ANM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C2 | C16 | sing | 1.54Å | 1.52Å | |
| C2 | O2 | sing | 1.45Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | O4 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.49Å | 1.47Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | O2 | sing | 1.34Å | 1.36Å | |
| C5 | O3 | doub | 1.21Å | 1.21Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.42Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.48Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N1 | sing | 1.48Å | 1.46Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C13 | 122.9° | 120.0° |
| C9 | C1 | H1 | 118.5° | 120.1° |
| C1 | C9 | C10 | 115.4° | 119.9° |
| C1 | C9 | O1 | 128.3° | 120.1° |
| C13 | C1 | H1 | 118.5° | 120.0° |
| C1 | C13 | C12 | 118.8° | 120.0° |
| C1 | C13 | H13 | 120.6° | 120.0° |
| C3 | C2 | C16 | 101.5° | 105.0° |
| C3 | C2 | O2 | 107.9° | 110.3° |
| C3 | C2 | H2 | 115.7° | 110.3° |
| C2 | C3 | C4 | 103.9° | 102.9° |
| C2 | C3 | O4 | 108.6° | 110.8° |
| C2 | C3 | H3 | 113.8° | 110.8° |
| C16 | C2 | O2 | 110.3° | 110.4° |
| C16 | C2 | H2 | 113.5° | 110.5° |
| C2 | C16 | C15 | 112.9° | 109.9° |
| C2 | C16 | N1 | 101.5° | 107.2° |
| C2 | C16 | H16 | 114.1° | 110.0° |
| O2 | C2 | H2 | 107.7° | 110.3° |
| C2 | O2 | C5 | 123.1° | 120.0° |
| C4 | C3 | O4 | 110.2° | 110.7° |
| C4 | C3 | H3 | 112.3° | 110.7° |
| C3 | C4 | N1 | 105.8° | 103.3° |
| C3 | C4 | H41 | 111.5° | 110.7° |
| C3 | C4 | H42 | 110.7° | 110.6° |
| O4 | C3 | H3 | 107.9° | 110.7° |
| C3 | O4 | HO4 | 109.5° | 106.8° |
| N1 | C4 | H41 | 111.5° | 110.7° |
| N1 | C4 | H42 | 110.7° | 110.6° |
| C4 | N1 | C16 | 105.6° | 105.8° |
| C4 | N1 | HN1 | 110.8° | 106.7° |
| H41 | C4 | H42 | 106.7° | 110.8° |
| C6 | C5 | O2 | 108.2° | 120.0° |
| C6 | C5 | O3 | 124.7° | 120.0° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.4° | 109.4° |
| C5 | C6 | H63 | 109.5° | 109.4° |
| O2 | C5 | O3 | 127.1° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C10 | C9 | O1 | 116.4° | 120.1° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C9 | O1 | C14 | 122.0° | 106.8° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | C12 | 122.3° | 120.1° |
| C10 | C11 | H11 | 118.8° | 120.0° |
| C12 | C11 | H11 | 118.8° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.1° |
| C11 | C12 | C15 | 119.7° | 120.0° |
| C13 | C12 | C15 | 120.8° | 119.9° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C12 | C15 | C16 | 109.1° | 109.5° |
| C12 | C15 | H151 | 109.7° | 109.5° |
| C12 | C15 | H152 | 109.6° | 109.5° |
| O1 | C14 | H141 | 109.5° | 109.5° |
| O1 | C14 | H142 | 109.4° | 109.4° |
| O1 | C14 | H143 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.7° | 109.5° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C15 | C16 | N1 | 113.9° | 109.9° |
| C15 | C16 | H16 | 101.8° | 109.9° |
| H151 | C15 | H152 | 109.2° | 109.5° |
| N1 | C16 | H16 | 113.1° | 109.9° |
| C16 | N1 | HN1 | 110.8° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C13 | H1 | 180.0° | 180.0° |
| C1 | C9 | C10 | O1 | 178.9° | 179.8° |
| C1 | C9 | C10 | C11 | 0.8° | 0.5° |
| C1 | C9 | C10 | H10 | 179.2° | 180.0° |
| C9 | C1 | C13 | C12 | 0.8° | 0.0° |
| C9 | C1 | C13 | H13 | 179.3° | 179.9° |
| C1 | C9 | O1 | C14 | 2.6° | 179.9° |
| C13 | C1 | C9 | C10 | 0.1° | 0.2° |
| C13 | C1 | C9 | O1 | 178.6° | 180.0° |
| C1 | C13 | C12 | C11 | 0.9° | 0.0° |
| C1 | C13 | C12 | H13 | 180.0° | 179.9° |
| C1 | C13 | C12 | C15 | 176.5° | 180.0° |
| H1 | C1 | C9 | C10 | 179.9° | 179.8° |
| H1 | C1 | C9 | O1 | 1.4° | 0.0° |
| H1 | C1 | C13 | C12 | 179.3° | 180.0° |
| H1 | C1 | C13 | H13 | 0.7° | 0.1° |
| C3 | C2 | C16 | O2 | 114.1° | 118.8° |
| C3 | C2 | C16 | H2 | 124.8° | 118.9° |
| C3 | C2 | O2 | H2 | 125.6° | 122.0° |
| C2 | C3 | C4 | O4 | 116.2° | 118.4° |
| C2 | C3 | C4 | H3 | 123.5° | 118.4° |
| C2 | C3 | O4 | H3 | 123.8° | 123.4° |
| C2 | C3 | C4 | N1 | 5.1° | 37.6° |
| C2 | C3 | C4 | H41 | 126.5° | 80.9° |
| C2 | C3 | C4 | H42 | 114.9° | 155.9° |
| C3 | C2 | O2 | C5 | 160.9° | 91.4° |
| C3 | C2 | C16 | C15 | 167.7° | 120.5° |
| C3 | C2 | C16 | N1 | 45.3° | 1.1° |
| C3 | C2 | C16 | H16 | 76.7° | 118.4° |
| C2 | C3 | O4 | HO4 | 58.6° | 175.0° |
| C16 | C2 | O2 | H2 | 124.4° | 122.4° |
| C16 | C2 | C3 | C4 | 30.5° | 22.1° |
| C16 | C2 | C3 | O4 | 86.8° | 140.4° |
| C16 | C2 | C3 | H3 | 152.9° | 96.2° |
| C2 | C16 | N1 | C4 | 43.3° | 25.3° |
| C16 | C2 | O2 | C5 | 89.1° | 153.0° |
| C2 | C16 | C15 | C12 | 147.6° | 175.4° |
| C2 | C16 | C15 | N1 | 115.1° | 117.8° |
| C2 | C16 | C15 | H16 | 122.8° | 121.2° |
| C2 | C16 | C15 | H151 | 27.5° | 64.6° |
| C2 | C16 | C15 | H152 | 92.4° | 55.4° |
| C2 | C16 | N1 | H16 | 122.7° | 119.5° |
| C2 | C16 | N1 | HN1 | 76.7° | 138.6° |
| O2 | C2 | C3 | C4 | 85.5° | 141.0° |
| O2 | C2 | C3 | O4 | 157.2° | 100.7° |
| O2 | C2 | C3 | H3 | 37.0° | 22.7° |
| C2 | O2 | C5 | C6 | 176.7° | 180.0° |
| C2 | O2 | C5 | O3 | 2.9° | 0.0° |
| O2 | C2 | C16 | C15 | 53.5° | 1.7° |
| O2 | C2 | C16 | N1 | 68.9° | 117.7° |
| O2 | C2 | C16 | H16 | 169.1° | 122.8° |
| H2 | C2 | C3 | C4 | 153.8° | 97.0° |
| H2 | C2 | C3 | O4 | 36.5° | 21.3° |
| H2 | C2 | C3 | H3 | 83.7° | 144.7° |
| H2 | C2 | O2 | C5 | 35.3° | 30.6° |
| H2 | C2 | C16 | C15 | 67.5° | 120.6° |
| H2 | C2 | C16 | N1 | 170.1° | 120.0° |
| H2 | C2 | C16 | H16 | 48.1° | 0.5° |
| C4 | C3 | O4 | H3 | 122.9° | 123.2° |
| C3 | C4 | N1 | H41 | 121.4° | 118.5° |
| C3 | C4 | N1 | H42 | 120.0° | 118.4° |
| C3 | C4 | H41 | H42 | 121.0° | 123.1° |
| C3 | C4 | N1 | C16 | 23.8° | 39.2° |
| C3 | C4 | N1 | HN1 | 96.2° | 152.6° |
| C4 | C3 | O4 | HO4 | 171.8° | 61.5° |
| O4 | C3 | C4 | N1 | 111.1° | 156.0° |
| O4 | C3 | C4 | H41 | 10.3° | 37.5° |
| O4 | C3 | C4 | H42 | 128.9° | 85.7° |
| H3 | C3 | C4 | N1 | 128.6° | 80.9° |
| H3 | C3 | C4 | H41 | 110.0° | 160.6° |
| H3 | C3 | C4 | H42 | 8.6° | 37.5° |
| H3 | C3 | O4 | HO4 | 65.2° | 61.6° |
| N1 | C4 | H41 | H42 | 121.0° | 123.0° |
| C4 | N1 | C16 | C15 | 165.0° | 144.7° |
| C4 | N1 | C16 | HN1 | 120.0° | 113.4° |
| C4 | N1 | C16 | H16 | 79.4° | 94.3° |
| H41 | C4 | N1 | C16 | 97.6° | 79.2° |
| H41 | C4 | N1 | HN1 | 142.4° | 34.1° |
| H42 | C4 | N1 | C16 | 143.8° | 157.6° |
| H42 | C4 | N1 | HN1 | 23.7° | 89.1° |
| C6 | C5 | O2 | O3 | 179.7° | 180.0° |
| C5 | C6 | H61 | H62 | 120.0° | 119.9° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| O2 | C5 | C6 | H61 | 74.5° | 0.0° |
| O2 | C5 | C6 | H62 | 165.5° | 120.0° |
| O2 | C5 | C6 | H63 | 45.5° | 120.0° |
| O3 | C5 | C6 | H61 | 105.8° | 180.0° |
| O3 | C5 | C6 | H62 | 14.2° | 60.0° |
| O3 | C5 | C6 | H63 | 134.2° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.7° | 0.5° |
| C9 | C10 | C11 | H11 | 179.3° | 179.7° |
| C10 | C9 | O1 | C14 | 176.1° | 0.3° |
| O1 | C9 | C10 | C11 | 178.1° | 179.8° |
| O1 | C9 | C10 | H10 | 1.9° | 0.2° |
| C9 | O1 | C14 | H141 | 110.7° | 59.9° |
| C9 | O1 | C14 | H142 | 129.3° | 60.0° |
| C9 | O1 | C14 | H143 | 9.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C10 | C11 | C12 | C15 | 177.2° | 179.8° |
| H10 | C10 | C11 | C12 | 179.3° | 179.9° |
| H10 | C10 | C11 | H11 | 0.6° | 0.1° |
| C11 | C12 | C13 | C15 | 177.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.1° | 179.9° |
| C11 | C12 | C15 | C16 | 101.9° | 90.0° |
| C11 | C12 | C15 | H151 | 137.9° | 30.0° |
| C11 | C12 | C15 | H152 | 18.1° | 150.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C15 | 2.8° | 0.0° |
| C13 | C12 | C15 | C16 | 80.7° | 90.0° |
| C13 | C12 | C15 | H151 | 39.5° | 150.0° |
| C13 | C12 | C15 | H152 | 159.3° | 30.0° |
| C15 | C12 | C13 | H13 | 3.5° | 0.0° |
| C12 | C15 | C16 | H151 | 120.2° | 120.0° |
| C12 | C15 | C16 | H152 | 120.0° | 120.0° |
| C12 | C15 | H151 | H152 | 120.1° | 120.0° |
| C12 | C15 | C16 | N1 | 97.2° | 66.8° |
| C12 | C15 | C16 | H16 | 24.8° | 54.3° |
| O1 | C14 | H141 | H142 | 120.0° | 119.9° |
| O1 | C14 | H141 | H143 | 120.0° | 120.1° |
| O1 | C14 | H142 | H143 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| C16 | C15 | H151 | H152 | 120.1° | 120.0° |
| C15 | C16 | N1 | H16 | 115.6° | 121.0° |
| C15 | C16 | N1 | HN1 | 45.0° | 101.9° |
| H151 | C15 | C16 | N1 | 142.6° | 53.2° |
| H151 | C15 | C16 | H16 | 95.3° | 174.3° |
| H152 | C15 | C16 | N1 | 22.8° | 173.2° |
| H152 | C15 | C16 | H16 | 144.8° | 65.7° |
| H16 | C16 | N1 | HN1 | 160.6° | 19.1° |
