MPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C11 | sing | 1.36Å | 1.37Å | |
| O | C12 | sing | 1.43Å | 1.46Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.31Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.37Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C6 | doub | 1.30Å | 1.30Å | Aromatic |
| C6 | C14 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C14 | sing | 1.53Å | 1.49Å | |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O | C12 | 124.7° | 117.0° |
| O | C11 | C10 | 119.6° | 120.9° |
| O | C11 | C13 | 121.2° | 120.8° |
| O | C12 | H12 | 109.5° | 109.5° |
| O | C12 | H12A | 109.5° | 109.5° |
| O | C12 | H12B | 109.5° | 109.5° |
| C2 | C1 | N4 | 137.2° | 133.9° |
| C2 | C1 | C5 | 117.0° | 119.0° |
| C1 | C2 | C3 | 119.9° | 118.2° |
| C1 | C2 | H2 | 120.0° | 120.9° |
| N4 | C1 | C5 | 105.8° | 107.1° |
| C1 | N4 | C6 | 110.4° | 109.5° |
| C1 | C5 | N1 | 119.0° | 120.4° |
| C1 | C5 | N2 | 104.7° | 105.8° |
| C4 | N1 | C5 | 124.1° | 121.6° |
| N1 | C4 | C3 | 119.4° | 121.4° |
| N1 | C4 | H4 | 120.3° | 119.4° |
| N1 | C5 | N2 | 136.3° | 133.8° |
| C2 | C3 | C4 | 120.5° | 119.5° |
| C3 | C2 | H2 | 120.0° | 120.9° |
| C2 | C3 | H3 | 119.7° | 120.2° |
| C5 | N2 | C6 | 108.4° | 107.4° |
| C5 | N2 | HN2 | 125.8° | 126.3° |
| N2 | C6 | N4 | 110.7° | 110.1° |
| N2 | C6 | C14 | 123.2° | 124.9° |
| C6 | N2 | HN2 | 125.8° | 126.3° |
| C4 | C3 | H3 | 119.8° | 120.3° |
| C3 | C4 | H4 | 120.3° | 119.3° |
| C8 | N3 | C9 | 120.7° | 121.9° |
| N3 | C8 | C7 | 121.1° | 119.6° |
| N3 | C8 | C13 | 120.2° | 120.8° |
| N3 | C9 | C10 | 122.5° | 120.8° |
| N3 | C9 | H9 | 118.7° | 119.6° |
| N4 | C6 | C14 | 126.1° | 124.9° |
| C6 | C14 | C7 | 101.7° | 109.4° |
| C6 | C14 | H14 | 112.2° | 109.5° |
| C6 | C14 | H14A | 112.2° | 109.5° |
| C8 | C7 | C14 | 112.3° | 109.4° |
| C7 | C8 | C13 | 118.7° | 119.6° |
| C8 | C7 | H7 | 108.5° | 109.5° |
| C8 | C7 | H7A | 108.5° | 109.5° |
| C14 | C7 | H7 | 108.5° | 109.5° |
| C14 | C7 | H7A | 108.5° | 109.4° |
| C7 | C14 | H14 | 112.1° | 109.4° |
| C7 | C14 | H14A | 112.1° | 109.5° |
| C8 | C13 | C11 | 119.0° | 119.1° |
| C8 | C13 | H13 | 120.5° | 120.4° |
| C9 | C10 | C11 | 118.2° | 119.1° |
| C10 | C9 | H9 | 118.7° | 119.6° |
| C9 | C10 | H10 | 120.9° | 120.5° |
| C10 | C11 | C13 | 119.3° | 118.3° |
| C11 | C10 | H10 | 120.9° | 120.4° |
| C11 | C13 | H13 | 120.5° | 120.4° |
| H7 | C7 | H7A | 110.4° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H14 | C14 | H14A | 106.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C11 | C13 | C8 | 179.7° | 180.0° |
| O | C11 | C10 | C9 | 179.9° | 179.9° |
| O | C11 | C10 | C13 | 179.5° | 179.9° |
| O | C11 | C10 | H10 | 0.2° | 0.0° |
| C11 | O | C12 | H12 | 180.0° | 60.0° |
| C11 | O | C12 | H12A | 60.0° | 60.0° |
| C11 | O | C12 | H12B | 60.0° | 179.9° |
| O | C11 | C13 | H13 | 0.3° | 0.1° |
| C12 | O | C11 | C10 | 178.8° | 0.0° |
| C12 | O | C11 | C13 | 0.7° | 180.0° |
| O | C12 | H12 | H12A | 120.0° | 120.0° |
| O | C12 | H12 | H12B | 120.0° | 120.0° |
| O | C12 | H12A | H12B | 120.0° | 120.0° |
| C2 | C1 | N4 | C5 | 179.7° | 179.6° |
| C2 | C1 | C5 | N1 | 0.2° | 0.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C5 | N2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | N4 | C6 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| N4 | C1 | C5 | N1 | 180.0° | 179.6° |
| N4 | C1 | C2 | C3 | 179.9° | 179.9° |
| N4 | C1 | C5 | N2 | 0.3° | 0.3° |
| C1 | N4 | C6 | N2 | 0.8° | 0.3° |
| C1 | N4 | C6 | C14 | 177.8° | 179.9° |
| N4 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C5 | N1 | C4 | 0.1° | 0.7° |
| C1 | C5 | N1 | N2 | 179.6° | 179.1° |
| C5 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C5 | N2 | C6 | 0.1° | 0.1° |
| C5 | C1 | N4 | C6 | 0.7° | 0.4° |
| C5 | C1 | C2 | H2 | 179.7° | 179.6° |
| C1 | C5 | N2 | HN2 | 179.9° | 180.0° |
| N1 | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | N1 | C5 | N2 | 179.7° | 179.8° |
| N1 | C4 | C3 | H4 | 180.0° | 179.7° |
| N1 | C4 | C3 | H3 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 179.5° | 179.3° |
| C5 | N1 | C4 | C3 | 0.0° | 0.3° |
| N1 | C5 | N2 | HN2 | 0.5° | 0.9° |
| C5 | N1 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.8° |
| C5 | N2 | C6 | N4 | 0.5° | 0.1° |
| C5 | N2 | C6 | C14 | 177.7° | 179.9° |
| N2 | C6 | N4 | C14 | 177.0° | 179.9° |
| N2 | C6 | C14 | C7 | 68.3° | 125.0° |
| N2 | C6 | C14 | H14 | 51.6° | 115.0° |
| N2 | C6 | C14 | H14A | 171.7° | 5.0° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| N3 | C8 | C7 | C13 | 177.4° | 179.9° |
| N3 | C8 | C7 | C14 | 144.7° | 55.1° |
| C8 | N3 | C9 | C10 | 0.5° | 0.0° |
| N3 | C8 | C13 | C11 | 0.7° | 0.1° |
| N3 | C8 | C7 | H7 | 24.7° | 65.0° |
| N3 | C8 | C7 | H7A | 95.3° | 175.0° |
| C8 | N3 | C9 | H9 | 179.5° | 180.0° |
| N3 | C8 | C13 | H13 | 179.4° | 180.0° |
| C9 | N3 | C8 | C7 | 178.3° | 180.0° |
| C9 | N3 | C8 | C13 | 1.0° | 0.1° |
| N3 | C9 | C10 | H9 | 180.0° | 180.0° |
| N3 | C9 | C10 | C11 | 0.3° | 0.0° |
| N3 | C9 | C10 | H10 | 179.7° | 179.9° |
| N4 | C6 | C14 | C7 | 108.3° | 55.1° |
| N4 | C6 | N2 | HN2 | 179.5° | 179.8° |
| N4 | C6 | C14 | H14 | 131.7° | 64.9° |
| N4 | C6 | C14 | H14A | 11.7° | 175.1° |
| C6 | C14 | C7 | C8 | 147.9° | 180.0° |
| C6 | C14 | C7 | H14 | 120.0° | 120.0° |
| C6 | C14 | C7 | H14A | 120.0° | 120.0° |
| C14 | C6 | N2 | HN2 | 2.3° | 0.1° |
| C6 | C14 | C7 | H7 | 27.9° | 60.0° |
| C6 | C14 | C7 | H7A | 92.2° | 60.0° |
| C6 | C14 | H14 | H14A | 123.2° | 120.0° |
| C8 | C7 | C14 | H7 | 120.0° | 120.0° |
| C8 | C7 | C14 | H7A | 120.0° | 120.0° |
| C7 | C8 | C13 | C11 | 178.1° | 180.0° |
| C8 | C7 | H7 | H7A | 118.8° | 120.0° |
| C7 | C8 | C13 | H13 | 2.0° | 0.1° |
| C8 | C7 | C14 | H14 | 27.9° | 60.0° |
| C8 | C7 | C14 | H14A | 92.1° | 60.0° |
| C14 | C7 | C8 | C13 | 37.9° | 125.0° |
| C14 | C7 | H7 | H7A | 118.9° | 120.0° |
| C7 | C14 | H14 | H14A | 123.1° | 120.0° |
| C8 | C13 | C11 | C10 | 0.1° | 0.0° |
| C8 | C13 | C11 | H13 | 180.0° | 179.9° |
| C13 | C8 | C7 | H7 | 158.0° | 114.9° |
| C13 | C8 | C7 | H7A | 82.0° | 5.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C13 | 0.6° | 0.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C11 | C13 | H13 | 179.8° | 180.0° |
| C13 | C11 | C10 | H10 | 179.4° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H3 | C3 | C4 | H4 | 0.0° | 0.3° |
| H7 | C7 | C14 | H14 | 92.1° | 60.0° |
| H7 | C7 | C14 | H14A | 147.9° | 180.0° |
| H7A | C7 | C14 | H14 | 147.8° | 180.0° |
| H7A | C7 | C14 | H14A | 27.8° | 60.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
