SNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.34Å | |
| N1 | N5 | sing | 1.40Å | 1.27Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| N5 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C23 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C6 | sing | 1.41Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.35Å | |
| C7 | N2 | doub | 1.30Å | 1.35Å | |
| N2 | N3 | sing | 1.40Å | 1.34Å | |
| N3 | C20 | sing | 1.47Å | 1.48Å | |
| N3 | C8 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C19 | N4 | sing | 1.47Å | 1.47Å | |
| C9 | N4 | sing | 1.47Å | 1.48Å | |
| N4 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.51Å | 1.39Å | |
| C11 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C15 | 120.7° | 120.2° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C1 | H3 | 119.7° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H1 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C1 | C15 | C16 | 120.1° | 120.1° |
| C15 | C1 | H3 | 119.7° | 119.9° |
| C1 | C15 | H15 | 120.0° | 120.0° |
| C3 | C4 | C16 | 120.4° | 119.9° |
| C3 | C4 | N1 | 119.6° | 120.1° |
| C4 | C3 | H1 | 120.1° | 120.0° |
| C15 | C16 | C4 | 119.3° | 119.9° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C16 | C4 | N1 | 119.8° | 120.1° |
| C4 | C16 | H16 | 120.4° | 120.1° |
| C4 | N1 | N5 | 122.1° | 125.8° |
| C4 | N1 | C5 | 129.6° | 125.9° |
| N5 | N1 | C5 | 108.3° | 108.3° |
| N1 | N5 | C17 | 109.3° | 108.8° |
| N1 | C5 | C23 | 125.1° | 126.3° |
| N1 | C5 | C6 | 108.6° | 107.4° |
| N5 | C17 | C18 | 120.5° | 125.9° |
| N5 | C17 | C6 | 109.0° | 108.2° |
| C23 | C5 | C6 | 126.2° | 126.3° |
| C5 | C23 | H26 | 109.5° | 109.5° |
| C5 | C23 | H27 | 109.5° | 109.5° |
| C5 | C23 | H28 | 109.5° | 109.5° |
| C5 | C6 | C17 | 104.8° | 107.3° |
| C5 | C6 | C7 | 125.2° | 126.3° |
| C18 | C17 | C6 | 130.4° | 125.9° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.4° |
| C17 | C6 | C7 | 130.0° | 126.4° |
| C6 | C7 | N2 | 118.0° | 120.0° |
| C6 | C7 | H5 | 121.0° | 120.0° |
| C7 | N2 | N3 | 123.4° | 120.0° |
| N2 | C7 | H5 | 121.0° | 120.0° |
| N2 | N3 | C20 | 107.4° | 120.9° |
| N2 | N3 | C8 | 118.8° | 120.9° |
| C20 | N3 | C8 | 112.3° | 118.2° |
| N3 | C20 | C19 | 111.6° | 108.6° |
| N3 | C20 | H22 | 108.9° | 109.6° |
| N3 | C20 | H23 | 108.9° | 109.6° |
| N3 | C8 | C9 | 109.3° | 108.5° |
| N3 | C8 | H6 | 109.5° | 109.6° |
| N3 | C8 | H7 | 109.5° | 109.6° |
| C20 | C19 | N4 | 108.4° | 109.4° |
| C20 | C19 | H20 | 109.7° | 109.4° |
| C20 | C19 | H21 | 109.7° | 109.5° |
| C19 | C20 | H22 | 108.9° | 109.7° |
| C19 | C20 | H23 | 109.0° | 109.6° |
| C8 | C9 | N4 | 108.4° | 109.3° |
| C9 | C8 | H6 | 109.5° | 109.6° |
| C9 | C8 | H7 | 109.5° | 109.6° |
| C8 | C9 | H8 | 109.8° | 109.5° |
| C8 | C9 | H9 | 109.8° | 109.5° |
| C19 | N4 | C9 | 111.5° | 111.1° |
| C19 | N4 | C10 | 111.1° | 110.9° |
| N4 | C19 | H20 | 109.7° | 109.5° |
| N4 | C19 | H21 | 109.7° | 109.5° |
| C9 | N4 | C10 | 115.6° | 111.0° |
| N4 | C9 | H8 | 109.7° | 109.5° |
| N4 | C9 | H9 | 109.7° | 109.5° |
| N4 | C10 | C11 | 112.4° | 109.5° |
| N4 | C10 | H10 | 108.7° | 109.5° |
| N4 | C10 | H11 | 108.7° | 109.4° |
| C10 | C11 | C22 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H11 | 108.7° | 109.4° |
| C22 | C11 | C12 | 120.6° | 120.0° |
| C11 | C22 | C21 | 120.5° | 120.1° |
| C11 | C22 | H25 | 119.7° | 119.9° |
| C11 | C12 | C13 | 118.4° | 120.0° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C22 | C21 | C14 | 119.2° | 120.0° |
| C22 | C21 | H24 | 120.4° | 120.0° |
| C21 | C22 | H25 | 119.7° | 120.0° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C13 | C12 | H12 | 120.8° | 120.0° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| C21 | C14 | C13 | 119.9° | 120.0° |
| C21 | C14 | H14 | 120.0° | 120.0° |
| C14 | C21 | H24 | 120.4° | 120.0° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.8° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.4° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.8° |
| H26 | C23 | H27 | 109.5° | 109.4° |
| H26 | C23 | H28 | 109.4° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C15 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C15 | C16 | 0.4° | 0.1° |
| C1 | C2 | C3 | H1 | 179.5° | 180.0° |
| C2 | C1 | C15 | H15 | 179.6° | 179.9° |
| C3 | C2 | C1 | C15 | 1.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C16 | 1.6° | 0.0° |
| C2 | C3 | C4 | N1 | 177.7° | 179.8° |
| C3 | C2 | C1 | H3 | 178.9° | 180.0° |
| C1 | C15 | C16 | H15 | 180.0° | 179.9° |
| C1 | C15 | C16 | C4 | 2.4° | 0.0° |
| C15 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C15 | C16 | H16 | 177.6° | 179.7° |
| C3 | C4 | C16 | C15 | 3.0° | 0.0° |
| C3 | C4 | C16 | N1 | 176.1° | 179.8° |
| C3 | C4 | N1 | N5 | 73.1° | 144.8° |
| C3 | C4 | N1 | C5 | 110.2° | 35.5° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C16 | H16 | 177.0° | 179.7° |
| C15 | C16 | C4 | H16 | 180.0° | 179.7° |
| C15 | C16 | C4 | N1 | 179.2° | 179.8° |
| C16 | C15 | C1 | H3 | 179.6° | 179.9° |
| C16 | C4 | N1 | N5 | 103.1° | 35.0° |
| C16 | C4 | N1 | C5 | 73.7° | 144.7° |
| C16 | C4 | C3 | H1 | 178.4° | 180.0° |
| C4 | C16 | C15 | H15 | 177.6° | 179.9° |
| C4 | N1 | N5 | C5 | 177.3° | 179.7° |
| C4 | N1 | N5 | C17 | 178.3° | 180.0° |
| C4 | N1 | C5 | C23 | 0.7° | 0.0° |
| C4 | N1 | C5 | C6 | 177.7° | 180.0° |
| N1 | C4 | C3 | H1 | 2.2° | 0.2° |
| N1 | C4 | C16 | H16 | 0.8° | 0.1° |
| N5 | N1 | C5 | C23 | 177.8° | 179.7° |
| N5 | N1 | C5 | C6 | 0.6° | 0.3° |
| N1 | N5 | C17 | C18 | 179.3° | 180.0° |
| N1 | N5 | C17 | C6 | 0.9° | 0.1° |
| C5 | N1 | N5 | C17 | 1.0° | 0.2° |
| N1 | C5 | C23 | C6 | 178.1° | 179.9° |
| N1 | C5 | C6 | C17 | 0.1° | 0.2° |
| N1 | C5 | C6 | C7 | 178.9° | 179.9° |
| N1 | C5 | C23 | H26 | 90.9° | 90.1° |
| N1 | C5 | C23 | H27 | 149.0° | 150.0° |
| N1 | C5 | C23 | H28 | 29.1° | 29.9° |
| N5 | C17 | C6 | C5 | 0.5° | 0.0° |
| N5 | C17 | C18 | C6 | 178.0° | 179.9° |
| N5 | C17 | C6 | C7 | 179.4° | 179.9° |
| N5 | C17 | C18 | H17 | 0.0° | 90.0° |
| N5 | C17 | C18 | H18 | 120.0° | 149.9° |
| N5 | C17 | C18 | H19 | 120.0° | 30.0° |
| C23 | C5 | C6 | C17 | 178.3° | 179.8° |
| C23 | C5 | C6 | C7 | 2.7° | 0.1° |
| C5 | C23 | H26 | H27 | 120.0° | 120.0° |
| C5 | C23 | H26 | H28 | 120.0° | 120.0° |
| C5 | C23 | H27 | H28 | 120.0° | 120.1° |
| C5 | C6 | C17 | C18 | 178.7° | 179.9° |
| C5 | C6 | C17 | C7 | 178.9° | 179.9° |
| C5 | C6 | C7 | N2 | 177.3° | 180.0° |
| C5 | C6 | C7 | H5 | 2.7° | 0.1° |
| C6 | C5 | C23 | H26 | 91.0° | 90.0° |
| C6 | C5 | C23 | H27 | 29.0° | 29.9° |
| C6 | C5 | C23 | H28 | 149.0° | 150.0° |
| C18 | C17 | C6 | C7 | 2.4° | 0.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.1° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C17 | C6 | C7 | N2 | 4.0° | 0.1° |
| C17 | C6 | C7 | H5 | 176.0° | 179.8° |
| C6 | C17 | C18 | H17 | 178.0° | 89.8° |
| C6 | C17 | C18 | H18 | 58.0° | 30.2° |
| C6 | C17 | C18 | H19 | 61.9° | 150.2° |
| C6 | C7 | N2 | H5 | 180.0° | 179.9° |
| C6 | C7 | N2 | N3 | 176.0° | 175.1° |
| C7 | N2 | N3 | C20 | 165.0° | 5.6° |
| C7 | N2 | N3 | C8 | 36.2° | 174.7° |
| N2 | N3 | C20 | C8 | 132.4° | 179.7° |
| N2 | N3 | C20 | C19 | 173.1° | 128.8° |
| N2 | N3 | C8 | C9 | 177.6° | 128.8° |
| N3 | N2 | C7 | H5 | 4.0° | 5.0° |
| N2 | N3 | C8 | H6 | 62.5° | 111.5° |
| N2 | N3 | C8 | H7 | 57.6° | 9.1° |
| N2 | N3 | C20 | H22 | 52.8° | 9.1° |
| N2 | N3 | C20 | H23 | 66.6° | 111.5° |
| N3 | C20 | C19 | H22 | 120.3° | 119.7° |
| N3 | C20 | C19 | H23 | 120.3° | 119.7° |
| C20 | N3 | C8 | C9 | 55.9° | 50.9° |
| N3 | C20 | C19 | N4 | 55.0° | 53.9° |
| C20 | N3 | C8 | H6 | 64.0° | 68.8° |
| C20 | N3 | C8 | H7 | 175.9° | 170.6° |
| N3 | C20 | C19 | H20 | 64.8° | 173.9° |
| N3 | C20 | C19 | H21 | 174.8° | 66.1° |
| N3 | C20 | H22 | H23 | 119.0° | 120.4° |
| C8 | N3 | C20 | C19 | 54.5° | 50.9° |
| N3 | C8 | C9 | H6 | 120.0° | 119.7° |
| N3 | C8 | C9 | H7 | 120.0° | 119.7° |
| N3 | C8 | C9 | N4 | 58.8° | 53.8° |
| N3 | C8 | H6 | H7 | 120.1° | 120.5° |
| N3 | C8 | C9 | H8 | 178.6° | 66.1° |
| N3 | C8 | C9 | H9 | 61.1° | 173.8° |
| C8 | N3 | C20 | H22 | 174.8° | 170.6° |
| C8 | N3 | C20 | H23 | 65.8° | 68.8° |
| C20 | C19 | N4 | H20 | 119.8° | 119.9° |
| C20 | C19 | N4 | H21 | 119.8° | 120.1° |
| C20 | C19 | N4 | C9 | 60.2° | 63.4° |
| C20 | C19 | N4 | C10 | 169.2° | 172.7° |
| C20 | C19 | H20 | H21 | 120.5° | 120.0° |
| C19 | C20 | H22 | H23 | 119.0° | 120.5° |
| C8 | C9 | N4 | C19 | 63.0° | 63.4° |
| C8 | C9 | N4 | H8 | 119.8° | 120.0° |
| C8 | C9 | N4 | H9 | 119.9° | 120.0° |
| C8 | C9 | N4 | C10 | 168.8° | 172.7° |
| C9 | C8 | H6 | H7 | 120.1° | 120.5° |
| C8 | C9 | H8 | H9 | 120.5° | 120.1° |
| C19 | N4 | C9 | C10 | 128.2° | 123.9° |
| C19 | N4 | C10 | C11 | 164.7° | 65.9° |
| C19 | N4 | C9 | H8 | 177.2° | 56.6° |
| C19 | N4 | C9 | H9 | 56.9° | 176.7° |
| C19 | N4 | C10 | H10 | 74.9° | 174.0° |
| C19 | N4 | C10 | H11 | 44.2° | 54.0° |
| N4 | C19 | H20 | H21 | 120.5° | 120.1° |
| N4 | C19 | C20 | H22 | 175.3° | 173.7° |
| N4 | C19 | C20 | H23 | 65.3° | 65.8° |
| C9 | N4 | C10 | C11 | 66.9° | 170.0° |
| N4 | C9 | C8 | H6 | 61.2° | 65.8° |
| N4 | C9 | C8 | H7 | 178.7° | 173.5° |
| N4 | C9 | H8 | H9 | 120.5° | 120.0° |
| C9 | N4 | C10 | H10 | 53.5° | 50.0° |
| C9 | N4 | C10 | H11 | 172.6° | 70.0° |
| C9 | N4 | C19 | H20 | 59.6° | 176.7° |
| C9 | N4 | C19 | H21 | 179.9° | 56.7° |
| N4 | C10 | C11 | H10 | 120.4° | 120.1° |
| N4 | C10 | C11 | H11 | 120.4° | 119.9° |
| N4 | C10 | C11 | C22 | 108.4° | 90.0° |
| N4 | C10 | C11 | C12 | 71.6° | 89.7° |
| C10 | N4 | C9 | H8 | 49.0° | 67.3° |
| C10 | N4 | C9 | H9 | 71.3° | 52.7° |
| N4 | C10 | H10 | H11 | 118.7° | 120.0° |
| C10 | N4 | C19 | H20 | 71.0° | 52.8° |
| C10 | N4 | C19 | H21 | 49.3° | 67.3° |
| C10 | C11 | C22 | C12 | 180.0° | 179.7° |
| C10 | C11 | C22 | C21 | 179.6° | 179.8° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | H10 | H11 | 118.7° | 120.0° |
| C10 | C11 | C12 | H12 | 0.2° | 0.0° |
| C10 | C11 | C22 | H25 | 0.4° | 0.0° |
| C11 | C22 | C21 | H25 | 180.0° | 179.7° |
| C22 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C22 | C21 | C14 | 0.4° | 0.5° |
| C22 | C11 | C10 | H10 | 12.1° | 30.0° |
| C22 | C11 | C10 | H11 | 131.2° | 150.0° |
| C22 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C22 | C21 | H24 | 179.5° | 179.7° |
| C12 | C11 | C22 | C21 | 0.4° | 0.5° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C10 | H10 | 167.9° | 150.2° |
| C12 | C11 | C10 | H11 | 48.8° | 30.2° |
| C11 | C12 | C13 | H13 | 179.2° | 180.0° |
| C12 | C11 | C22 | H25 | 179.6° | 179.8° |
| C22 | C21 | C14 | H24 | 180.0° | 179.8° |
| C22 | C21 | C14 | C13 | 0.1° | 0.3° |
| C22 | C21 | C14 | H14 | 179.8° | 179.8° |
| C12 | C13 | C14 | C21 | 0.8° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C21 | C14 | C13 | H14 | 180.0° | 179.9° |
| C21 | C14 | C13 | H13 | 179.2° | 180.0° |
| C14 | C21 | C22 | H25 | 179.5° | 179.8° |
| C14 | C13 | C12 | H12 | 179.2° | 180.0° |
| C13 | C14 | C21 | H24 | 179.9° | 179.9° |
| H1 | C3 | C2 | H2 | 0.4° | 0.1° |
| H2 | C2 | C1 | H3 | 1.1° | 0.1° |
| H3 | C1 | C15 | H15 | 0.4° | 0.1° |
| H6 | C8 | C9 | H8 | 58.6° | 174.2° |
| H6 | C8 | C9 | H9 | 179.0° | 54.1° |
| H7 | C8 | C9 | H8 | 61.4° | 53.6° |
| H7 | C8 | C9 | H9 | 58.9° | 66.5° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.8° | 0.1° |
| H14 | C14 | C21 | H24 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 2.4° | 0.2° |
| H17 | C18 | H18 | H19 | 120.0° | 120.1° |
| H20 | C19 | C20 | H22 | 55.5° | 66.4° |
| H20 | C19 | C20 | H23 | 174.8° | 54.2° |
| H21 | C19 | C20 | H22 | 64.9° | 53.6° |
| H21 | C19 | C20 | H23 | 54.5° | 174.2° |
| H24 | C21 | C22 | H25 | 0.5° | 0.0° |
| H26 | C23 | H27 | H28 | 120.0° | 120.0° |
