1D1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C14 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.55Å | 1.53Å | |
| C20 | C16 | sing | 1.54Å | 1.52Å | |
| N7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C24 | N12 | sing | 1.47Å | 1.47Å | |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C2 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | N11 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | N12 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.42Å | |
| N11 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.55Å | 1.53Å | |
| C10 | N15 | sing | 1.38Å | 1.41Å | |
| C5 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C13 | O23 | doub | 1.21Å | 1.25Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| N15 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C14 | 114.2° | 109.5° |
| C22 | C21 | H6 | 108.3° | 109.5° |
| C22 | C21 | H7 | 108.3° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.4° | 109.5° |
| C21 | C22 | H10 | 109.4° | 109.5° |
| C21 | C14 | C13 | 103.0° | 109.4° |
| C21 | C14 | N15 | 106.8° | 109.3° |
| C21 | C14 | H5 | 109.7° | 109.2° |
| C14 | C21 | H6 | 108.3° | 109.5° |
| C14 | C21 | H7 | 108.3° | 109.5° |
| C4 | C3 | C2 | 105.0° | 107.3° |
| C3 | C4 | C5 | 107.9° | 107.7° |
| C4 | C3 | H20 | 127.5° | 126.4° |
| C3 | C4 | H21 | 126.0° | 126.1° |
| C3 | C2 | C6 | 132.5° | 126.1° |
| C3 | C2 | N1 | 111.6° | 107.9° |
| C2 | C3 | H20 | 127.5° | 126.3° |
| C19 | C20 | C16 | 104.0° | 104.2° |
| C20 | C19 | C18 | 107.4° | 102.8° |
| C19 | C20 | H12 | 110.9° | 110.4° |
| C19 | C20 | H13 | 110.8° | 110.5° |
| C20 | C19 | H14 | 110.0° | 110.7° |
| C20 | C19 | H15 | 110.0° | 110.7° |
| C20 | C16 | N15 | 118.1° | 110.0° |
| C20 | C16 | C17 | 106.2° | 106.6° |
| C20 | C16 | H11 | 105.9° | 110.1° |
| C16 | C20 | H12 | 110.8° | 110.5° |
| C16 | C20 | H13 | 110.8° | 110.5° |
| C8 | N7 | C6 | 122.1° | 120.9° |
| N7 | C8 | C9 | 119.5° | 118.9° |
| N7 | C8 | H4 | 120.2° | 120.6° |
| N7 | C6 | C2 | 119.5° | 119.0° |
| N7 | C6 | N11 | 121.7° | 122.0° |
| C8 | C9 | N12 | 122.6° | 121.1° |
| C8 | C9 | C10 | 118.0° | 119.0° |
| C9 | C8 | H4 | 120.3° | 120.5° |
| C4 | C5 | N1 | 109.0° | 108.5° |
| C5 | C4 | H21 | 126.1° | 126.2° |
| C4 | C5 | H22 | 125.5° | 125.7° |
| C24 | N12 | C9 | 120.5° | 120.7° |
| C24 | N12 | C13 | 119.4° | 120.7° |
| N12 | C24 | H1 | 109.5° | 109.4° |
| N12 | C24 | H2 | 109.4° | 109.5° |
| N12 | C24 | H3 | 109.5° | 109.5° |
| C6 | C2 | N1 | 115.9° | 126.1° |
| C2 | C6 | N11 | 118.8° | 119.0° |
| C2 | N1 | C5 | 106.5° | 108.6° |
| C2 | N1 | H23 | 126.7° | 125.7° |
| C6 | N11 | C10 | 120.4° | 120.4° |
| N12 | C9 | C10 | 119.4° | 120.0° |
| C9 | N12 | C13 | 120.0° | 118.5° |
| C9 | C10 | N11 | 118.4° | 118.8° |
| C9 | C10 | N15 | 120.9° | 120.6° |
| N12 | C13 | O23 | 119.7° | 120.4° |
| N12 | C13 | C14 | 122.9° | 119.3° |
| N11 | C10 | N15 | 120.7° | 120.6° |
| C19 | C18 | C17 | 107.2° | 104.2° |
| C18 | C19 | H14 | 110.0° | 110.8° |
| C18 | C19 | H15 | 110.0° | 110.8° |
| C19 | C18 | H16 | 110.0° | 110.5° |
| C19 | C18 | H17 | 110.0° | 110.5° |
| C10 | N15 | C14 | 120.7° | 112.4° |
| C10 | N15 | C16 | 117.3° | 110.9° |
| N1 | C5 | H22 | 125.5° | 125.7° |
| C5 | N1 | H23 | 126.7° | 125.7° |
| O23 | C13 | C14 | 117.3° | 120.3° |
| C13 | C14 | N15 | 116.0° | 110.2° |
| C13 | C14 | H5 | 110.4° | 109.3° |
| C14 | N15 | C16 | 122.0° | 111.0° |
| N15 | C14 | H5 | 110.6° | 109.3° |
| N15 | C16 | C17 | 113.8° | 110.0° |
| N15 | C16 | H11 | 106.3° | 110.0° |
| C16 | C17 | C18 | 105.1° | 106.7° |
| C17 | C16 | H11 | 105.8° | 110.1° |
| C16 | C17 | H18 | 110.6° | 110.0° |
| C16 | C17 | H19 | 110.6° | 110.1° |
| C17 | C18 | H16 | 110.0° | 110.5° |
| C17 | C18 | H17 | 110.0° | 110.5° |
| C18 | C17 | H18 | 110.5° | 110.0° |
| C18 | C17 | H19 | 110.5° | 110.0° |
| H1 | C24 | H2 | 109.5° | 109.5° |
| H1 | C24 | H3 | 109.4° | 109.5° |
| H2 | C24 | H3 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 110.6° |
| H14 | C19 | H15 | 109.5° | 110.8° |
| H16 | C18 | H17 | 109.5° | 110.6° |
| H18 | C17 | H19 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C14 | H6 | 120.7° | 120.0° |
| C22 | C21 | C14 | H7 | 120.7° | 120.0° |
| C22 | C21 | C14 | C13 | 65.1° | 62.4° |
| C22 | C21 | C14 | N15 | 57.5° | 176.8° |
| C22 | C21 | C14 | H5 | 177.4° | 57.2° |
| C22 | C21 | H6 | H7 | 117.8° | 120.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| C21 | C22 | H8 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.1° |
| C21 | C14 | C13 | N12 | 111.9° | 83.4° |
| C21 | C14 | N15 | C10 | 110.4° | 70.6° |
| C21 | C14 | C13 | O23 | 65.1° | 96.9° |
| C21 | C14 | C13 | N15 | 116.3° | 120.2° |
| C21 | C14 | C13 | H5 | 117.0° | 119.6° |
| C21 | C14 | N15 | H5 | 119.2° | 119.5° |
| C21 | C14 | N15 | C16 | 69.6° | 54.3° |
| C14 | C21 | H6 | H7 | 117.9° | 120.0° |
| C14 | C21 | C22 | H8 | 180.0° | 174.2° |
| C14 | C21 | C22 | H9 | 60.0° | 54.3° |
| C14 | C21 | C22 | H10 | 60.0° | 65.8° |
| C4 | C3 | C2 | H20 | 180.0° | 180.0° |
| C3 | C4 | C5 | H21 | 180.0° | 180.0° |
| C4 | C3 | C2 | C6 | 178.9° | 180.0° |
| C4 | C3 | C2 | N1 | 1.0° | 0.2° |
| C3 | C4 | C5 | N1 | 0.5° | 0.2° |
| C3 | C4 | C5 | H22 | 179.5° | 179.9° |
| C3 | C2 | C6 | N7 | 12.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C6 | N1 | 177.8° | 179.8° |
| C3 | C2 | C6 | N11 | 167.0° | 0.2° |
| C3 | C2 | N1 | C5 | 0.8° | 0.3° |
| C2 | C3 | C4 | H21 | 179.1° | 180.0° |
| C3 | C2 | N1 | H23 | 179.3° | 179.7° |
| C19 | C20 | C16 | H12 | 119.1° | 118.6° |
| C19 | C20 | C16 | H13 | 119.1° | 118.7° |
| C20 | C19 | C18 | H14 | 119.7° | 118.3° |
| C20 | C19 | C18 | H15 | 119.7° | 118.2° |
| C19 | C20 | C16 | N15 | 161.2° | 142.9° |
| C19 | C20 | C16 | C17 | 32.1° | 23.6° |
| C20 | C19 | C18 | C17 | 4.8° | 37.9° |
| C19 | C20 | C16 | H11 | 80.0° | 95.7° |
| C19 | C20 | H12 | H13 | 122.5° | 122.6° |
| C20 | C19 | H14 | H15 | 121.0° | 123.2° |
| C20 | C19 | C18 | H16 | 114.8° | 80.8° |
| C20 | C19 | C18 | H17 | 124.4° | 156.6° |
| C16 | C20 | C19 | C18 | 22.7° | 37.9° |
| C20 | C16 | N15 | C10 | 82.6° | 175.9° |
| C20 | C16 | N15 | C14 | 97.4° | 50.1° |
| C20 | C16 | N15 | C17 | 125.5° | 117.1° |
| C20 | C16 | N15 | H11 | 118.6° | 121.4° |
| C20 | C16 | C17 | H11 | 112.2° | 119.3° |
| C20 | C16 | C17 | C18 | 29.4° | 0.0° |
| C16 | C20 | H12 | H13 | 122.6° | 122.7° |
| C16 | C20 | C19 | H14 | 142.3° | 156.3° |
| C16 | C20 | C19 | H15 | 97.0° | 80.4° |
| C20 | C16 | C17 | H18 | 148.7° | 119.3° |
| C20 | C16 | C17 | H19 | 89.9° | 119.3° |
| N7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | N7 | C6 | C2 | 179.5° | 179.6° |
| C8 | N7 | C6 | N11 | 0.5° | 0.3° |
| N7 | C8 | C9 | N12 | 179.8° | 179.3° |
| N7 | C8 | C9 | C10 | 0.5° | 0.7° |
| C6 | N7 | C8 | C9 | 0.6° | 0.0° |
| N7 | C6 | C2 | N11 | 179.0° | 179.9° |
| N7 | C6 | C2 | N1 | 170.3° | 0.1° |
| N7 | C6 | N11 | C10 | 0.4° | 0.1° |
| C6 | N7 | C8 | H4 | 179.4° | 179.9° |
| C8 | C9 | N12 | C24 | 0.5° | 13.4° |
| C8 | C9 | N12 | C10 | 179.3° | 179.9° |
| C8 | C9 | N12 | C13 | 179.7° | 166.5° |
| C8 | C9 | C10 | N11 | 0.4° | 1.1° |
| C8 | C9 | C10 | N15 | 179.8° | 178.2° |
| C4 | C5 | N1 | C2 | 0.1° | 0.3° |
| C4 | C5 | N1 | H22 | 180.0° | 179.8° |
| C5 | C4 | C3 | H20 | 179.1° | 180.0° |
| C4 | C5 | N1 | H23 | 179.9° | 179.7° |
| C24 | N12 | C9 | C13 | 179.8° | 180.0° |
| C24 | N12 | C9 | C10 | 179.9° | 166.6° |
| C24 | N12 | C13 | O23 | 0.5° | 5.9° |
| C24 | N12 | C13 | C14 | 177.5° | 174.4° |
| N12 | C24 | H1 | H2 | 120.0° | 120.0° |
| N12 | C24 | H1 | H3 | 120.0° | 120.0° |
| N12 | C24 | H2 | H3 | 120.0° | 120.0° |
| C2 | C6 | N11 | C10 | 179.4° | 180.0° |
| C6 | C2 | N1 | C5 | 179.0° | 179.9° |
| C6 | C2 | C3 | H20 | 1.2° | 0.0° |
| C6 | C2 | N1 | H23 | 1.0° | 0.1° |
| N1 | C2 | C6 | N11 | 10.7° | 180.0° |
| C2 | N1 | C5 | H23 | 180.0° | 179.9° |
| N1 | C2 | C3 | H20 | 179.0° | 179.8° |
| C2 | N1 | C5 | H22 | 179.8° | 179.8° |
| C6 | N11 | C10 | C9 | 0.3° | 0.8° |
| C6 | N11 | C10 | N15 | 179.7° | 178.4° |
| N12 | C9 | C10 | N11 | 179.7° | 178.9° |
| N12 | C9 | C10 | N15 | 0.9° | 1.9° |
| C9 | N12 | C13 | O23 | 179.3° | 174.2° |
| C9 | N12 | C13 | C14 | 2.3° | 5.5° |
| C9 | N12 | C24 | H1 | 180.0° | 180.0° |
| C9 | N12 | C24 | H2 | 60.0° | 60.0° |
| C9 | N12 | C24 | H3 | 60.0° | 60.0° |
| N12 | C9 | C8 | H4 | 0.1° | 0.6° |
| C10 | C9 | N12 | C13 | 0.4° | 13.4° |
| C9 | C10 | N11 | N15 | 179.4° | 179.2° |
| C9 | C10 | N15 | C14 | 1.3° | 34.6° |
| C9 | C10 | N15 | C16 | 178.7° | 159.5° |
| C10 | C9 | C8 | H4 | 179.5° | 179.4° |
| N12 | C13 | O23 | C14 | 177.2° | 179.7° |
| N12 | C13 | C14 | N15 | 4.3° | 36.8° |
| C13 | N12 | C24 | H1 | 0.2° | 0.0° |
| C13 | N12 | C24 | H2 | 120.2° | 120.0° |
| C13 | N12 | C24 | H3 | 119.8° | 120.0° |
| N12 | C13 | C14 | H5 | 131.0° | 157.0° |
| N11 | C10 | N15 | C14 | 178.1° | 146.2° |
| N11 | C10 | N15 | C16 | 2.0° | 21.3° |
| C19 | C18 | C17 | C16 | 14.9° | 23.6° |
| C19 | C18 | C17 | H16 | 119.6° | 118.6° |
| C19 | C18 | C17 | H17 | 119.6° | 118.6° |
| C18 | C19 | C20 | H12 | 141.8° | 80.7° |
| C18 | C19 | C20 | H13 | 96.5° | 156.6° |
| C18 | C19 | H14 | H15 | 120.9° | 123.4° |
| C19 | C18 | H16 | H17 | 121.1° | 122.6° |
| C19 | C18 | C17 | H18 | 134.3° | 95.7° |
| C19 | C18 | C17 | H19 | 104.4° | 142.9° |
| C10 | N15 | C14 | C13 | 3.7° | 49.6° |
| C10 | N15 | C14 | C16 | 180.0° | 124.9° |
| C10 | N15 | C16 | C17 | 151.9° | 67.0° |
| C10 | N15 | C14 | H5 | 130.4° | 169.8° |
| C10 | N15 | C16 | H11 | 36.0° | 54.4° |
| N1 | C5 | C4 | H21 | 179.5° | 179.8° |
| O23 | C13 | C14 | N15 | 178.6° | 142.9° |
| O23 | C13 | C14 | H5 | 51.9° | 22.7° |
| C13 | C14 | N15 | H5 | 126.7° | 120.2° |
| C13 | C14 | N15 | C16 | 176.3° | 174.5° |
| C13 | C14 | C21 | H6 | 55.6° | 57.6° |
| C13 | C14 | C21 | H7 | 174.2° | 177.6° |
| C14 | N15 | C16 | C17 | 28.1° | 167.3° |
| N15 | C14 | C21 | H6 | 178.3° | 63.2° |
| N15 | C14 | C21 | H7 | 63.2° | 56.8° |
| C14 | N15 | C16 | H11 | 144.0° | 71.3° |
| N15 | C16 | C17 | H11 | 116.3° | 121.4° |
| N15 | C16 | C17 | C18 | 161.0° | 119.3° |
| C16 | N15 | C14 | H5 | 49.6° | 65.2° |
| N15 | C16 | C20 | H12 | 79.6° | 24.3° |
| N15 | C16 | C20 | H13 | 42.1° | 98.4° |
| N15 | C16 | C17 | H18 | 79.7° | 121.5° |
| N15 | C16 | C17 | H19 | 41.7° | 0.1° |
| C16 | C17 | C18 | H18 | 119.3° | 119.3° |
| C16 | C17 | C18 | H19 | 119.3° | 119.3° |
| C17 | C16 | C20 | H12 | 151.3° | 95.0° |
| C17 | C16 | C20 | H13 | 87.0° | 142.3° |
| C16 | C17 | C18 | H16 | 134.6° | 95.1° |
| C16 | C17 | C18 | H17 | 104.7° | 142.2° |
| C16 | C17 | H18 | H19 | 122.1° | 121.4° |
| C18 | C17 | C16 | H11 | 82.7° | 119.3° |
| C17 | C18 | C19 | H14 | 124.5° | 156.2° |
| C17 | C18 | C19 | H15 | 114.9° | 80.3° |
| C17 | C18 | H16 | H17 | 121.1° | 122.7° |
| C18 | C17 | H18 | H19 | 122.0° | 121.4° |
| H1 | C24 | H2 | H3 | 120.0° | 120.0° |
| H5 | C14 | C21 | H6 | 61.9° | 177.2° |
| H5 | C14 | C21 | H7 | 56.6° | 62.8° |
| H6 | C21 | C22 | H8 | 59.3° | 65.8° |
| H6 | C21 | C22 | H9 | 60.7° | 174.3° |
| H6 | C21 | C22 | H10 | 179.3° | 54.2° |
| H7 | C21 | C22 | H8 | 59.2° | 54.2° |
| H7 | C21 | C22 | H9 | 179.3° | 65.8° |
| H7 | C21 | C22 | H10 | 60.7° | 174.2° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | C20 | H12 | 39.2° | 145.7° |
| H11 | C16 | C20 | H13 | 160.9° | 23.0° |
| H11 | C16 | C17 | H18 | 36.6° | 0.1° |
| H11 | C16 | C17 | H19 | 158.0° | 121.3° |
| H12 | C20 | C19 | H14 | 98.6° | 37.6° |
| H12 | C20 | C19 | H15 | 22.1° | 161.0° |
| H13 | C20 | C19 | H14 | 23.2° | 85.0° |
| H13 | C20 | C19 | H15 | 143.9° | 38.4° |
| H14 | C19 | C18 | H16 | 4.9° | 37.6° |
| H14 | C19 | C18 | H17 | 115.9° | 85.1° |
| H15 | C19 | C18 | H16 | 125.5° | 161.0° |
| H15 | C19 | C18 | H17 | 4.7° | 38.3° |
| H16 | C18 | C17 | H18 | 106.1° | 145.7° |
| H16 | C18 | C17 | H19 | 15.2° | 24.3° |
| H17 | C18 | C17 | H18 | 14.6° | 22.9° |
| H17 | C18 | C17 | H19 | 136.0° | 98.4° |
| H20 | C3 | C4 | H21 | 0.9° | 0.0° |
| H21 | C4 | C5 | H22 | 0.5° | 0.1° |
| H22 | C5 | N1 | H23 | 0.2° | 0.1° |
