12Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | S5 | sing | 1.76Å | 1.77Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.49Å | |
| C2 | N3 | sing | 1.31Å | 1.39Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.38Å | |
| N3 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | S5 | sing | 1.71Å | 1.74Å | Aromatic |
| C4 | N8 | sing | 1.38Å | 1.36Å | |
| C6 | O9 | doub | 1.22Å | 1.25Å | |
| C6 | C13 | sing | 1.48Å | 1.50Å | |
| N8 | C18 | sing | 1.46Å | 1.44Å | |
| C10 | N11 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | C21 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 110.9° | 107.7° |
| C2 | C1 | C6 | 127.4° | 126.1° |
| C1 | C2 | N3 | 114.0° | 113.5° |
| C1 | C2 | N7 | 125.4° | 123.2° |
| S5 | C1 | C6 | 121.7° | 126.2° |
| C1 | S5 | C4 | 88.4° | 90.6° |
| C1 | C6 | O9 | 118.8° | 120.0° |
| C1 | C6 | C13 | 120.6° | 120.0° |
| N3 | C2 | N7 | 120.6° | 123.2° |
| C2 | N3 | C4 | 112.5° | 117.3° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.5° | 120.0° |
| N3 | C4 | S5 | 114.2° | 110.9° |
| N3 | C4 | N8 | 124.2° | 124.6° |
| S5 | C4 | N8 | 121.5° | 124.6° |
| C4 | N8 | C18 | 130.9° | 120.0° |
| C4 | N8 | HN8 | 102.9° | 120.0° |
| O9 | C6 | C13 | 120.6° | 120.0° |
| C6 | C13 | C12 | 119.6° | 120.6° |
| C6 | C13 | C14 | 123.2° | 120.6° |
| N8 | C18 | C17 | 108.4° | 109.5° |
| N8 | C18 | C19 | 111.6° | 109.5° |
| C18 | N8 | HN8 | 102.9° | 120.0° |
| N8 | C18 | H18 | 108.9° | 109.5° |
| N11 | C10 | C15 | 122.7° | 121.1° |
| C10 | N11 | C12 | 119.2° | 121.9° |
| N11 | C10 | H10 | 118.6° | 119.5° |
| C10 | C15 | C14 | 117.9° | 119.3° |
| C15 | C10 | H10 | 118.7° | 119.4° |
| C10 | C15 | H15 | 121.1° | 120.3° |
| N11 | C12 | C13 | 122.8° | 120.6° |
| N11 | C12 | H12 | 118.6° | 119.7° |
| C12 | C13 | C14 | 117.1° | 118.8° |
| C13 | C12 | H12 | 118.6° | 119.7° |
| C13 | C14 | C15 | 120.2° | 118.3° |
| C13 | C14 | H14 | 119.9° | 120.8° |
| C15 | C14 | H14 | 119.8° | 120.9° |
| C14 | C15 | H15 | 121.1° | 120.3° |
| C17 | C16 | C21 | 111.5° | 109.4° |
| C16 | C17 | C18 | 111.4° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.4° |
| C17 | C16 | H16A | 108.8° | 109.4° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C16 | C17 | H17A | 108.8° | 109.5° |
| C16 | C21 | C20 | 111.9° | 109.5° |
| C21 | C16 | H16 | 108.8° | 109.5° |
| C21 | C16 | H16A | 108.8° | 109.5° |
| C16 | C21 | H21 | 108.7° | 109.5° |
| C16 | C21 | H21A | 108.7° | 109.4° |
| C17 | C18 | C19 | 109.8° | 109.5° |
| C18 | C17 | H17 | 108.8° | 109.5° |
| C18 | C17 | H17A | 108.9° | 109.4° |
| C17 | C18 | H18 | 110.7° | 109.4° |
| C18 | C19 | C20 | 110.3° | 109.5° |
| C19 | C18 | H18 | 107.4° | 109.5° |
| C18 | C19 | H19 | 109.2° | 109.5° |
| C18 | C19 | H19A | 109.2° | 109.4° |
| C19 | C20 | C21 | 110.9° | 109.5° |
| C20 | C19 | H19 | 109.2° | 109.5° |
| C20 | C19 | H19A | 109.2° | 109.5° |
| C19 | C20 | H20 | 109.0° | 109.5° |
| C19 | C20 | H20A | 109.0° | 109.5° |
| C21 | C20 | H20 | 109.0° | 109.4° |
| C21 | C20 | H20A | 109.0° | 109.5° |
| C20 | C21 | H21 | 108.7° | 109.5° |
| C20 | C21 | H21A | 108.7° | 109.5° |
| HN7 | N7 | HN7A | 109.4° | 120.0° |
| H16 | C16 | H16A | 110.1° | 109.6° |
| H17 | C17 | H17A | 110.1° | 109.5° |
| H19 | C19 | H19A | 109.7° | 109.5° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| H21 | C21 | H21A | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | C6 | 179.7° | 179.8° |
| C1 | C2 | N3 | N7 | 179.8° | 179.9° |
| C1 | C2 | N3 | C4 | 0.2° | 0.1° |
| C2 | C1 | S5 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | O9 | 8.4° | 6.7° |
| C2 | C1 | C6 | C13 | 170.6° | 173.3° |
| C1 | C2 | N7 | HN7 | 179.7° | 0.1° |
| C1 | C2 | N7 | HN7A | 60.3° | 180.0° |
| S5 | C1 | C2 | N3 | 0.1° | 0.1° |
| S5 | C1 | C2 | N7 | 179.9° | 180.0° |
| C1 | S5 | C4 | N3 | 0.4° | 0.0° |
| C1 | S5 | C4 | N8 | 178.7° | 180.0° |
| S5 | C1 | C6 | O9 | 171.9° | 173.6° |
| S5 | C1 | C6 | C13 | 9.1° | 6.4° |
| C6 | C1 | C2 | N3 | 179.6° | 179.7° |
| C6 | C1 | C2 | N7 | 0.2° | 0.2° |
| C6 | C1 | S5 | C4 | 179.4° | 179.8° |
| C1 | C6 | O9 | C13 | 179.0° | 180.0° |
| C1 | C6 | C13 | C12 | 136.4° | 152.4° |
| C1 | C6 | C13 | C14 | 44.0° | 27.5° |
| C2 | N3 | C4 | S5 | 0.5° | 0.0° |
| C2 | N3 | C4 | N8 | 178.6° | 180.0° |
| N3 | C2 | N7 | HN7 | 0.0° | 180.0° |
| N3 | C2 | N7 | HN7A | 120.0° | 0.1° |
| N7 | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| N3 | C4 | S5 | N8 | 179.1° | 180.0° |
| N3 | C4 | N8 | C18 | 177.8° | 0.0° |
| N3 | C4 | N8 | HN8 | 62.2° | 180.0° |
| S5 | C4 | N8 | C18 | 1.2° | 180.0° |
| S5 | C4 | N8 | HN8 | 118.8° | 0.0° |
| C4 | N8 | C18 | HN8 | 120.0° | 180.0° |
| C4 | N8 | C18 | C17 | 80.2° | 155.0° |
| C4 | N8 | C18 | C19 | 158.8° | 85.0° |
| C4 | N8 | C18 | H18 | 40.4° | 35.0° |
| O9 | C6 | C13 | C12 | 44.6° | 27.5° |
| O9 | C6 | C13 | C14 | 135.0° | 152.5° |
| C6 | C13 | C12 | N11 | 179.9° | 180.0° |
| C6 | C13 | C12 | C14 | 179.6° | 179.9° |
| C6 | C13 | C14 | C15 | 180.0° | 180.0° |
| C6 | C13 | C12 | H12 | 0.1° | 0.1° |
| C6 | C13 | C14 | H14 | 0.0° | 0.0° |
| N8 | C18 | C17 | C16 | 179.5° | 180.0° |
| N8 | C18 | C17 | C19 | 122.1° | 120.0° |
| N8 | C18 | C17 | H18 | 119.4° | 120.0° |
| N8 | C18 | C19 | H18 | 119.3° | 120.0° |
| N8 | C18 | C19 | C20 | 179.1° | 180.0° |
| N8 | C18 | C17 | H17 | 60.5° | 60.0° |
| N8 | C18 | C17 | H17A | 59.5° | 60.0° |
| N8 | C18 | C19 | H19 | 60.9° | 60.0° |
| N8 | C18 | C19 | H19A | 59.1° | 60.0° |
| N11 | C10 | C15 | H10 | 180.0° | 179.7° |
| C10 | N11 | C12 | C13 | 0.0° | 0.1° |
| N11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C10 | N11 | C12 | H12 | 180.0° | 180.0° |
| N11 | C10 | C15 | H15 | 180.0° | 180.0° |
| C15 | C10 | N11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C14 | C13 | 0.3° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | H14 | 179.7° | 180.0° |
| N11 | C12 | C13 | H12 | 180.0° | 179.9° |
| N11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | N11 | C10 | H10 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 179.6° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C10 | H10 | 180.0° | 179.7° |
| C17 | C16 | C21 | H16 | 120.0° | 119.9° |
| C17 | C16 | C21 | H16A | 120.0° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 57.4° | 60.0° |
| C17 | C16 | C21 | C20 | 53.1° | 60.0° |
| C17 | C16 | H16 | H16A | 119.2° | 120.0° |
| C16 | C17 | H17 | H17A | 119.2° | 120.0° |
| C16 | C17 | C18 | H18 | 61.1° | 60.0° |
| C17 | C16 | C21 | H21 | 66.8° | 60.0° |
| C17 | C16 | C21 | H21A | 173.1° | 180.0° |
| C21 | C16 | C17 | C18 | 54.3° | 60.0° |
| C16 | C21 | C20 | C19 | 55.0° | 60.0° |
| C16 | C21 | C20 | H21 | 120.0° | 120.1° |
| C16 | C21 | C20 | H21A | 120.0° | 120.0° |
| C21 | C16 | H16 | H16A | 119.2° | 120.1° |
| C21 | C16 | C17 | H17 | 174.3° | 180.0° |
| C21 | C16 | C17 | H17A | 65.7° | 60.0° |
| C16 | C21 | C20 | H20 | 65.0° | 60.0° |
| C16 | C21 | C20 | H20A | 175.0° | 180.0° |
| C16 | C21 | H21 | H21A | 119.0° | 120.0° |
| C17 | C18 | C19 | H18 | 120.5° | 119.9° |
| C17 | C18 | C19 | C20 | 58.9° | 59.9° |
| C17 | C18 | N8 | HN8 | 159.9° | 25.0° |
| C18 | C17 | C16 | H16 | 174.3° | 179.9° |
| C18 | C17 | C16 | H16A | 65.7° | 60.0° |
| C18 | C17 | H17 | H17A | 119.2° | 120.0° |
| C17 | C18 | C19 | H19 | 178.9° | 180.0° |
| C17 | C18 | C19 | H19A | 61.1° | 60.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 119.9° |
| C18 | C19 | C20 | C21 | 58.1° | 59.9° |
| C19 | C18 | N8 | HN8 | 38.8° | 95.0° |
| C19 | C18 | C17 | H17 | 177.4° | 180.0° |
| C19 | C18 | C17 | H17A | 62.6° | 60.0° |
| C18 | C19 | H19 | H19A | 119.7° | 119.9° |
| C18 | C19 | C20 | H20 | 62.0° | 60.0° |
| C18 | C19 | C20 | H20A | 178.1° | 180.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C20 | C19 | C18 | H18 | 61.6° | 60.0° |
| C20 | C19 | H19 | H19A | 119.7° | 120.1° |
| C19 | C20 | H20 | H20A | 119.4° | 120.0° |
| C19 | C20 | C21 | H21 | 65.0° | 60.1° |
| C19 | C20 | C21 | H21A | 174.9° | 180.0° |
| C20 | C21 | C16 | H16 | 173.1° | 179.9° |
| C20 | C21 | C16 | H16A | 66.9° | 59.9° |
| C21 | C20 | C19 | H19 | 178.1° | 180.0° |
| C21 | C20 | C19 | H19A | 61.9° | 60.0° |
| C21 | C20 | H20 | H20A | 119.4° | 120.0° |
| C20 | C21 | H21 | H21A | 119.0° | 120.0° |
| HN8 | N8 | C18 | H18 | 79.6° | 145.0° |
| H10 | C10 | C15 | H15 | 0.0° | 0.2° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| H16 | C16 | C17 | H17 | 65.7° | 60.0° |
| H16 | C16 | C17 | H17A | 54.3° | 60.0° |
| H16 | C16 | C21 | H21 | 53.1° | 59.9° |
| H16 | C16 | C21 | H21A | 66.9° | 60.1° |
| H16A | C16 | C17 | H17 | 54.3° | 60.0° |
| H16A | C16 | C17 | H17A | 174.3° | 179.9° |
| H16A | C16 | C21 | H21 | 173.2° | 180.0° |
| H16A | C16 | C21 | H21A | 53.1° | 60.0° |
| H17 | C17 | C18 | H18 | 58.9° | 60.0° |
| H17A | C17 | C18 | H18 | 178.9° | 180.0° |
| H18 | C18 | C19 | H19 | 58.4° | 60.0° |
| H18 | C18 | C19 | H19A | 178.4° | 180.0° |
| H19 | C19 | C20 | H20 | 58.0° | 60.0° |
| H19 | C19 | C20 | H20A | 61.9° | 60.0° |
| H19A | C19 | C20 | H20 | 178.1° | 179.9° |
| H19A | C19 | C20 | H20A | 58.1° | 60.1° |
| H20 | C20 | C21 | H21 | 175.0° | 180.0° |
| H20 | C20 | C21 | H21A | 54.9° | 60.0° |
| H20A | C20 | C21 | H21 | 55.0° | 60.0° |
| H20A | C20 | C21 | H21A | 65.1° | 60.0° |
