O1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | trip | 1.14Å | 1.14Å | |
| C11 | C10 | sing | 1.43Å | 1.44Å | |
| C12 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C17 | sing | 1.40Å | 1.43Å | |
| N5 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C11 | C10 | 178.4° | 180.0° |
| C11 | C10 | C12 | 120.2° | 120.1° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C12 | C13 | 120.1° | 119.8° |
| C12 | C10 | C9 | 119.3° | 119.7° |
| C10 | C12 | H7 | 120.0° | 120.1° |
| C12 | C13 | C7 | 121.2° | 120.2° |
| C12 | C13 | H8 | 119.4° | 119.9° |
| C13 | C12 | H7 | 119.9° | 120.1° |
| C10 | C9 | C8 | 119.9° | 119.9° |
| C10 | C9 | H6 | 120.0° | 120.1° |
| C13 | C7 | C8 | 118.3° | 120.3° |
| C13 | C7 | C6 | 119.8° | 119.9° |
| C7 | C13 | H8 | 119.4° | 119.9° |
| C9 | C8 | C7 | 121.2° | 120.2° |
| C9 | C8 | H5 | 119.4° | 119.9° |
| C8 | C9 | H6 | 120.1° | 120.1° |
| C8 | C7 | C6 | 121.8° | 119.8° |
| C7 | C8 | H5 | 119.4° | 119.9° |
| C7 | C6 | N1 | 113.7° | 109.5° |
| C7 | C6 | H4 | 108.4° | 109.5° |
| C7 | C6 | H3 | 108.4° | 109.4° |
| C6 | N1 | N | 117.8° | 126.1° |
| C6 | N1 | C3 | 130.1° | 126.2° |
| N1 | C6 | H4 | 108.4° | 109.5° |
| N1 | C6 | H3 | 108.4° | 109.4° |
| N1 | N | C5 | 104.2° | 108.5° |
| N | N1 | C3 | 112.1° | 107.7° |
| N | C5 | C4 | 112.5° | 108.6° |
| N | C5 | H2 | 123.7° | 125.7° |
| N1 | C3 | C4 | 106.1° | 107.4° |
| N1 | C3 | C2 | 125.7° | 126.3° |
| C5 | C4 | C3 | 105.1° | 107.8° |
| C5 | C4 | H1 | 127.5° | 126.0° |
| C4 | C5 | H2 | 123.7° | 125.7° |
| C4 | C3 | C2 | 128.2° | 126.3° |
| C3 | C4 | H1 | 127.4° | 126.2° |
| C3 | C2 | C1 | 120.6° | 119.9° |
| C3 | C2 | C14 | 119.6° | 119.9° |
| C1 | C2 | C14 | 119.8° | 120.2° |
| C2 | C1 | C | 120.2° | 120.6° |
| C2 | C1 | H | 119.9° | 119.7° |
| C2 | C14 | C15 | 118.4° | 119.6° |
| C2 | C14 | H9 | 120.8° | 120.2° |
| C1 | C | CL | 118.5° | 119.9° |
| C1 | C | C16 | 122.2° | 120.1° |
| C | C1 | H | 119.9° | 119.7° |
| C14 | C15 | C16 | 123.6° | 120.0° |
| C14 | C15 | N5 | 132.5° | 133.8° |
| C15 | C14 | H9 | 120.8° | 120.2° |
| CL | C | C16 | 119.3° | 120.0° |
| C | C16 | C15 | 115.8° | 119.5° |
| C | C16 | N3 | 135.2° | 132.9° |
| C16 | C15 | N5 | 103.9° | 106.1° |
| C15 | C16 | N3 | 108.9° | 107.6° |
| C15 | N5 | C17 | 130.6° | 126.8° |
| C15 | N5 | N4 | 109.7° | 106.4° |
| C16 | N3 | N4 | 108.4° | 110.4° |
| C17 | N5 | N4 | 119.6° | 126.8° |
| N5 | C17 | C18 | 120.0° | 119.7° |
| N5 | C17 | C23 | 120.1° | 119.8° |
| N5 | N4 | N3 | 109.0° | 109.5° |
| C18 | C17 | C23 | 119.9° | 120.4° |
| C17 | C18 | C19 | 118.6° | 119.6° |
| C17 | C18 | H10 | 120.7° | 120.2° |
| C17 | C23 | C22 | 120.5° | 120.6° |
| C17 | C23 | H14 | 119.8° | 119.7° |
| C18 | C19 | C21 | 121.9° | 119.7° |
| C18 | C19 | N6 | 131.6° | 133.7° |
| C19 | C18 | H10 | 120.7° | 120.2° |
| C23 | C22 | C21 | 120.8° | 119.9° |
| C23 | C22 | H13 | 119.6° | 120.0° |
| C22 | C23 | H14 | 119.7° | 119.7° |
| C22 | C21 | C19 | 118.3° | 119.7° |
| C22 | C21 | C20 | 137.1° | 133.5° |
| C21 | C22 | H13 | 119.6° | 120.0° |
| C21 | C19 | N6 | 106.4° | 106.6° |
| C19 | C21 | C20 | 104.5° | 106.9° |
| C19 | N6 | N7 | 111.8° | 108.1° |
| C19 | N6 | H11 | 124.1° | 125.9° |
| C21 | C20 | N7 | 111.3° | 108.6° |
| C21 | C20 | H12 | 124.4° | 125.7° |
| N6 | N7 | C20 | 106.1° | 109.8° |
| N7 | N6 | H11 | 124.1° | 126.0° |
| N7 | C20 | H12 | 124.4° | 125.7° |
| H4 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C10 | C12 | 153.7° | 61.3° |
| N2 | C11 | C10 | C9 | 24.0° | 119.2° |
| C11 | C10 | C12 | C9 | 177.7° | 179.5° |
| C11 | C10 | C12 | C13 | 177.2° | 179.7° |
| C11 | C10 | C9 | C8 | 177.4° | 180.0° |
| C11 | C10 | C9 | H6 | 2.6° | 0.5° |
| C11 | C10 | C12 | H7 | 2.8° | 0.6° |
| C10 | C12 | C13 | H7 | 180.0° | 179.2° |
| C10 | C12 | C13 | C7 | 0.0° | 0.5° |
| C12 | C10 | C9 | C8 | 0.3° | 0.5° |
| C10 | C12 | C13 | H8 | 180.0° | 179.5° |
| C12 | C10 | C9 | H6 | 179.7° | 180.0° |
| C13 | C12 | C10 | C9 | 0.5° | 0.8° |
| C12 | C13 | C7 | H8 | 180.0° | 180.0° |
| C12 | C13 | C7 | C8 | 0.6° | 0.0° |
| C12 | C13 | C7 | C6 | 179.8° | 179.7° |
| C10 | C9 | C8 | H6 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C9 | C10 | C12 | H7 | 179.5° | 180.0° |
| C13 | C7 | C8 | C9 | 0.7° | 0.2° |
| C13 | C7 | C8 | C6 | 179.7° | 179.8° |
| C13 | C7 | C6 | N1 | 172.0° | 93.8° |
| C13 | C7 | C6 | H4 | 67.4° | 146.1° |
| C13 | C7 | C6 | H3 | 51.3° | 26.1° |
| C13 | C7 | C8 | H5 | 179.3° | 179.8° |
| C7 | C13 | C12 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.6° | 180.0° |
| C8 | C7 | C6 | N1 | 8.4° | 86.4° |
| C8 | C7 | C6 | H4 | 112.3° | 33.7° |
| C8 | C7 | C6 | H3 | 129.0° | 153.6° |
| C8 | C7 | C13 | H8 | 179.4° | 180.0° |
| C7 | C8 | C9 | H6 | 179.7° | 179.5° |
| C7 | C6 | N1 | H4 | 120.6° | 120.1° |
| C7 | C6 | N1 | H3 | 120.6° | 119.9° |
| C7 | C6 | N1 | N | 87.2° | 83.6° |
| C7 | C6 | N1 | C3 | 91.7° | 96.0° |
| C7 | C6 | H4 | H3 | 118.1° | 120.0° |
| C6 | C7 | C8 | H5 | 0.4° | 0.0° |
| C6 | C7 | C13 | H8 | 0.3° | 0.2° |
| C6 | N1 | N | C3 | 179.1° | 179.7° |
| C6 | N1 | N | C5 | 178.4° | 179.7° |
| C6 | N1 | C3 | C4 | 178.4° | 180.0° |
| C6 | N1 | C3 | C2 | 2.9° | 0.0° |
| N1 | C6 | H4 | H3 | 118.1° | 120.0° |
| N1 | N | C5 | C4 | 0.5° | 0.2° |
| N | N1 | C3 | C4 | 0.5° | 0.3° |
| N | N1 | C3 | C2 | 178.2° | 179.7° |
| N1 | N | C5 | H2 | 179.5° | 179.7° |
| N | N1 | C6 | H4 | 33.4° | 36.5° |
| N | N1 | C6 | H3 | 152.2° | 156.5° |
| C5 | N | N1 | C3 | 0.6° | 0.0° |
| N | C5 | C4 | H2 | 180.0° | 179.9° |
| N | C5 | C4 | C3 | 0.2° | 0.4° |
| N | C5 | C4 | H1 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 0.2° | 0.4° |
| N1 | C3 | C4 | C2 | 178.7° | 180.0° |
| N1 | C3 | C2 | C1 | 56.7° | 36.9° |
| N1 | C3 | C2 | C14 | 125.1° | 143.1° |
| N1 | C3 | C4 | H1 | 179.8° | 180.0° |
| C3 | N1 | C6 | H4 | 147.7° | 143.9° |
| C3 | N1 | C6 | H3 | 28.9° | 23.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 178.5° | 179.6° |
| C4 | C3 | C2 | C1 | 121.7° | 143.1° |
| C4 | C3 | C2 | C14 | 56.4° | 36.8° |
| C3 | C4 | C5 | H2 | 179.8° | 179.5° |
| C3 | C2 | C1 | C14 | 178.2° | 179.9° |
| C3 | C2 | C1 | C | 178.4° | 180.0° |
| C3 | C2 | C14 | C15 | 178.7° | 180.0° |
| C2 | C3 | C4 | H1 | 1.5° | 0.0° |
| C3 | C2 | C1 | H | 1.6° | 0.0° |
| C3 | C2 | C14 | H9 | 1.3° | 0.1° |
| C2 | C1 | C | H | 180.0° | 180.0° |
| C1 | C2 | C14 | C15 | 0.5° | 0.1° |
| C2 | C1 | C | CL | 175.9° | 180.0° |
| C2 | C1 | C | C16 | 1.1° | 0.0° |
| C1 | C2 | C14 | H9 | 179.5° | 180.0° |
| C14 | C2 | C1 | C | 0.2° | 0.0° |
| C2 | C14 | C15 | H9 | 180.0° | 179.9° |
| C2 | C14 | C15 | C16 | 0.6° | 0.0° |
| C2 | C14 | C15 | N5 | 179.9° | 179.9° |
| C14 | C2 | C1 | H | 179.8° | 180.0° |
| C1 | C | CL | C16 | 177.1° | 180.0° |
| C1 | C | C16 | C15 | 2.1° | 0.0° |
| C1 | C | C16 | N3 | 177.9° | 179.9° |
| C14 | C15 | C16 | C | 1.9° | 0.0° |
| C14 | C15 | C16 | N5 | 179.5° | 180.0° |
| C14 | C15 | C16 | N3 | 178.2° | 180.0° |
| C14 | C15 | N5 | C17 | 5.9° | 0.0° |
| C14 | C15 | N5 | N4 | 178.2° | 180.0° |
| CL | C | C16 | C15 | 174.9° | 180.0° |
| CL | C | C16 | N3 | 5.0° | 0.1° |
| CL | C | C1 | H | 4.1° | 0.0° |
| C | C16 | C15 | N3 | 180.0° | 179.9° |
| C | C16 | C15 | N5 | 178.6° | 180.0° |
| C | C16 | N3 | N4 | 179.0° | 180.0° |
| C16 | C | C1 | H | 178.8° | 180.0° |
| C16 | C15 | N5 | C17 | 174.7° | 180.0° |
| C16 | C15 | N5 | N4 | 1.3° | 0.0° |
| C15 | C16 | N3 | N4 | 0.9° | 0.0° |
| C16 | C15 | C14 | H9 | 179.4° | 180.0° |
| N5 | C15 | C16 | N3 | 1.3° | 0.0° |
| C15 | N5 | C17 | N4 | 175.6° | 180.0° |
| C15 | N5 | N4 | N3 | 0.8° | 0.0° |
| C15 | N5 | C17 | C18 | 144.0° | 145.1° |
| C15 | N5 | C17 | C23 | 38.1° | 34.7° |
| N5 | C15 | C14 | H9 | 0.1° | 0.0° |
| C16 | N3 | N4 | N5 | 0.1° | 0.0° |
| C17 | N5 | N4 | N3 | 175.7° | 180.0° |
| N5 | C17 | C18 | C23 | 177.9° | 179.8° |
| N5 | C17 | C18 | C19 | 177.3° | 179.7° |
| N5 | C17 | C23 | C22 | 178.9° | 179.8° |
| N5 | C17 | C23 | H14 | 1.1° | 0.3° |
| N5 | C17 | C18 | H10 | 2.7° | 0.2° |
| N4 | N5 | C17 | C18 | 40.4° | 35.0° |
| N4 | N5 | C17 | C23 | 137.5° | 145.2° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C23 | C22 | 1.0° | 0.0° |
| C17 | C18 | C19 | C21 | 1.5° | 0.1° |
| C17 | C18 | C19 | N6 | 174.7° | 180.0° |
| C18 | C17 | C23 | H14 | 179.0° | 179.9° |
| C23 | C17 | C18 | C19 | 0.6° | 0.1° |
| C17 | C23 | C22 | H14 | 180.0° | 179.9° |
| C17 | C23 | C22 | C21 | 1.7° | 0.0° |
| C17 | C23 | C22 | H13 | 178.3° | 180.0° |
| C23 | C17 | C18 | H10 | 179.4° | 180.0° |
| C18 | C19 | C21 | C22 | 0.8° | 0.0° |
| C18 | C19 | C21 | N6 | 177.1° | 179.9° |
| C18 | C19 | C21 | C20 | 177.3° | 179.9° |
| C18 | C19 | N6 | N7 | 176.3° | 179.9° |
| C18 | C19 | N6 | H11 | 3.7° | 0.1° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | C19 | 0.8° | 0.0° |
| C23 | C22 | C21 | C20 | 174.2° | 180.0° |
| C22 | C21 | C19 | C20 | 176.5° | 179.9° |
| C22 | C21 | C19 | N6 | 176.2° | 179.9° |
| C22 | C21 | C20 | N7 | 174.6° | 179.9° |
| C22 | C21 | C20 | H12 | 5.4° | 0.1° |
| C21 | C22 | C23 | H14 | 178.3° | 180.0° |
| C21 | C19 | N6 | N7 | 0.4° | 0.0° |
| C19 | C21 | C20 | N7 | 0.8° | 0.0° |
| C19 | C21 | C20 | H12 | 179.2° | 180.0° |
| C19 | C21 | C22 | H13 | 179.2° | 180.0° |
| C21 | C19 | C18 | H10 | 178.5° | 180.0° |
| C21 | C19 | N6 | H11 | 179.6° | 180.0° |
| N6 | C19 | C21 | C20 | 0.2° | 0.0° |
| C19 | N6 | N7 | H11 | 180.0° | 179.9° |
| C19 | N6 | N7 | C20 | 0.8° | 0.0° |
| N6 | C19 | C18 | H10 | 5.3° | 0.2° |
| C21 | C20 | N7 | N6 | 1.0° | 0.0° |
| C21 | C20 | N7 | H12 | 180.0° | 179.9° |
| C20 | C21 | C22 | H13 | 5.8° | 0.1° |
| N6 | N7 | C20 | H12 | 179.0° | 180.0° |
| C20 | N7 | N6 | H11 | 179.2° | 180.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.1° |
| H5 | C8 | C9 | H6 | 0.3° | 0.5° |
| H8 | C13 | C12 | H7 | 0.0° | 0.3° |
| H13 | C22 | C23 | H14 | 1.7° | 0.1° |
