O15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C7 | sing | 1.53Å | 1.52Å | |
| O2 | C8 | sing | 1.34Å | 1.33Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| O1 | N2 | sing | 1.42Å | 1.36Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | doub | 1.29Å | 1.26Å | |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C8 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| N3 | C1 | doub | 1.30Å | 1.26Å | |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C7 | O1 | 109.2° | 109.5° |
| C10 | C7 | C8 | 110.6° | 109.5° |
| C10 | C7 | C9 | 110.6° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10B | 109.5° | 109.5° |
| O2 | C8 | C7 | 120.6° | 120.0° |
| O2 | C8 | O3 | 118.2° | 119.9° |
| C8 | O2 | HO2 | 109.5° | 117.0° |
| C7 | O1 | N2 | 118.7° | 114.0° |
| O1 | C7 | C8 | 106.7° | 109.4° |
| O1 | C7 | C9 | 109.7° | 109.5° |
| O1 | N2 | C6 | 120.9° | 120.0° |
| C8 | C7 | C9 | 109.9° | 109.4° |
| C7 | C8 | O3 | 121.1° | 120.1° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.4° | 109.5° |
| C7 | C9 | H9B | 109.4° | 109.5° |
| N2 | C6 | C5 | 116.0° | 120.0° |
| N2 | C6 | H6 | 122.0° | 120.0° |
| C6 | C5 | C11 | 118.8° | 120.0° |
| C6 | C5 | C4 | 119.8° | 120.0° |
| C5 | C6 | H6 | 122.0° | 120.0° |
| C5 | C11 | C12 | 119.4° | 120.0° |
| C11 | C5 | C4 | 121.3° | 120.0° |
| C5 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | C2 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C12 | C2 | C3 | 120.8° | 120.0° |
| C12 | C2 | C1 | 118.7° | 119.9° |
| C2 | C12 | H12 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.2° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C1 | N3 | 117.7° | 120.0° |
| C2 | C1 | N1 | 121.3° | 120.1° |
| N3 | C1 | N1 | 121.0° | 120.0° |
| C1 | N3 | HN3 | 112.0° | 120.0° |
| C1 | N1 | HN1 | 120.0° | 120.0° |
| C1 | N1 | HN1A | 120.0° | 120.1° |
| HN1 | N1 | HN1A | 120.0° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C7 | C8 | O2 | 79.0° | 60.0° |
| C10 | C7 | O1 | C8 | 119.5° | 120.0° |
| C10 | C7 | O1 | C9 | 121.4° | 120.1° |
| C10 | C7 | O1 | N2 | 171.3° | 60.0° |
| C10 | C7 | C8 | C9 | 122.5° | 120.0° |
| C10 | C7 | C8 | O3 | 103.3° | 120.0° |
| C10 | C7 | C9 | H9 | 180.0° | 60.0° |
| C10 | C7 | C9 | H9A | 60.0° | 59.9° |
| C10 | C7 | C9 | H9B | 60.0° | 180.0° |
| C7 | C10 | H10 | H10A | 120.0° | 120.1° |
| C7 | C10 | H10 | H10B | 120.0° | 120.0° |
| C7 | C10 | H10A | H10B | 120.0° | 120.0° |
| O2 | C8 | C7 | O1 | 39.7° | 180.0° |
| O2 | C8 | C7 | O3 | 177.8° | 180.0° |
| O2 | C8 | C7 | C9 | 158.6° | 60.1° |
| O1 | C7 | C8 | C9 | 118.9° | 120.0° |
| C7 | O1 | N2 | C6 | 152.5° | 180.0° |
| O1 | C7 | C8 | O3 | 138.1° | 0.0° |
| O1 | C7 | C9 | H9 | 59.4° | 60.0° |
| O1 | C7 | C9 | H9A | 179.5° | 180.0° |
| O1 | C7 | C9 | H9B | 60.6° | 59.9° |
| O1 | C7 | C10 | H10 | 180.0° | 60.0° |
| O1 | C7 | C10 | H10A | 60.0° | 180.0° |
| O1 | C7 | C10 | H10B | 60.0° | 60.0° |
| N2 | O1 | C7 | C8 | 69.2° | 180.0° |
| N2 | O1 | C7 | C9 | 49.8° | 60.0° |
| O1 | N2 | C6 | C5 | 179.4° | 180.0° |
| O1 | N2 | C6 | H6 | 0.6° | 0.1° |
| C7 | C8 | O2 | HO2 | 177.9° | 180.0° |
| C8 | C7 | C9 | H9 | 57.6° | 180.0° |
| C8 | C7 | C9 | H9A | 62.4° | 60.1° |
| C8 | C7 | C9 | H9B | 177.6° | 60.0° |
| C8 | C7 | C10 | H10 | 62.9° | 60.0° |
| C8 | C7 | C10 | H10A | 57.1° | 60.0° |
| C8 | C7 | C10 | H10B | 177.1° | 180.0° |
| C9 | C7 | C8 | O3 | 19.2° | 120.0° |
| C7 | C9 | H9 | H9A | 120.0° | 120.0° |
| C7 | C9 | H9 | H9B | 120.0° | 120.0° |
| C7 | C9 | H9A | H9B | 120.0° | 120.1° |
| C9 | C7 | C10 | H10 | 59.1° | 180.0° |
| C9 | C7 | C10 | H10A | 179.1° | 59.9° |
| C9 | C7 | C10 | H10B | 60.9° | 60.0° |
| N2 | C6 | C5 | H6 | 180.0° | 179.9° |
| N2 | C6 | C5 | C11 | 139.8° | 0.0° |
| N2 | C6 | C5 | C4 | 37.6° | 180.0° |
| C6 | C5 | C11 | C4 | 177.4° | 180.0° |
| C6 | C5 | C11 | C12 | 178.7° | 179.7° |
| C6 | C5 | C4 | C3 | 178.5° | 180.0° |
| C6 | C5 | C4 | H4 | 1.5° | 0.1° |
| C6 | C5 | C11 | H11 | 1.3° | 0.0° |
| O3 | C8 | O2 | HO2 | 0.0° | 0.1° |
| C5 | C11 | C12 | H11 | 180.0° | 179.7° |
| C5 | C11 | C12 | C2 | 0.4° | 0.6° |
| C11 | C5 | C4 | C3 | 1.1° | 0.0° |
| C11 | C5 | C4 | H4 | 178.9° | 180.0° |
| C11 | C5 | C6 | H6 | 40.2° | 180.0° |
| C5 | C11 | C12 | H12 | 179.6° | 180.0° |
| C12 | C11 | C5 | C4 | 1.3° | 0.3° |
| C11 | C12 | C2 | H12 | 180.0° | 179.4° |
| C11 | C12 | C2 | C3 | 0.7° | 0.6° |
| C11 | C12 | C2 | C1 | 179.3° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 142.4° | 0.1° |
| C4 | C5 | C11 | H11 | 178.7° | 180.0° |
| C12 | C2 | C3 | C4 | 0.9° | 0.3° |
| C12 | C2 | C3 | C1 | 178.5° | 179.7° |
| C12 | C2 | C1 | N3 | 21.4° | 180.0° |
| C12 | C2 | C1 | N1 | 158.6° | 0.3° |
| C12 | C2 | C3 | H3 | 179.1° | 179.8° |
| C2 | C12 | C11 | H11 | 179.6° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C3 | C2 | C1 | N3 | 157.1° | 0.3° |
| C3 | C2 | C1 | N1 | 22.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C12 | H12 | 179.3° | 180.0° |
| C2 | C1 | N3 | N1 | 180.0° | 179.7° |
| C2 | C1 | N1 | HN1 | 180.0° | 0.0° |
| C2 | C1 | N1 | HN1A | 0.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.6° | 0.1° |
| C2 | C1 | N3 | HN3 | 180.0° | 179.8° |
| C1 | C2 | C12 | H12 | 0.8° | 0.3° |
| N3 | C1 | N1 | HN1 | 0.0° | 179.7° |
| N3 | C1 | N1 | HN1A | 180.0° | 0.3° |
| C1 | N1 | HN1 | HN1A | 180.0° | 180.0° |
| N1 | C1 | N3 | HN3 | 0.0° | 0.1° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 0.4° | 0.3° |
