8 | C9 | C10 | N11 | 101.4° | 180.0° |
| C8 | C9 | C10 | H101 | 133.3° | 60.0° |
| C8 | C9 | C10 | H102 | 23.9° | 60.0° |
| HC81 | C8 | C9 | C10 | 48.7° | 60.0° |
| HC81 | C8 | C9 | HC91 | 174.0° | 180.0° |
| HC81 | C8 | C9 | HC92 | 76.6° | 60.1° |
| HC82 | C8 | C9 | C10 | 60.7° | 60.0° |
| HC82 | C8 | C9 | HC91 | 64.5° | 60.1° |
| HC82 | C8 | C9 | HC92 | 174.0° | 180.0° |
| C10 | C9 | HC91 | HC92 | 116.9° | 120.0° |
| C9 | C10 | N11 | H101 | 125.2° | 120.0° |
| C9 | C10 | N11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 116.3° | 120.0° |
| C9 | C10 | N11 | C12 | 132.9° | 180.0° |
| C9 | C10 | N11 | HN11 | 7.7° | 66.1° |
| HC91 | C9 | C10 | N11 | 23.9° | 59.9° |
| HC91 | C9 | C10 | H101 | 101.4° | 180.0° |
| HC91 | C9 | C10 | H102 | 149.2° | 60.1° |
| HC92 | C9 | C10 | N11 | 133.3° | 60.0° |
| HC92 | C9 | C10 | H101 | 8.0° | 60.1° |
| HC92 | C9 | C10 | H102 | 101.4° | 180.0° |
| N11 | C10 | H101 | H102 | 116.3° | 119.9° |
| C10 | N11 | C12 | HN11 | 125.3° | 113.9° |
| C10 | N11 | C12 | C13 | 158.3° | 180.0° |
| C10 | N11 | C12 | H121 | 33.0° | 59.9° |
| C10 | N11 | C12 | H122 | 76.5° | 60.0° |
| H101 | C10 | N11 | C12 | 101.9° | 59.9° |
| H101 | C10 | N11 | HN11 | 132.9° | 173.8° |
| H102 | C10 | N11 | C12 | 7.6° | 60.0° |
| H102 | C10 | N11 | HN11 | 117.6° | 53.9° |
| N11 | C12 | C13 | H121 | 125.3° | 120.1° |
| N11 | C12 | C13 | H122 | 125.2° | 120.0° |
| N11 | C12 | H121 | H122 | 116.1° | 120.0° |
| N11 | C12 | C13 | C14 | 145.5° | 180.0° |
| N11 | C12 | C13 | H131 | 20.3° | 59.9° |
| N11 | C12 | C13 | H132 | 89.2° | 60.1° |
| HN11 | N11 | C12 | C13 | 76.5° | 66.1° |
| HN11 | N11 | C12 | H121 | 158.3° | 173.8° |
| HN11 | N11 | C12 | H122 | 48.8° | 53.8° |
| C13 | C12 | H121 | H122 | 116.1° | 119.9° |
| C12 | C13 | C14 | H131 | 125.3° | 120.1° |
| C12 | C13 | C14 | H132 | 125.2° | 119.9° |
| C12 | C13 | H131 | H132 | 116.7° | 119.9° |
| C12 | C13 | C14 | N15 | 148.7° | 180.0° |
| C12 | C13 | C14 | H141 | 23.4° | 59.9° |
| C12 | C13 | C14 | H142 | 86.0° | 60.0° |
| H121 | C12 | C13 | C14 | 89.2° | 59.9° |
| H121 | C12 | C13 | H131 | 145.5° | 180.0° |
| H121 | C12 | C13 | H132 | 36.1° | 60.1° |
| H122 | C12 | C13 | C14 | 20.3° | 60.0° |
| H122 | C12 | C13 | H131 | 105.0° | 60.1° |
| H122 | C12 | C13 | H132 | 145.5° | 180.0° |
| C14 | C13 | H131 | H132 | 116.8° | 120.0° |
| C13 | C14 | N15 | H141 | 125.3° | 120.2° |
| C13 | C14 | N15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 117.1° | 119.9° |
| C13 | C14 | N15 | C16 | 176.2° | 180.0° |
| C13 | C14 | N15 | HN51 | 3.8° | 66.1° |
| H131 | C13 | C14 | N15 | 86.0° | 59.9° |
| H131 | C13 | C14 | H141 | 148.7° | 179.9° |
| H131 | C13 | C14 | H142 | 39.3° | 60.1° |
| H132 | C13 | C14 | N15 | 23.5° | 60.1° |
| H132 | C13 | C14 | H141 | 101.8° | 60.1° |
| H132 | C13 | C14 | H142 | 148.7° | 180.0° |
| N15 | C14 | H141 | H142 | 117.1° | 119.9° |
| C14 | N15 | C16 | HN51 | 180.0° | 113.9° |
| C14 | N15 | C16 | H161 | 180.0° | 180.0° |
| C14 | N15 | C16 | H162 | 54.7° | 60.0° |
| C14 | N15 | C16 | H163 | 54.7° | 59.9° |
| H141 | C14 | N15 | C16 | 58.5° | 59.8° |
| H141 | C14 | N15 | HN51 | 121.5° | 173.7° |
| H142 | C14 | N15 | C16 | 50.9° | 60.0° |
| H142 | C14 | N15 | HN51 | 129.1° | 53.9° |
| N15 | C16 | H161 | H162 | 125.2° | 119.9° |
| N15 | C16 | H161 | H163 | 125.3° | 120.2° |
| N15 | C16 | H162 | H163 | 115.4° | 120.0° |
| HN51 | N15 | C16 | H161 | 0.0° | 66.1° |
| HN51 | N15 | C16 | H162 | 125.3° | 53.9° |
| HN51 | N15 | C16 | H163 | 125.3° | 173.8° |
| H161 | C16 | H162 | H163 | 115.4° | 120.0° |
