OAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O | sing | 1.34Å | 1.26Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | N1 | sing | 1.35Å | 1.43Å | |
| N1 | C14 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O1 | sing | 1.34Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | C6 | sing | 1.84Å | 1.68Å | |
| S1 | C13 | sing | 1.84Å | 1.64Å | |
| C12 | C2 | sing | 1.51Å | 1.35Å | |
| C2 | O2 | doub | 1.21Å | 1.26Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O3 | doub | 1.21Å | 1.21Å | |
| C13 | N3 | sing | 1.49Å | 1.61Å | |
| C12 | N3 | sing | 1.47Å | 1.57Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | C15 | doub | 1.21Å | 1.27Å | |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C12 | sing | 1.54Å | 1.56Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.45Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O | HO | 109.5° | 117.1° |
| O | C15 | O4 | 117.4° | 120.0° |
| O | C15 | C14 | 119.6° | 120.0° |
| C6 | C1 | H1 | 109.5° | 109.5° |
| C6 | C1 | H1A | 109.4° | 109.4° |
| C6 | C1 | H1B | 109.5° | 109.4° |
| C1 | C6 | S1 | 110.7° | 110.6° |
| C1 | C6 | C16 | 109.6° | 110.5° |
| C1 | C6 | C12 | 110.0° | 110.6° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | N1 | C14 | 122.7° | 120.0° |
| C3 | N1 | HN1 | 118.6° | 120.0° |
| N1 | C3 | C4 | 115.8° | 120.0° |
| N1 | C3 | O3 | 121.6° | 120.0° |
| C14 | N1 | HN1 | 118.6° | 120.0° |
| N1 | C14 | C13 | 109.3° | 109.5° |
| N1 | C14 | C15 | 108.9° | 109.5° |
| N1 | C14 | H14 | 110.8° | 109.5° |
| C2 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C2 | C12 | 120.9° | 120.0° |
| O1 | C2 | O2 | 118.0° | 120.0° |
| C6 | S1 | C13 | 102.8° | 94.8° |
| S1 | C6 | C16 | 111.0° | 110.6° |
| S1 | C6 | C12 | 105.3° | 103.5° |
| S1 | C13 | N3 | 105.3° | 100.9° |
| S1 | C13 | C14 | 112.2° | 111.1° |
| S1 | C13 | H13 | 110.0° | 111.2° |
| C12 | C2 | O2 | 119.1° | 120.0° |
| C2 | C12 | N3 | 109.9° | 108.8° |
| C2 | C12 | C6 | 113.6° | 108.8° |
| C2 | C12 | H12 | 104.7° | 108.8° |
| C4 | N2 | HN2 | 109.5° | 111.0° |
| C4 | N2 | HN2A | 109.4° | 111.0° |
| N2 | C4 | C3 | 109.6° | 109.5° |
| N2 | C4 | C5 | 114.9° | 109.5° |
| N2 | C4 | H4 | 105.0° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
| C4 | C3 | O3 | 122.3° | 120.0° |
| C3 | C4 | C5 | 107.3° | 109.5° |
| C3 | C4 | H4 | 112.8° | 109.5° |
| C13 | N3 | C12 | 103.0° | 110.9° |
| C13 | N3 | HN3 | 111.7° | 111.0° |
| N3 | C13 | C14 | 108.0° | 111.1° |
| N3 | C13 | H13 | 114.0° | 111.1° |
| C12 | N3 | HN3 | 111.7° | 111.0° |
| N3 | C12 | C6 | 103.7° | 112.9° |
| N3 | C12 | H12 | 114.4° | 108.7° |
| C5 | C4 | H4 | 107.4° | 109.4° |
| C4 | C5 | C7 | 119.8° | 120.0° |
| C4 | C5 | C11 | 119.3° | 120.0° |
| O4 | C15 | C14 | 121.3° | 119.9° |
| C7 | C5 | C11 | 120.8° | 120.0° |
| C5 | C7 | C8 | 119.2° | 120.0° |
| C5 | C7 | H7 | 120.4° | 120.0° |
| C5 | C11 | C10 | 119.8° | 120.0° |
| C5 | C11 | H11 | 120.1° | 120.0° |
| C16 | C6 | C12 | 110.2° | 110.8° |
| C6 | C16 | H16 | 109.5° | 109.4° |
| C6 | C16 | H16A | 109.4° | 109.5° |
| C6 | C16 | H16B | 109.5° | 109.4° |
| C6 | C12 | H12 | 110.8° | 108.8° |
| C8 | C7 | H7 | 120.4° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C14 | C13 | H13 | 107.4° | 111.0° |
| C13 | C14 | C15 | 111.9° | 109.5° |
| C13 | C14 | H14 | 107.7° | 109.4° |
| C15 | C14 | H14 | 108.2° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C15 | C14 | N1 | 164.1° | 180.0° |
| O | C15 | O4 | C14 | 165.1° | 179.9° |
| O | C15 | C14 | C13 | 74.8° | 60.0° |
| O | C15 | C14 | H14 | 43.6° | 60.0° |
| HO | O | C15 | O4 | 0.0° | 0.1° |
| HO | O | C15 | C14 | 165.4° | 180.0° |
| C6 | C1 | H1 | H1A | 120.0° | 120.0° |
| C6 | C1 | H1 | H1B | 120.0° | 120.0° |
| C6 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C6 | S1 | C16 | 121.9° | 122.8° |
| C1 | C6 | S1 | C12 | 118.8° | 118.5° |
| C1 | C6 | S1 | C13 | 104.9° | 136.9° |
| C1 | C6 | C12 | C2 | 36.7° | 6.3° |
| C1 | C6 | C12 | N3 | 82.6° | 114.6° |
| C1 | C6 | C16 | C12 | 121.1° | 123.0° |
| C1 | C6 | C12 | H12 | 154.2° | 124.6° |
| C1 | C6 | C16 | H16 | 180.0° | 178.6° |
| C1 | C6 | C16 | H16A | 60.0° | 58.6° |
| C1 | C6 | C16 | H16B | 60.0° | 61.4° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | C6 | S1 | 180.0° | 61.4° |
| H1 | C1 | C6 | C16 | 57.2° | 61.4° |
| H1 | C1 | C6 | C12 | 64.0° | 175.5° |
| H1A | C1 | C6 | S1 | 60.0° | 178.6° |
| H1A | C1 | C6 | C16 | 177.3° | 58.6° |
| H1A | C1 | C6 | C12 | 56.0° | 64.5° |
| H1B | C1 | C6 | S1 | 60.0° | 58.6° |
| H1B | C1 | C6 | C16 | 62.7° | 178.6° |
| H1B | C1 | C6 | C12 | 176.0° | 55.5° |
| C3 | N1 | C14 | HN1 | 180.0° | 179.9° |
| N1 | C3 | C4 | N2 | 158.7° | 160.0° |
| N1 | C3 | C4 | O3 | 173.8° | 180.0° |
| N1 | C3 | C4 | C5 | 76.0° | 80.0° |
| N1 | C3 | C4 | H4 | 42.1° | 40.0° |
| C3 | N1 | C14 | C13 | 156.4° | 155.0° |
| C3 | N1 | C14 | C15 | 81.0° | 85.0° |
| C3 | N1 | C14 | H14 | 37.8° | 35.1° |
| N1 | C14 | C13 | S1 | 76.5° | 176.4° |
| C14 | N1 | C3 | C4 | 162.5° | 180.0° |
| C14 | N1 | C3 | O3 | 11.4° | 0.1° |
| N1 | C14 | C13 | N3 | 167.8° | 72.0° |
| N1 | C14 | C15 | O4 | 0.7° | 0.0° |
| N1 | C14 | C13 | C15 | 120.7° | 120.1° |
| N1 | C14 | C13 | H14 | 120.5° | 120.0° |
| N1 | C14 | C13 | H13 | 44.5° | 52.1° |
| N1 | C14 | C15 | H14 | 120.5° | 120.0° |
| HN1 | N1 | C3 | C4 | 17.5° | 0.1° |
| HN1 | N1 | C3 | O3 | 168.7° | 179.9° |
| HN1 | N1 | C14 | C13 | 23.6° | 25.1° |
| HN1 | N1 | C14 | C15 | 99.0° | 94.9° |
| HN1 | N1 | C14 | H14 | 142.2° | 145.1° |
| O1 | C2 | C12 | O2 | 163.9° | 179.9° |
| O1 | C2 | C12 | N3 | 11.3° | 156.7° |
| O1 | C2 | C12 | C6 | 104.3° | 79.9° |
| O1 | C2 | C12 | H12 | 134.7° | 38.4° |
| HO1 | O1 | C2 | C12 | 164.1° | 180.0° |
| HO1 | O1 | C2 | O2 | 0.0° | 0.1° |
| S1 | C6 | C12 | C2 | 156.0° | 124.8° |
| C6 | S1 | C13 | N3 | 13.4° | 34.7° |
| S1 | C6 | C12 | N3 | 36.7° | 3.9° |
| S1 | C6 | C16 | C12 | 116.3° | 114.2° |
| S1 | C6 | C12 | H12 | 86.5° | 116.9° |
| C6 | S1 | C13 | C14 | 130.7° | 152.5° |
| C6 | S1 | C13 | H13 | 109.9° | 83.3° |
| S1 | C6 | C16 | H16 | 57.4° | 58.6° |
| S1 | C6 | C16 | H16A | 177.4° | 178.6° |
| S1 | C6 | C16 | H16B | 62.6° | 61.4° |
| S1 | C13 | N3 | C14 | 120.1° | 117.9° |
| S1 | C13 | N3 | H13 | 120.7° | 118.0° |
| S1 | C13 | N3 | C12 | 36.1° | 42.5° |
| S1 | C13 | N3 | HN3 | 156.0° | 166.4° |
| C13 | S1 | C6 | C16 | 133.2° | 100.3° |
| C13 | S1 | C6 | C12 | 13.9° | 18.4° |
| S1 | C13 | C14 | H13 | 121.0° | 124.3° |
| S1 | C13 | C14 | C15 | 162.8° | 63.5° |
| S1 | C13 | C14 | H14 | 44.0° | 56.5° |
| C2 | C12 | N3 | C13 | 167.2° | 152.8° |
| C2 | C12 | N3 | C6 | 121.7° | 120.9° |
| C2 | C12 | N3 | H12 | 117.5° | 118.3° |
| C2 | C12 | N3 | HN3 | 72.8° | 83.4° |
| C2 | C12 | C6 | C16 | 84.2° | 116.7° |
| C2 | C12 | C6 | H12 | 117.5° | 118.4° |
| O2 | C2 | C12 | N3 | 152.6° | 23.4° |
| O2 | C2 | C12 | C6 | 91.8° | 100.0° |
| O2 | C2 | C12 | H12 | 29.2° | 141.6° |
| C4 | N2 | HN2 | HN2A | 120.0° | 123.9° |
| N2 | C4 | C3 | C5 | 125.3° | 120.0° |
| N2 | C4 | C3 | H4 | 116.6° | 120.0° |
| N2 | C4 | C3 | O3 | 27.5° | 20.0° |
| N2 | C4 | C5 | H4 | 116.3° | 120.0° |
| N2 | C4 | C5 | C7 | 42.5° | 140.0° |
| N2 | C4 | C5 | C11 | 142.0° | 40.3° |
| HN2 | N2 | C4 | C3 | 180.0° | 176.1° |
| HN2 | N2 | C4 | C5 | 59.1° | 63.9° |
| HN2 | N2 | C4 | H4 | 58.6° | 56.1° |
| HN2A | N2 | C4 | C3 | 60.0° | 60.0° |
| HN2A | N2 | C4 | C5 | 60.9° | 60.0° |
| HN2A | N2 | C4 | H4 | 178.6° | 180.0° |
| C3 | C4 | C5 | H4 | 121.6° | 120.0° |
| C3 | C4 | C5 | C7 | 79.7° | 100.0° |
| C3 | C4 | C5 | C11 | 95.9° | 79.7° |
| O3 | C3 | C4 | C5 | 97.8° | 100.0° |
| O3 | C3 | C4 | H4 | 144.1° | 140.0° |
| C13 | N3 | C12 | HN3 | 120.0° | 123.9° |
| C13 | N3 | C12 | C6 | 45.5° | 31.9° |
| C13 | N3 | C12 | H12 | 75.3° | 88.9° |
| N3 | C13 | C14 | H13 | 123.4° | 124.2° |
| N3 | C13 | C14 | C15 | 47.1° | 48.0° |
| N3 | C13 | C14 | H14 | 71.7° | 168.0° |
| N3 | C12 | C6 | C16 | 156.5° | 122.5° |
| N3 | C12 | C6 | H12 | 123.2° | 120.8° |
| C12 | N3 | C13 | C14 | 156.2° | 160.4° |
| C12 | N3 | C13 | H13 | 84.6° | 75.5° |
| HN3 | N3 | C12 | C6 | 165.5° | 155.8° |
| HN3 | N3 | C12 | H12 | 44.7° | 35.0° |
| HN3 | N3 | C13 | C14 | 83.9° | 75.7° |
| HN3 | N3 | C13 | H13 | 35.4° | 48.4° |
| C4 | C5 | C7 | C11 | 175.5° | 179.7° |
| C4 | C5 | C7 | C8 | 176.6° | 180.0° |
| C4 | C5 | C7 | H7 | 3.4° | 0.0° |
| C4 | C5 | C11 | C10 | 176.8° | 179.7° |
| C4 | C5 | C11 | H11 | 3.2° | 0.3° |
| H4 | C4 | C5 | C7 | 158.8° | 20.0° |
| H4 | C4 | C5 | C11 | 25.7° | 160.3° |
| O4 | C15 | C14 | C13 | 120.3° | 120.1° |
| O4 | C15 | C14 | H14 | 121.2° | 120.0° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.2° | 0.0° |
| C5 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C5 | C11 | C10 | 1.3° | 0.6° |
| C7 | C5 | C11 | H11 | 178.7° | 180.0° |
| C11 | C5 | C7 | C8 | 1.1° | 0.3° |
| C11 | C5 | C7 | H7 | 178.9° | 179.7° |
| C5 | C11 | C10 | C9 | 0.5° | 0.6° |
| C5 | C11 | C10 | H11 | 180.0° | 179.4° |
| C5 | C11 | C10 | H10 | 179.5° | 179.6° |
| C16 | C6 | C12 | H12 | 33.3° | 1.7° |
| C6 | C16 | H16 | H16A | 120.0° | 120.0° |
| C6 | C16 | H16 | H16B | 120.0° | 120.0° |
| C6 | C16 | H16A | H16B | 120.0° | 120.0° |
| C12 | C6 | C16 | H16 | 58.9° | 55.6° |
| C12 | C6 | C16 | H16A | 61.1° | 64.4° |
| C12 | C6 | C16 | H16B | 178.9° | 175.6° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| H8 | C8 | C9 | C10 | 179.5° | 180.0° |
| H8 | C8 | C9 | H9 | 0.5° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| H9 | C9 | C10 | C11 | 179.6° | 179.7° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| H10 | C10 | C11 | H11 | 0.5° | 0.2° |
| C13 | C14 | C15 | H14 | 118.5° | 120.0° |
| H13 | C13 | C14 | C15 | 76.3° | 172.2° |
| H13 | C13 | C14 | H14 | 165.0° | 67.8° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
