Z73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C1 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C11 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N4 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | N8 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | O19 | sing | 1.36Å | 1.27Å | |
| C7 | N8 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N12 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | C16 | sing | 1.51Å | 1.48Å | |
| C13 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | C1 | sing | 1.51Å | 1.48Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O19 | C20 | sing | 1.43Å | 1.34Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N4 | 120.4° | 119.8° |
| C1 | C2 | C13 | 132.0° | 134.0° |
| C2 | C1 | N3 | 116.6° | 120.6° |
| C2 | C1 | C14 | 124.9° | 119.7° |
| N4 | C2 | C13 | 107.6° | 106.2° |
| C2 | N4 | C11 | 107.3° | 107.1° |
| C2 | N4 | C6 | 122.4° | 118.8° |
| C2 | C13 | N12 | 106.9° | 107.5° |
| C2 | C13 | C15 | 129.8° | 126.2° |
| C1 | N3 | C5 | 123.7° | 121.3° |
| N3 | C1 | C14 | 118.5° | 119.7° |
| N3 | C5 | C6 | 119.5° | 120.5° |
| N3 | C5 | C10 | 120.8° | 120.5° |
| C11 | N4 | C6 | 130.3° | 134.1° |
| N4 | C11 | N12 | 109.2° | 109.3° |
| N4 | C11 | C16 | 129.0° | 125.3° |
| C5 | C6 | N4 | 117.3° | 118.9° |
| C5 | C6 | N8 | 117.9° | 120.4° |
| C6 | C5 | C10 | 119.8° | 119.0° |
| N4 | C6 | N8 | 124.8° | 120.6° |
| C6 | N8 | C7 | 124.1° | 121.6° |
| O19 | C7 | N8 | 123.7° | 119.4° |
| O19 | C7 | C9 | 117.7° | 119.4° |
| C7 | O19 | C20 | 129.3° | 117.0° |
| N8 | C7 | C9 | 118.7° | 121.2° |
| C7 | C9 | H9 | 120.2° | 120.3° |
| C7 | C9 | C10 | 119.6° | 119.5° |
| H9 | C9 | C10 | 120.2° | 120.2° |
| C5 | C10 | C9 | 119.9° | 118.3° |
| C5 | C10 | H10 | 120.1° | 120.9° |
| C9 | C10 | H10 | 120.0° | 120.8° |
| N12 | C11 | C16 | 121.8° | 125.4° |
| C11 | N12 | C13 | 108.9° | 109.9° |
| C11 | C16 | C17 | 113.0° | 109.4° |
| C11 | C16 | H16 | 108.3° | 109.4° |
| C11 | C16 | H16A | 108.3° | 109.5° |
| N12 | C13 | C15 | 123.3° | 126.2° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.4° |
| C13 | C15 | H15B | 109.5° | 109.5° |
| C1 | C14 | H14 | 109.5° | 109.5° |
| C1 | C14 | H14A | 109.4° | 109.5° |
| C1 | C14 | H14B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.4° | 109.4° |
| C17 | C16 | H16 | 108.3° | 109.4° |
| C17 | C16 | H16A | 108.3° | 109.5° |
| C16 | C17 | C18 | 112.1° | 109.5° |
| C16 | C17 | H17 | 108.6° | 109.4° |
| C16 | C17 | H171 | 108.6° | 109.5° |
| H16 | C16 | H16A | 110.6° | 109.5° |
| C18 | C17 | H17 | 108.6° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.4° |
| C17 | C18 | H18A | 109.4° | 109.5° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C17 | C18 | H181 | 109.4° | 109.4° |
| H17 | C17 | H171 | 110.4° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H181 | 109.5° | 109.5° |
| H18A | C18 | H181 | 109.5° | 109.5° |
| O19 | C20 | H20 | 109.5° | 109.5° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| O19 | C20 | H20B | 109.4° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N4 | C13 | 179.7° | 180.0° |
| C2 | C1 | N3 | C14 | 179.8° | 179.8° |
| C2 | C1 | N3 | C5 | 1.4° | 0.0° |
| C1 | C2 | N4 | C11 | 178.1° | 180.0° |
| C1 | C2 | N4 | C6 | 1.3° | 0.0° |
| C1 | C2 | C13 | N12 | 178.2° | 180.0° |
| C1 | C2 | C13 | C15 | 1.8° | 0.1° |
| C2 | C1 | C14 | H14 | 179.8° | 90.0° |
| C2 | C1 | C14 | H14A | 59.8° | 150.0° |
| C2 | C1 | C14 | H14B | 60.2° | 30.1° |
| N4 | C2 | C1 | N3 | 1.1° | 0.0° |
| C2 | N4 | C11 | C6 | 179.3° | 180.0° |
| C2 | N4 | C6 | C5 | 3.4° | 0.0° |
| C2 | N4 | C6 | N8 | 176.2° | 179.9° |
| C2 | N4 | C11 | N12 | 1.2° | 0.0° |
| C2 | N4 | C11 | C16 | 176.7° | 180.0° |
| N4 | C2 | C13 | N12 | 1.5° | 0.0° |
| N4 | C2 | C13 | C15 | 178.5° | 180.0° |
| N4 | C2 | C1 | C14 | 179.1° | 179.8° |
| C13 | C2 | C1 | N3 | 178.5° | 179.9° |
| C13 | C2 | N4 | C11 | 1.6° | 0.0° |
| C13 | C2 | N4 | C6 | 179.0° | 180.0° |
| C2 | C13 | N12 | C11 | 0.8° | 0.1° |
| C2 | C13 | N12 | C15 | 180.0° | 179.9° |
| C13 | C2 | C1 | C14 | 1.3° | 0.3° |
| C2 | C13 | C15 | H15 | 179.9° | 90.0° |
| C2 | C13 | C15 | H15A | 60.0° | 150.0° |
| C2 | C13 | C15 | H15B | 60.0° | 30.1° |
| C1 | N3 | C5 | C6 | 0.7° | 0.0° |
| C1 | N3 | C5 | C10 | 179.6° | 180.0° |
| N3 | C1 | C14 | H14 | 0.0° | 90.2° |
| N3 | C1 | C14 | H14A | 120.0° | 29.8° |
| N3 | C1 | C14 | H14B | 120.0° | 149.7° |
| N3 | C5 | C6 | C10 | 179.7° | 180.0° |
| N3 | C5 | C6 | N4 | 3.1° | 0.0° |
| N3 | C5 | C6 | N8 | 176.5° | 179.9° |
| N3 | C5 | C10 | C9 | 177.6° | 180.0° |
| N3 | C5 | C10 | H10 | 2.4° | 0.0° |
| C5 | N3 | C1 | C14 | 178.8° | 179.8° |
| C11 | N4 | C6 | C5 | 175.8° | 180.0° |
| C11 | N4 | C6 | N8 | 4.6° | 0.1° |
| N4 | C11 | N12 | C16 | 178.1° | 180.0° |
| N4 | C11 | N12 | C13 | 0.2° | 0.0° |
| N4 | C11 | C16 | C17 | 87.1° | 90.1° |
| N4 | C11 | C16 | H16 | 152.9° | 150.0° |
| N4 | C11 | C16 | H16A | 32.9° | 30.0° |
| C5 | C6 | N4 | N8 | 179.6° | 179.9° |
| C5 | C6 | N8 | C7 | 1.5° | 0.0° |
| C6 | C5 | C10 | C9 | 2.1° | 0.1° |
| C6 | C5 | C10 | H10 | 177.9° | 179.9° |
| N4 | C6 | N8 | C7 | 178.9° | 179.9° |
| N4 | C6 | C5 | C10 | 177.2° | 180.0° |
| C6 | N4 | C11 | N12 | 179.5° | 180.0° |
| C6 | N4 | C11 | C16 | 2.6° | 0.0° |
| C6 | N8 | C7 | O19 | 178.7° | 180.0° |
| C6 | N8 | C7 | C9 | 1.3° | 0.1° |
| N8 | C6 | C5 | C10 | 3.1° | 0.1° |
| O19 | C7 | N8 | C9 | 179.9° | 179.9° |
| O19 | C7 | C9 | H9 | 2.4° | 0.0° |
| O19 | C7 | C9 | C10 | 177.6° | 180.0° |
| C7 | O19 | C20 | H20 | 180.0° | 60.0° |
| C7 | O19 | C20 | H20A | 60.0° | 60.0° |
| C7 | O19 | C20 | H20B | 60.0° | 180.0° |
| N8 | C7 | C9 | H9 | 177.7° | 179.9° |
| N8 | C7 | C9 | C10 | 2.3° | 0.1° |
| N8 | C7 | O19 | C20 | 13.1° | 0.0° |
| C7 | C9 | H9 | C10 | 180.0° | 180.0° |
| C7 | C9 | C10 | C5 | 0.6° | 0.0° |
| C7 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C7 | O19 | C20 | 166.9° | 179.9° |
| H9 | C9 | C10 | C5 | 179.3° | 180.0° |
| H9 | C9 | C10 | H10 | 0.7° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | N12 | C13 | C15 | 179.3° | 180.0° |
| N12 | C11 | C16 | C17 | 95.3° | 90.0° |
| N12 | C11 | C16 | H16 | 24.7° | 29.9° |
| N12 | C11 | C16 | H16A | 144.8° | 150.0° |
| C16 | C11 | N12 | C13 | 177.8° | 180.0° |
| C11 | C16 | C17 | H16 | 120.0° | 119.9° |
| C11 | C16 | C17 | H16A | 120.0° | 120.0° |
| C11 | C16 | H16 | H16A | 118.6° | 120.0° |
| C11 | C16 | C17 | C18 | 175.3° | 180.0° |
| C11 | C16 | C17 | H17 | 64.7° | 60.1° |
| C11 | C16 | C17 | H171 | 55.3° | 60.0° |
| N12 | C13 | C15 | H15 | 0.0° | 89.9° |
| N12 | C13 | C15 | H15A | 120.0° | 30.0° |
| N12 | C13 | C15 | H15B | 120.0° | 150.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.1° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C1 | C14 | H14 | H14A | 120.0° | 120.0° |
| C1 | C14 | H14 | H14B | 120.0° | 120.0° |
| C1 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| C17 | C16 | H16 | H16A | 118.5° | 120.1° |
| C16 | C17 | C18 | H17 | 120.0° | 119.9° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | H17 | H171 | 118.9° | 120.1° |
| C16 | C17 | C18 | H18 | 180.0° | 60.0° |
| C16 | C17 | C18 | H18A | 60.0° | 60.0° |
| C16 | C17 | C18 | H181 | 60.0° | 180.0° |
| H16 | C16 | C17 | C18 | 55.3° | 60.1° |
| H16 | C16 | C17 | H17 | 175.3° | NaN° |
| H16 | C16 | C17 | H171 | 64.7° | 59.9° |
| H16A | C16 | C17 | C18 | 64.7° | 60.0° |
| H16A | C16 | C17 | H17 | 55.3° | 59.9° |
| H16A | C16 | C17 | H171 | 175.3° | NaN° |
| C18 | C17 | H17 | H171 | 118.9° | 120.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H181 | 120.0° | 119.9° |
| C17 | C18 | H18A | H181 | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 60.0° | 180.0° |
| H17 | C17 | C18 | H18A | 180.0° | 60.0° |
| H17 | C17 | C18 | H181 | 60.0° | 60.1° |
| H18 | C18 | H18A | H181 | 120.0° | 120.1° |
| H18 | C18 | C17 | H171 | 60.0° | 60.0° |
| H18A | C18 | C17 | H171 | 60.0° | 180.0° |
| O19 | C20 | H20 | H20A | 120.0° | 120.0° |
| O19 | C20 | H20 | H20B | 120.0° | 120.0° |
| O19 | C20 | H20A | H20B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 180.0° | 60.0° |
