D66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | O1 | sing | 1.36Å | 1.40Å | |
| C17 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.30Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | O3 | doub | 1.21Å | 1.25Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | O4 | doub | 1.21Å | 1.26Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | O5 | sing | 1.34Å | 1.33Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.5° |
| O1 | C1 | H1B | 109.5° | 109.5° |
| C1 | O1 | C2 | 121.7° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C7 | N1 | HN1 | 109.5° | 111.0° |
| C7 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C7 | C6 | 109.1° | 109.4° |
| N1 | C7 | C8 | 112.0° | 109.5° |
| N1 | C7 | H7 | 106.9° | 109.4° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
| O1 | C2 | C17 | 122.0° | 120.1° |
| O1 | C2 | C3 | 120.0° | 120.0° |
| C17 | C2 | C3 | 118.0° | 119.9° |
| C2 | C17 | C16 | 121.3° | 119.9° |
| C2 | C17 | H17 | 119.3° | 120.1° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C10 | N2 | C9 | 116.7° | 120.0° |
| C10 | N2 | HN2 | 121.7° | 120.0° |
| N2 | C10 | C11 | 110.2° | 109.5° |
| N2 | C10 | C15 | 111.3° | 109.5° |
| N2 | C10 | H10 | 107.4° | 109.4° |
| C9 | N2 | HN2 | 121.6° | 120.0° |
| N2 | C9 | O3 | 118.8° | 120.0° |
| N2 | C9 | C8 | 118.0° | 120.0° |
| C8 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C8 | C7 | 111.8° | 109.5° |
| O2 | C8 | C9 | 112.4° | 109.5° |
| O2 | C8 | H8 | 105.2° | 109.5° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| O3 | C9 | C8 | 123.3° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | C16 | 118.9° | 120.1° |
| O4 | C15 | O5 | 118.8° | 120.0° |
| O4 | C15 | C10 | 123.9° | 120.0° |
| C6 | C5 | C16 | 122.7° | 119.9° |
| C5 | C6 | C7 | 116.2° | 109.5° |
| C5 | C6 | H6 | 107.3° | 109.5° |
| C5 | C6 | H6A | 107.3° | 109.5° |
| C5 | C16 | C17 | 120.0° | 120.0° |
| C5 | C16 | H16 | 120.0° | 120.0° |
| C15 | O5 | HO5 | 109.5° | 117.0° |
| O5 | C15 | C10 | 117.2° | 120.0° |
| C7 | C6 | H6 | 107.3° | 109.5° |
| C7 | C6 | H6A | 107.3° | 109.4° |
| C6 | C7 | C8 | 105.9° | 109.5° |
| C6 | C7 | H7 | 112.9° | 109.5° |
| H6 | C6 | H6A | 111.5° | 109.5° |
| C8 | C7 | H7 | 110.0° | 109.5° |
| C7 | C8 | C9 | 107.7° | 109.5° |
| C7 | C8 | H8 | 110.1° | 109.5° |
| C9 | C8 | H8 | 109.6° | 109.5° |
| C11 | C10 | C15 | 108.5° | 109.5° |
| C11 | C10 | H10 | 110.3° | 109.4° |
| C10 | C11 | C12 | 114.5° | 109.5° |
| C10 | C11 | H11 | 107.8° | 109.4° |
| C10 | C11 | H11A | 107.8° | 109.5° |
| C15 | C10 | H10 | 109.2° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C12 | C11 | H11A | 107.8° | 109.5° |
| C11 | C12 | C14 | 106.1° | 109.5° |
| C11 | C12 | C13 | 113.2° | 109.5° |
| C11 | C12 | H12 | 110.5° | 109.5° |
| H11 | C11 | H11A | 111.0° | 109.5° |
| C14 | C12 | C13 | 112.8° | 109.5° |
| C14 | C12 | H12 | 110.9° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.5° | 109.5° |
| C12 | C14 | H14B | 109.5° | 109.4° |
| C13 | C12 | H12 | 103.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.5° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O1 | C2 | C17 | 11.6° | 0.3° |
| C1 | O1 | C2 | C3 | 167.3° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | O1 | C2 | 180.0° | 60.0° |
| H1A | C1 | O1 | C2 | 60.0° | 180.0° |
| H1B | C1 | O1 | C2 | 60.0° | 59.9° |
| C7 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C7 | C8 | O2 | 27.7° | 65.0° |
| N1 | C7 | C6 | C5 | 90.6° | 65.0° |
| N1 | C7 | C6 | C8 | 120.7° | 120.0° |
| N1 | C7 | C6 | H7 | 118.7° | 119.9° |
| N1 | C7 | C6 | H6 | 29.4° | 55.0° |
| N1 | C7 | C6 | H6A | 149.4° | 175.0° |
| N1 | C7 | C8 | H7 | 118.8° | 120.0° |
| N1 | C7 | C8 | C9 | 151.6° | 55.0° |
| N1 | C7 | C8 | H8 | 89.0° | 175.0° |
| HN1 | N1 | C7 | C6 | 180.0° | 60.0° |
| HN1 | N1 | C7 | C8 | 63.0° | 60.0° |
| HN1 | N1 | C7 | H7 | 57.6° | 180.0° |
| HN1A | N1 | C7 | C6 | 60.0° | 176.1° |
| HN1A | N1 | C7 | C8 | 176.9° | 63.9° |
| HN1A | N1 | C7 | H7 | 62.4° | 56.1° |
| O1 | C2 | C17 | C3 | 179.0° | 179.7° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C3 | H3 | 0.1° | 0.0° |
| O1 | C2 | C17 | C16 | 179.4° | 179.7° |
| O1 | C2 | C17 | H17 | 0.6° | 0.3° |
| C17 | C2 | C3 | C4 | 0.9° | 0.3° |
| C17 | C2 | C3 | H3 | 179.1° | 179.7° |
| C2 | C17 | C16 | C5 | 0.4° | 0.5° |
| C2 | C17 | C16 | H17 | 180.0° | 179.5° |
| C2 | C17 | C16 | H16 | 179.6° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C2 | C17 | C16 | 0.4° | 0.6° |
| C3 | C2 | C17 | H17 | 179.6° | 180.0° |
| C10 | N2 | C9 | HN2 | 180.0° | 180.0° |
| C10 | N2 | C9 | O3 | 1.2° | 0.1° |
| N2 | C10 | C15 | O4 | 173.9° | 0.0° |
| N2 | C10 | C15 | O5 | 3.9° | 180.0° |
| C10 | N2 | C9 | C8 | 177.5° | 180.0° |
| N2 | C10 | C11 | C15 | 122.1° | 120.0° |
| N2 | C10 | C11 | H10 | 118.4° | 119.9° |
| N2 | C10 | C15 | H10 | 118.4° | 120.0° |
| N2 | C10 | C11 | C12 | 79.9° | 63.3° |
| N2 | C10 | C11 | H11 | 40.1° | 56.7° |
| N2 | C10 | C11 | H11A | 160.1° | 176.7° |
| N2 | C9 | C8 | O2 | 73.9° | 175.0° |
| N2 | C9 | O3 | C8 | 178.6° | 179.9° |
| N2 | C9 | C8 | C7 | 162.5° | 65.0° |
| N2 | C9 | C8 | H8 | 42.7° | 55.0° |
| C9 | N2 | C10 | C11 | 152.7° | 155.0° |
| C9 | N2 | C10 | C15 | 86.9° | 85.0° |
| C9 | N2 | C10 | H10 | 32.5° | 35.1° |
| HN2 | N2 | C9 | O3 | 178.8° | 180.0° |
| HN2 | N2 | C9 | C8 | 2.5° | 0.0° |
| HN2 | N2 | C10 | C11 | 27.3° | 25.0° |
| HN2 | N2 | C10 | C15 | 93.0° | 95.0° |
| HN2 | N2 | C10 | H10 | 147.5° | 144.9° |
| O2 | C8 | C9 | O3 | 107.5° | 4.9° |
| O2 | C8 | C7 | C6 | 146.5° | 55.0° |
| O2 | C8 | C7 | C9 | 123.9° | 120.0° |
| O2 | C8 | C7 | H8 | 116.6° | 120.0° |
| O2 | C8 | C7 | H7 | 91.1° | 175.0° |
| O2 | C8 | C9 | H8 | 116.6° | 120.0° |
| HO2 | O2 | C8 | C7 | 180.0° | 60.0° |
| HO2 | O2 | C8 | C9 | 58.7° | 60.0° |
| HO2 | O2 | C8 | H8 | 60.4° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.1° | 180.0° |
| C3 | C4 | C5 | C16 | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| O3 | C9 | C8 | C7 | 16.1° | 115.0° |
| O3 | C9 | C8 | H8 | 135.9° | 124.9° |
| C4 | C5 | C6 | C16 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 130.5° | 90.0° |
| C4 | C5 | C6 | H6 | 10.5° | 150.0° |
| C4 | C5 | C6 | H6A | 109.5° | 30.0° |
| C4 | C5 | C16 | C17 | 0.7° | 0.2° |
| C4 | C5 | C16 | H16 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 0.9° | 0.0° |
| H4 | C4 | C5 | C16 | 179.8° | 180.0° |
| O4 | C15 | O5 | C10 | 177.9° | 179.9° |
| O4 | C15 | O5 | HO5 | 0.0° | 0.1° |
| O4 | C15 | C10 | C11 | 52.5° | 120.0° |
| O4 | C15 | C10 | H10 | 67.7° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 117.3° | 120.0° |
| C5 | C6 | C7 | C8 | 148.7° | 175.0° |
| C5 | C6 | C7 | H7 | 28.2° | 54.9° |
| C6 | C5 | C16 | C17 | 179.5° | 179.7° |
| C6 | C5 | C16 | H16 | 0.5° | 0.0° |
| C16 | C5 | C6 | C7 | 50.7° | 90.0° |
| C16 | C5 | C6 | H6 | 170.8° | 30.0° |
| C16 | C5 | C6 | H6A | 69.2° | 150.1° |
| C5 | C16 | C17 | H16 | 180.0° | 179.7° |
| C5 | C16 | C17 | H17 | 179.6° | 180.0° |
| O5 | C15 | C10 | C11 | 125.2° | 60.0° |
| O5 | C15 | C10 | H10 | 114.5° | 60.0° |
| HO5 | O5 | C15 | C10 | 177.9° | 180.0° |
| C7 | C6 | H6 | H6A | 117.2° | 119.9° |
| C6 | C7 | C8 | H7 | 122.4° | 120.0° |
| C6 | C7 | C8 | C9 | 89.6° | 175.0° |
| C6 | C7 | C8 | H8 | 29.8° | 65.0° |
| H6 | C6 | C7 | C8 | 91.3° | 65.0° |
| H6 | C6 | C7 | H7 | 148.2° | 174.9° |
| H6A | C6 | C7 | C8 | 28.7° | 55.0° |
| H6A | C6 | C7 | H7 | 91.9° | 65.0° |
| C7 | C8 | C9 | H8 | 119.8° | 120.0° |
| H7 | C7 | C8 | C9 | 32.8° | 65.0° |
| H7 | C7 | C8 | H8 | 152.2° | 55.0° |
| C11 | C10 | C15 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 117.9° | 120.0° |
| C10 | C11 | C12 | C14 | 175.2° | 65.9° |
| C10 | C11 | C12 | C13 | 60.7° | 174.2° |
| C10 | C11 | C12 | H12 | 54.9° | 54.2° |
| C15 | C10 | C11 | C12 | 158.0° | 176.7° |
| C15 | C10 | C11 | H11 | 82.0° | 63.4° |
| C15 | C10 | C11 | H11A | 38.0° | 56.6° |
| H10 | C10 | C11 | C12 | 38.5° | 56.6° |
| H10 | C10 | C11 | H11 | 158.5° | 176.6° |
| H10 | C10 | C11 | H11A | 81.5° | 63.4° |
| C12 | C11 | H11 | H11A | 117.9° | 120.0° |
| C11 | C12 | C14 | C13 | 124.4° | 120.0° |
| C11 | C12 | C14 | H12 | 120.1° | 120.1° |
| C11 | C12 | C13 | H12 | 119.7° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 57.2° |
| C11 | C12 | C13 | H13A | 60.0° | 177.2° |
| C11 | C12 | C13 | H13B | 60.0° | 62.8° |
| C11 | C12 | C14 | H14 | 180.0° | 60.0° |
| C11 | C12 | C14 | H14A | 60.0° | 179.9° |
| C11 | C12 | C14 | H14B | 60.0° | 60.0° |
| H11 | C11 | C12 | C14 | 55.2° | 174.2° |
| H11 | C11 | C12 | C13 | 179.3° | 54.2° |
| H11 | C11 | C12 | H12 | 65.1° | 65.8° |
| H11A | C11 | C12 | C14 | 64.8° | 54.2° |
| H11A | C11 | C12 | C13 | 59.4° | 65.8° |
| H11A | C11 | C12 | H12 | 174.9° | 174.2° |
| C14 | C12 | C13 | H12 | 119.9° | 120.0° |
| C14 | C12 | C13 | H13 | 59.5° | 62.8° |
| C14 | C12 | C13 | H13A | 60.4° | 57.2° |
| C14 | C12 | C13 | H13B | 179.6° | 177.2° |
| C12 | C14 | H14 | H14A | 120.0° | 120.0° |
| C12 | C14 | H14 | H14B | 120.0° | 120.0° |
| C12 | C14 | H14A | H14B | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 55.6° | 180.0° |
| C13 | C12 | C14 | H14A | 175.6° | 60.0° |
| C13 | C12 | C14 | H14B | 64.4° | 60.0° |
| H12 | C12 | C13 | H13 | 60.4° | 177.2° |
| H12 | C12 | C13 | H13A | 179.7° | 62.7° |
| H12 | C12 | C13 | H13B | 59.7° | 57.2° |
| H12 | C12 | C14 | H14 | 59.9° | 60.0° |
| H12 | C12 | C14 | H14A | 60.1° | 60.0° |
| H12 | C12 | C14 | H14B | 180.0° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.3° |
