OT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C17 | trip | 1.14Å | 1.14Å | |
| C17 | C14 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.39Å | |
| N2 | C13 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.4° | 120.9° |
| N | C3 | H20 | 118.3° | 119.5° |
| N | C4 | C5 | 123.2° | 120.7° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H20 | 118.3° | 119.5° |
| C3 | C2 | H21 | 120.2° | 120.4° |
| C4 | C5 | C1 | 119.1° | 119.0° |
| C4 | C5 | N1 | 120.5° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.6° |
| C2 | C1 | C5 | 117.3° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H21 | 120.2° | 120.4° |
| C1 | C5 | N1 | 120.3° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 120.1° | 120.0° |
| C5 | N1 | H1 | 119.9° | 120.0° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| N1 | C6 | O | 123.1° | 120.0° |
| N1 | C6 | C7 | 115.0° | 120.0° |
| C6 | N1 | H1 | 119.9° | 120.0° |
| O | C6 | C7 | 121.9° | 120.0° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H3 | 109.3° | 109.5° |
| C6 | C7 | H4 | 109.3° | 109.4° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | C18 | 120.1° | 120.0° |
| C8 | C7 | H3 | 109.3° | 109.4° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C9 | C8 | C18 | 119.2° | 120.1° |
| C8 | C9 | C10 | 119.5° | 120.1° |
| C8 | C9 | H15 | 120.3° | 119.9° |
| C8 | C18 | C12 | 120.9° | 120.0° |
| C8 | C18 | H16 | 119.5° | 120.0° |
| C9 | C10 | CL | 119.1° | 119.9° |
| C9 | C10 | C11 | 122.0° | 120.1° |
| C10 | C9 | H15 | 120.3° | 120.0° |
| C18 | C12 | C11 | 119.7° | 119.9° |
| C18 | C12 | N2 | 120.0° | 120.1° |
| C12 | C18 | H16 | 119.6° | 120.0° |
| CL | C10 | C11 | 119.0° | 120.0° |
| C10 | C11 | C12 | 118.7° | 119.9° |
| C10 | C11 | H14 | 120.6° | 120.0° |
| N3 | C17 | C14 | 177.4° | 180.0° |
| C17 | C14 | C15 | 108.1° | 109.5° |
| C17 | C14 | C13 | 108.2° | 109.5° |
| C17 | C14 | C16 | 108.2° | 109.4° |
| C11 | C12 | N2 | 120.3° | 120.0° |
| C12 | C11 | H14 | 120.6° | 120.1° |
| C12 | N2 | C13 | 125.8° | 120.0° |
| C12 | N2 | H13 | 105.2° | 120.0° |
| N2 | C13 | C14 | 114.9° | 109.5° |
| N2 | C13 | H5 | 108.1° | 109.5° |
| N2 | C13 | H6 | 108.1° | 109.5° |
| C13 | N2 | H13 | 105.3° | 120.0° |
| C15 | C14 | C13 | 111.8° | 109.5° |
| C15 | C14 | C16 | 110.7° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.4° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C13 | C14 | C16 | 109.8° | 109.5° |
| C14 | C13 | H5 | 108.1° | 109.5° |
| C14 | C13 | H6 | 108.1° | 109.5° |
| C14 | C16 | H10 | 109.5° | 109.5° |
| C14 | C16 | H11 | 109.4° | 109.4° |
| C14 | C16 | H12 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.6° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H20 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 3.8° | 0.1° |
| N | C3 | C2 | C1 | 0.7° | 0.8° |
| C3 | N | C4 | H2 | 176.2° | 179.7° |
| N | C3 | C2 | H21 | 179.3° | 180.0° |
| C4 | N | C3 | C2 | 2.9° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 1.1° | 0.3° |
| N | C4 | C5 | N1 | 174.4° | 179.8° |
| C4 | N | C3 | H20 | 177.0° | 180.0° |
| C3 | C2 | C1 | H21 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 3.4° | 0.5° |
| C3 | C2 | C1 | C | 171.9° | 179.5° |
| C4 | C5 | C1 | C2 | 2.6° | 0.0° |
| C4 | C5 | C1 | N1 | 175.5° | 179.9° |
| C4 | C5 | C1 | C | 172.7° | 180.0° |
| C4 | C5 | N1 | C6 | 72.3° | 24.8° |
| C4 | C5 | N1 | H1 | 107.7° | 155.0° |
| C2 | C1 | C5 | C | 175.3° | 180.0° |
| C2 | C1 | C5 | N1 | 178.1° | 179.9° |
| C2 | C1 | C | H17 | 92.4° | 90.0° |
| C2 | C1 | C | H18 | 147.6° | 30.0° |
| C2 | C1 | C | H19 | 27.6° | 150.0° |
| C1 | C2 | C3 | H20 | 179.4° | 179.7° |
| C1 | C5 | N1 | C6 | 103.1° | 155.2° |
| C1 | C5 | N1 | H1 | 76.9° | 25.1° |
| C1 | C5 | C4 | H2 | 178.9° | 180.0° |
| C5 | C1 | C | H17 | 92.5° | 90.0° |
| C5 | C1 | C | H18 | 27.5° | 150.0° |
| C5 | C1 | C | H19 | 147.5° | 30.1° |
| C5 | C1 | C2 | H21 | 176.6° | 179.7° |
| N1 | C5 | C1 | C | 2.8° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 12.2° | 5.7° |
| C5 | N1 | C6 | C7 | 166.4° | 174.3° |
| N1 | C5 | C4 | H2 | 5.6° | 0.1° |
| C1 | C | H17 | H18 | 120.0° | 119.9° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C | C1 | C2 | H21 | 8.1° | 0.3° |
| N1 | C6 | O | C7 | 178.5° | 180.0° |
| N1 | C6 | C7 | C8 | 128.5° | 180.0° |
| N1 | C6 | C7 | H3 | 8.4° | 60.0° |
| N1 | C6 | C7 | H4 | 111.3° | 60.0° |
| O | C6 | C7 | C8 | 52.9° | 0.0° |
| O | C6 | N1 | H1 | 167.7° | 174.6° |
| O | C6 | C7 | H3 | 173.0° | 120.0° |
| O | C6 | C7 | H4 | 67.3° | 120.0° |
| C6 | C7 | C8 | H3 | 120.1° | 120.0° |
| C6 | C7 | C8 | H4 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 88.3° | 90.0° |
| C6 | C7 | C8 | C18 | 88.4° | 90.2° |
| C7 | C6 | N1 | H1 | 13.7° | 5.4° |
| C6 | C7 | H3 | H4 | 119.6° | 120.0° |
| C7 | C8 | C9 | C18 | 176.8° | 179.8° |
| C7 | C8 | C9 | C10 | 174.8° | 180.0° |
| C7 | C8 | C18 | C12 | 175.7° | 180.0° |
| C8 | C7 | H3 | H4 | 119.6° | 120.0° |
| C7 | C8 | C9 | H15 | 5.1° | 0.1° |
| C7 | C8 | C18 | H16 | 4.3° | 0.1° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C18 | C12 | 1.1° | 0.2° |
| C8 | C9 | C10 | CL | 178.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.1° |
| C9 | C8 | C7 | H3 | 151.5° | 30.0° |
| C9 | C8 | C7 | H4 | 31.8° | 150.0° |
| C9 | C8 | C18 | H16 | 178.9° | 179.7° |
| C18 | C8 | C9 | C10 | 2.0° | 0.2° |
| C8 | C18 | C12 | H16 | 180.0° | 179.9° |
| C8 | C18 | C12 | C11 | 1.0° | 0.1° |
| C8 | C18 | C12 | N2 | 178.5° | 179.7° |
| C18 | C8 | C7 | H3 | 31.7° | 149.8° |
| C18 | C8 | C7 | H4 | 151.4° | 29.7° |
| C18 | C8 | C9 | H15 | 178.0° | 179.8° |
| C9 | C10 | CL | C11 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.3° |
| C9 | C10 | C11 | H14 | 178.7° | 180.0° |
| C18 | C12 | C11 | C10 | 2.2° | 0.3° |
| C18 | C12 | C11 | N2 | 179.4° | 179.7° |
| C18 | C12 | N2 | C13 | 1.5° | 179.7° |
| C18 | C12 | N2 | H13 | 123.7° | 0.3° |
| C18 | C12 | C11 | H14 | 177.8° | 180.0° |
| CL | C10 | C11 | C12 | 179.4° | 179.7° |
| CL | C10 | C11 | H14 | 0.6° | 0.1° |
| CL | C10 | C9 | H15 | 1.5° | 0.1° |
| C10 | C11 | C12 | H14 | 180.0° | 179.6° |
| C10 | C11 | C12 | N2 | 177.3° | 180.0° |
| C11 | C10 | C9 | H15 | 179.3° | 179.9° |
| N3 | C17 | C14 | C15 | 128.7° | 9.0° |
| N3 | C17 | C14 | C13 | 7.5° | 111.0° |
| N3 | C17 | C14 | C16 | 111.4° | 129.0° |
| C17 | C14 | C13 | N2 | 53.6° | 180.0° |
| C17 | C14 | C15 | C13 | 119.0° | 120.0° |
| C17 | C14 | C15 | C16 | 118.3° | 119.9° |
| C17 | C14 | C13 | C16 | 117.9° | 120.0° |
| C17 | C14 | C13 | H5 | 67.2° | 60.0° |
| C17 | C14 | C13 | H6 | 174.4° | 60.0° |
| C17 | C14 | C15 | H7 | 180.0° | 60.0° |
| C17 | C14 | C15 | H8 | 60.0° | 180.0° |
| C17 | C14 | C15 | H9 | 60.0° | 60.0° |
| C17 | C14 | C16 | H10 | 180.0° | 60.0° |
| C17 | C14 | C16 | H11 | 60.0° | 60.0° |
| C17 | C14 | C16 | H12 | 60.0° | 180.0° |
| C11 | C12 | N2 | C13 | 177.9° | 0.0° |
| C11 | C12 | N2 | H13 | 55.7° | 180.0° |
| C11 | C12 | C18 | H16 | 179.0° | 180.0° |
| C12 | N2 | C13 | H13 | 122.2° | 180.0° |
| C12 | N2 | C13 | C14 | 104.1° | 180.0° |
| C12 | N2 | C13 | H5 | 16.7° | 60.0° |
| C12 | N2 | C13 | H6 | 135.1° | 60.0° |
| N2 | C12 | C11 | H14 | 2.7° | 0.3° |
| N2 | C12 | C18 | H16 | 1.6° | 0.4° |
| N2 | C13 | C14 | C15 | 172.5° | 60.0° |
| N2 | C13 | C14 | H5 | 120.8° | 120.0° |
| N2 | C13 | C14 | H6 | 120.8° | 120.0° |
| N2 | C13 | C14 | C16 | 64.2° | 60.1° |
| N2 | C13 | H5 | H6 | 117.5° | 120.0° |
| C15 | C14 | C13 | C16 | 123.3° | 120.0° |
| C15 | C14 | C13 | H5 | 51.7° | 180.0° |
| C15 | C14 | C13 | H6 | 66.7° | 60.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C14 | C16 | H10 | 61.8° | 60.0° |
| C15 | C14 | C16 | H11 | 178.2° | 180.0° |
| C15 | C14 | C16 | H12 | 58.2° | 60.1° |
| C14 | C13 | H5 | H6 | 117.5° | 120.0° |
| C13 | C14 | C15 | H7 | 61.0° | 180.0° |
| C13 | C14 | C15 | H8 | 179.0° | 60.0° |
| C13 | C14 | C15 | H9 | 59.0° | 60.0° |
| C13 | C14 | C16 | H10 | 62.1° | 180.0° |
| C13 | C14 | C16 | H11 | 57.9° | 60.0° |
| C13 | C14 | C16 | H12 | 177.9° | 60.0° |
| C14 | C13 | N2 | H13 | 133.7° | 0.1° |
| C16 | C14 | C13 | H5 | 174.9° | 60.0° |
| C16 | C14 | C13 | H6 | 56.6° | 180.0° |
| C16 | C14 | C15 | H7 | 61.7° | 60.0° |
| C16 | C14 | C15 | H8 | 58.2° | 60.0° |
| C16 | C14 | C15 | H9 | 178.2° | 180.0° |
| C14 | C16 | H10 | H11 | 120.0° | 120.0° |
| C14 | C16 | H10 | H12 | 120.1° | 120.0° |
| C14 | C16 | H11 | H12 | 120.0° | 119.9° |
| H5 | C13 | N2 | H13 | 105.5° | 120.0° |
| H6 | C13 | N2 | H13 | 12.9° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.1° |
| H17 | C | H18 | H19 | 120.0° | 120.1° |
| H20 | C3 | C2 | H21 | 0.7° | 0.5° |
