D0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.54Å | 1.58Å | |
| C8 | C1 | sing | 1.54Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N | sing | 1.49Å | 1.29Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.65Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C1 | C17 | sing | 1.54Å | 1.36Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C10 | sing | 1.47Å | 1.16Å | |
| N | C17 | sing | 1.49Å | 1.60Å | |
| C | O | sing | 1.43Å | 1.40Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C1 | 105.9° | 105.1° |
| C8 | C9 | N | 103.7° | 104.6° |
| C9 | C8 | H19 | 110.3° | 110.3° |
| C9 | C8 | H20 | 110.3° | 110.3° |
| C8 | C9 | H21 | 110.9° | 110.4° |
| C8 | C9 | H22 | 110.9° | 110.4° |
| C8 | C1 | C2 | 111.7° | 110.4° |
| C8 | C1 | C | 107.9° | 110.3° |
| C8 | C1 | C17 | 106.7° | 105.0° |
| C1 | C8 | H19 | 110.3° | 110.4° |
| C1 | C8 | H20 | 110.3° | 110.3° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C4 | C3 | H14 | 119.8° | 120.0° |
| C3 | C4 | H15 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H15 | 119.9° | 120.0° |
| C4 | C5 | H16 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.4° | 119.9° |
| C3 | C2 | C7 | 118.8° | 120.0° |
| C2 | C3 | H14 | 119.8° | 120.1° |
| C9 | N | C10 | 116.1° | 111.0° |
| C9 | N | C17 | 109.2° | 104.2° |
| N | C9 | H21 | 110.9° | 110.4° |
| N | C9 | H22 | 110.9° | 110.4° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H16 | 120.1° | 120.0° |
| C5 | C6 | H17 | 119.9° | 120.0° |
| C1 | C2 | C7 | 120.8° | 120.0° |
| C2 | C1 | C | 109.7° | 110.3° |
| C2 | C1 | C17 | 111.2° | 110.3° |
| C2 | C7 | C6 | 120.8° | 120.0° |
| C2 | C7 | H18 | 119.6° | 120.0° |
| C | C1 | C17 | 109.6° | 110.3° |
| C1 | C | O | 108.4° | 109.5° |
| C1 | C | H2 | 109.8° | 109.5° |
| C1 | C | H3 | 109.8° | 109.5° |
| C1 | C17 | N | 106.7° | 104.6° |
| C1 | C17 | H12 | 110.2° | 110.4° |
| C1 | C17 | H13 | 110.1° | 110.4° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C15 | C16 | H11 | 119.6° | 120.1° |
| C16 | C11 | C10 | 121.4° | 120.0° |
| C16 | C11 | C12 | 118.8° | 120.0° |
| C11 | C16 | H11 | 119.7° | 119.9° |
| C10 | N | C17 | 118.2° | 111.0° |
| N | C10 | C11 | 117.7° | 109.4° |
| N | C10 | H5 | 107.3° | 109.5° |
| N | C10 | H6 | 107.4° | 109.5° |
| N | C17 | H12 | 110.1° | 110.4° |
| N | C17 | H13 | 110.2° | 110.4° |
| O | C | H2 | 109.7° | 109.4° |
| O | C | H3 | 109.7° | 109.4° |
| C | O | H4 | 109.5° | 114.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H9 | 120.1° | 120.0° |
| C14 | C15 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H5 | 107.4° | 109.4° |
| C11 | C10 | H6 | 107.4° | 109.5° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| C7 | C6 | H17 | 119.9° | 120.0° |
| C6 | C7 | H18 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H8 | 120.0° | 120.0° |
| C13 | C14 | H9 | 120.1° | 120.0° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| H2 | C | H3 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 110.4° |
| H19 | C8 | H20 | 109.5° | 110.4° |
| H21 | C9 | H22 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C1 | H19 | 119.4° | 118.9° |
| C9 | C8 | C1 | H20 | 119.4° | 118.9° |
| C8 | C9 | N | H21 | 119.1° | 118.8° |
| C8 | C9 | N | H22 | 119.1° | 118.7° |
| C9 | C8 | C1 | C2 | 109.1° | 118.9° |
| C9 | C8 | C1 | C | 130.3° | 118.9° |
| C9 | C8 | C1 | C17 | 12.6° | 0.0° |
| C8 | C9 | N | C10 | 164.3° | 159.0° |
| C8 | C9 | N | C17 | 27.5° | 39.5° |
| C9 | C8 | H19 | H20 | 121.6° | 122.1° |
| C8 | C9 | H21 | H22 | 122.7° | 122.4° |
| C8 | C1 | C2 | C3 | 31.7° | 51.5° |
| C1 | C8 | C9 | N | 26.1° | 23.8° |
| C8 | C1 | C2 | C | 119.5° | 122.2° |
| C8 | C1 | C2 | C17 | 119.1° | 115.6° |
| C8 | C1 | C2 | C7 | 149.4° | 128.8° |
| C8 | C1 | C | C17 | 115.8° | 115.6° |
| C8 | C1 | C17 | N | 2.7° | 23.9° |
| C8 | C1 | C | O | 175.3° | 64.4° |
| C8 | C1 | C | H2 | 64.9° | 55.6° |
| C8 | C1 | C | H3 | 55.4° | 175.6° |
| C8 | C1 | C17 | H12 | 122.2° | 94.9° |
| C8 | C1 | C17 | H13 | 116.9° | 142.7° |
| C1 | C8 | H19 | H20 | 121.6° | 122.2° |
| C1 | C8 | C9 | H21 | 93.0° | 142.6° |
| C1 | C8 | C9 | H22 | 145.1° | 94.9° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | H16 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H16 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | C4 | C3 | H14 | 179.6° | 180.0° |
| C4 | C5 | C6 | H17 | 179.7° | 180.0° |
| C3 | C2 | C1 | C7 | 178.9° | 179.8° |
| C3 | C2 | C1 | C | 87.8° | 173.7° |
| C3 | C2 | C1 | C17 | 150.8° | 64.2° |
| C3 | C2 | C7 | C6 | 0.8° | 0.5° |
| C2 | C3 | C4 | H15 | 179.6° | 180.0° |
| C3 | C2 | C7 | H18 | 179.2° | 179.8° |
| C9 | N | C17 | C1 | 21.2° | 39.5° |
| C9 | N | C10 | C17 | 132.8° | 115.4° |
| C9 | N | C10 | C11 | 83.0° | 74.6° |
| C9 | N | C10 | H5 | 38.1° | 165.5° |
| C9 | N | C10 | H6 | 155.8° | 45.4° |
| C9 | N | C17 | H12 | 140.8° | 79.3° |
| C9 | N | C17 | H13 | 98.4° | 158.3° |
| N | C9 | C8 | H19 | 93.4° | 142.8° |
| N | C9 | C8 | H20 | 145.5° | 95.1° |
| N | C9 | H21 | H22 | 122.7° | 122.4° |
| C5 | C6 | C7 | C2 | 0.2° | 0.5° |
| C5 | C6 | C7 | H17 | 180.0° | 179.8° |
| C6 | C5 | C4 | H15 | 179.8° | 180.0° |
| C5 | C6 | C7 | H18 | 179.8° | 179.8° |
| C2 | C1 | C | C17 | 122.4° | 122.1° |
| C2 | C1 | C17 | N | 124.7° | 142.9° |
| C2 | C1 | C | O | 53.4° | 57.9° |
| C1 | C2 | C7 | C6 | 179.7° | 179.7° |
| C2 | C1 | C | H2 | 173.3° | 177.9° |
| C2 | C1 | C | H3 | 66.4° | 62.1° |
| C2 | C1 | C17 | H12 | 115.7° | 24.0° |
| C2 | C1 | C17 | H13 | 5.1° | 98.3° |
| C1 | C2 | C3 | H14 | 0.2° | 0.0° |
| C1 | C2 | C7 | H18 | 0.3° | 0.0° |
| C2 | C1 | C8 | H19 | 131.5° | 0.1° |
| C2 | C1 | C8 | H20 | 10.3° | 122.2° |
| C7 | C2 | C1 | C | 91.1° | 6.6° |
| C7 | C2 | C1 | C17 | 30.4° | 115.6° |
| C2 | C7 | C6 | H18 | 180.0° | 179.7° |
| C7 | C2 | C3 | H14 | 179.1° | 179.7° |
| C2 | C7 | C6 | H17 | 179.8° | 179.7° |
| C | C1 | C17 | N | 113.8° | 95.0° |
| C1 | C | O | H2 | 119.9° | 120.0° |
| C1 | C | O | H3 | 119.9° | 120.1° |
| C1 | C | H2 | H3 | 120.5° | 120.1° |
| C1 | C | O | H4 | 180.0° | 180.0° |
| C | C1 | C17 | H12 | 5.7° | 146.1° |
| C | C1 | C17 | H13 | 126.6° | 23.8° |
| C | C1 | C8 | H19 | 10.9° | 122.2° |
| C | C1 | C8 | H20 | 110.2° | 0.0° |
| C1 | C17 | N | C10 | 157.0° | 159.1° |
| C1 | C17 | N | H12 | 119.6° | 118.8° |
| C1 | C17 | N | H13 | 119.6° | 118.7° |
| C17 | C1 | C | O | 69.0° | 180.0° |
| C17 | C1 | C | H2 | 50.9° | 60.0° |
| C17 | C1 | C | H3 | 171.2° | 60.0° |
| C1 | C17 | H12 | H13 | 121.3° | 122.3° |
| C17 | C1 | C8 | H19 | 106.8° | 118.8° |
| C17 | C1 | C8 | H20 | 132.1° | 118.9° |
| C15 | C16 | C11 | H11 | 180.0° | 179.5° |
| C16 | C15 | C14 | H10 | 180.0° | 179.7° |
| C15 | C16 | C11 | C10 | 179.2° | 179.7° |
| C15 | C16 | C11 | C12 | 1.3° | 0.5° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C16 | C15 | C14 | H9 | 179.8° | 179.7° |
| C16 | C11 | C10 | N | 77.8° | 90.3° |
| C11 | C16 | C15 | C14 | 0.9° | 0.6° |
| C16 | C11 | C10 | C12 | 177.9° | 179.8° |
| C16 | C11 | C12 | C13 | 1.2° | 0.2° |
| C16 | C11 | C10 | H5 | 43.3° | 149.8° |
| C16 | C11 | C10 | H6 | 161.0° | 29.7° |
| C16 | C11 | C12 | H7 | 178.8° | 179.7° |
| C11 | C16 | C15 | H10 | 179.1° | 179.7° |
| N | C10 | C11 | H5 | 121.1° | 120.0° |
| N | C10 | C11 | H6 | 121.2° | 120.0° |
| N | C10 | C11 | C12 | 104.3° | 90.0° |
| N | C10 | H5 | H6 | 116.3° | 120.1° |
| C10 | N | C17 | H12 | 83.5° | 40.2° |
| C10 | N | C17 | H13 | 37.4° | 82.2° |
| C10 | N | C9 | H21 | 45.2° | 82.2° |
| C10 | N | C9 | H22 | 76.6° | 40.3° |
| C17 | N | C10 | C11 | 49.8° | 170.0° |
| C17 | N | C10 | H5 | 171.0° | 50.1° |
| C17 | N | C10 | H6 | 71.4° | 70.0° |
| N | C17 | H12 | H13 | 121.3° | 122.4° |
| C17 | N | C9 | H21 | 91.5° | 158.3° |
| C17 | N | C9 | H22 | 146.6° | 79.3° |
| O | C | H2 | H3 | 120.5° | 120.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H8 | 179.9° | 179.9° |
| C14 | C15 | C16 | H11 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C11 | C10 | H5 | H6 | 116.3° | 120.0° |
| C10 | C11 | C12 | H7 | 0.9° | 0.0° |
| C10 | C11 | C16 | H11 | 0.8° | 0.3° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 134.6° | 30.0° |
| C12 | C11 | C10 | H6 | 16.9° | 150.0° |
| C11 | C12 | C13 | H8 | 179.4° | 180.0° |
| C12 | C11 | C16 | H11 | 178.7° | 180.0° |
| C7 | C6 | C5 | H16 | 179.7° | 179.8° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | H7 | 179.4° | 180.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| H2 | C | O | H4 | 60.1° | 60.0° |
| H3 | C | O | H4 | 60.2° | 59.9° |
| H7 | C12 | C13 | H8 | 0.6° | 0.0° |
| H8 | C13 | C14 | H9 | 0.1° | 0.0° |
| H9 | C14 | C15 | H10 | 0.2° | 0.0° |
| H10 | C15 | C16 | H11 | 0.9° | 0.2° |
| H14 | C3 | C4 | H15 | 0.4° | 0.0° |
| H15 | C4 | C5 | H16 | 0.2° | 0.0° |
| H16 | C5 | C6 | H17 | 0.3° | 0.0° |
| H17 | C6 | C7 | H18 | 0.2° | 0.0° |
| H19 | C8 | C9 | H21 | 147.6° | 98.4° |
| H19 | C8 | C9 | H22 | 25.7° | 24.0° |
| H20 | C8 | C9 | H21 | 26.4° | 23.7° |
| H20 | C8 | C9 | H22 | 95.4° | 146.1° |
