ZZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | O4 | sing | 1.36Å | 1.43Å | |
| C2 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.54Å | |
| C3 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| O4 | C9 | sing | 1.36Å | 1.36Å | |
| N5 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C10 | sing | 1.46Å | 1.41Å | |
| C6 | C11 | sing | 1.53Å | 1.42Å | |
| C8 | C12 | sing | 1.53Å | 1.56Å | |
| C9 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.53Å | 1.58Å | |
| C13 | C16 | doub | 1.40Å | 1.45Å | Aromatic |
| C14 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | O18 | sing | 1.43Å | 1.46Å | |
| C16 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C20 | sing | 1.43Å | 1.40Å | |
| C17 | C19 | doub | 1.39Å | 1.48Å | Aromatic |
| C17 | C21 | sing | 1.43Å | 1.41Å | |
| C20 | N22 | trip | 1.14Å | 1.19Å | |
| C21 | N23 | trip | 1.14Å | 1.20Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 111.6° | 107.9° |
| C2 | C1 | O4 | 120.9° | 126.0° |
| C1 | C2 | N5 | 101.9° | 107.5° |
| C1 | C2 | C6 | 128.3° | 126.3° |
| C3 | C1 | O4 | 127.4° | 126.1° |
| C1 | C3 | N7 | 103.3° | 108.4° |
| C1 | C3 | C8 | 129.9° | 125.9° |
| C1 | O4 | C9 | 133.6° | 118.0° |
| N5 | C2 | C6 | 129.8° | 126.2° |
| C2 | N5 | N7 | 112.0° | 107.9° |
| C2 | N5 | C10 | 125.5° | 126.1° |
| C2 | C6 | C11 | 113.3° | 109.4° |
| C2 | C6 | H61C | 108.2° | 109.5° |
| C2 | C6 | H62C | 107.3° | 109.5° |
| N7 | C3 | C8 | 126.8° | 125.8° |
| C3 | N7 | N5 | 111.1° | 108.3° |
| C3 | C8 | C12 | 110.5° | 109.5° |
| C3 | C8 | H81C | 109.1° | 109.5° |
| C3 | C8 | H82C | 108.9° | 109.4° |
| O4 | C9 | C13 | 119.5° | 119.9° |
| O4 | C9 | C14 | 116.8° | 119.9° |
| N7 | N5 | C10 | 122.4° | 126.1° |
| N5 | C10 | C15 | 105.9° | 109.5° |
| N5 | C10 | H101 | 110.7° | 109.5° |
| N5 | C10 | H102 | 111.4° | 109.5° |
| C11 | C6 | H61C | 108.2° | 109.4° |
| C11 | C6 | H62C | 107.4° | 109.5° |
| C6 | C11 | H111 | 109.5° | 109.5° |
| C6 | C11 | H112 | 109.5° | 109.5° |
| C6 | C11 | H113 | 109.5° | 109.5° |
| C12 | C8 | H81C | 109.1° | 109.5° |
| C12 | C8 | H82C | 108.9° | 109.5° |
| C8 | C12 | H121 | 109.5° | 109.5° |
| C8 | C12 | H122 | 109.5° | 109.5° |
| C8 | C12 | H123 | 109.4° | 109.4° |
| C13 | C9 | C14 | 123.7° | 120.2° |
| C9 | C13 | C16 | 116.1° | 120.1° |
| C9 | C13 | H13 | 121.9° | 120.0° |
| C9 | C14 | C17 | 117.3° | 120.1° |
| C9 | C14 | H14 | 121.3° | 119.9° |
| C10 | C15 | O18 | 114.0° | 109.5° |
| C15 | C10 | H101 | 110.6° | 109.5° |
| C15 | C10 | H102 | 111.4° | 109.4° |
| C10 | C15 | H151 | 108.0° | 109.5° |
| C10 | C15 | H152 | 107.0° | 109.4° |
| C13 | C16 | C19 | 121.9° | 119.9° |
| C13 | C16 | C20 | 119.3° | 120.0° |
| C16 | C13 | H13 | 121.9° | 119.9° |
| C14 | C17 | C19 | 124.1° | 119.9° |
| C14 | C17 | C21 | 104.5° | 120.0° |
| C17 | C14 | H14 | 121.3° | 120.0° |
| O18 | C15 | H151 | 108.0° | 109.5° |
| O18 | C15 | H152 | 107.0° | 109.5° |
| C15 | O18 | H18 | 109.5° | 114.0° |
| C19 | C16 | C20 | 118.8° | 120.1° |
| C16 | C19 | C17 | 116.7° | 119.8° |
| C16 | C19 | H19 | 121.7° | 120.1° |
| C16 | C20 | N22 | 179.9° | 179.9° |
| C19 | C17 | C21 | 131.4° | 120.1° |
| C17 | C19 | H19 | 121.6° | 120.1° |
| C17 | C21 | N23 | 179.9° | 179.9° |
| H61C | C6 | H62C | 112.5° | 109.5° |
| H81C | C8 | H82C | 110.3° | 109.5° |
| H101 | C10 | H102 | 106.8° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H151 | C15 | H152 | 113.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O4 | 177.7° | 179.8° |
| C1 | C2 | N5 | C6 | 179.7° | 179.9° |
| C2 | C1 | C3 | N7 | 1.5° | 0.1° |
| C2 | C1 | C3 | C8 | 178.1° | 180.0° |
| C2 | C1 | O4 | C9 | 107.2° | 89.9° |
| C1 | C2 | N5 | N7 | 0.2° | 0.1° |
| C1 | C2 | N5 | C10 | 180.0° | 180.0° |
| C1 | C2 | C6 | C11 | 48.9° | 90.0° |
| C1 | C2 | C6 | H61C | 71.1° | 29.9° |
| C1 | C2 | C6 | H62C | 167.3° | 150.0° |
| C3 | C1 | C2 | N5 | 0.8° | 0.1° |
| C3 | C1 | C2 | C6 | 179.6° | 180.0° |
| C1 | C3 | N7 | C8 | 179.6° | 179.9° |
| C3 | C1 | O4 | C9 | 75.3° | 90.3° |
| C1 | C3 | N7 | N5 | 1.6° | 0.0° |
| C1 | C3 | C8 | C12 | 161.2° | 90.0° |
| C1 | C3 | C8 | H81C | 78.8° | 149.9° |
| C1 | C3 | C8 | H82C | 41.7° | 29.9° |
| O4 | C1 | C2 | N5 | 178.6° | 179.7° |
| O4 | C1 | C2 | C6 | 1.7° | 0.2° |
| O4 | C1 | C3 | N7 | 179.2° | 179.8° |
| O4 | C1 | C3 | C8 | 0.5° | 0.2° |
| C1 | O4 | C9 | C13 | 169.1° | 180.0° |
| C1 | O4 | C9 | C14 | 11.7° | 0.3° |
| C2 | N5 | N7 | C3 | 1.2° | 0.0° |
| C2 | N5 | N7 | C10 | 179.8° | 180.0° |
| N5 | C2 | C6 | C11 | 131.5° | 90.1° |
| C2 | N5 | C10 | C15 | 71.6° | 90.0° |
| N5 | C2 | C6 | H61C | 108.5° | 150.0° |
| N5 | C2 | C6 | H62C | 13.2° | 29.9° |
| C2 | N5 | C10 | H101 | 48.4° | 150.0° |
| C2 | N5 | C10 | H102 | 167.0° | 30.0° |
| C6 | C2 | N5 | N7 | 179.4° | 180.0° |
| C6 | C2 | N5 | C10 | 0.4° | 0.1° |
| C2 | C6 | C11 | H61C | 120.0° | 120.0° |
| C2 | C6 | C11 | H62C | 118.3° | 120.1° |
| C2 | C6 | H61C | H62C | 118.4° | 120.1° |
| C2 | C6 | C11 | H111 | 73.9° | 60.1° |
| C2 | C6 | C11 | H112 | 46.1° | 60.0° |
| C2 | C6 | C11 | H113 | 166.1° | 180.0° |
| C3 | N7 | N5 | C10 | 178.9° | 180.0° |
| N7 | C3 | C8 | C12 | 18.3° | 90.1° |
| N7 | C3 | C8 | H81C | 101.7° | 30.0° |
| N7 | C3 | C8 | H82C | 137.9° | 150.0° |
| C8 | C3 | N7 | N5 | 178.0° | 179.9° |
| C3 | C8 | C12 | H81C | 120.0° | 120.0° |
| C3 | C8 | C12 | H82C | 119.6° | 119.9° |
| C3 | C8 | H81C | H82C | 119.6° | 120.0° |
| C3 | C8 | C12 | H121 | 2.4° | 60.0° |
| C3 | C8 | C12 | H122 | 122.4° | 180.0° |
| C3 | C8 | C12 | H123 | 117.6° | 60.0° |
| O4 | C9 | C13 | C14 | 179.1° | 179.7° |
| O4 | C9 | C13 | C16 | 179.7° | 180.0° |
| O4 | C9 | C14 | C17 | 179.0° | 180.0° |
| O4 | C9 | C13 | H13 | 0.3° | 0.1° |
| O4 | C9 | C14 | H14 | 1.0° | 0.0° |
| N7 | N5 | C10 | C15 | 108.6° | 90.0° |
| N7 | N5 | C10 | H101 | 131.4° | 30.0° |
| N7 | N5 | C10 | H102 | 12.8° | 150.0° |
| N5 | C10 | C15 | H101 | 120.0° | 120.1° |
| N5 | C10 | C15 | H102 | 121.4° | 120.0° |
| N5 | C10 | C15 | O18 | 161.1° | 180.0° |
| N5 | C10 | H101 | H102 | 121.5° | 120.0° |
| N5 | C10 | C15 | H151 | 41.1° | 59.9° |
| N5 | C10 | C15 | H152 | 80.9° | 60.0° |
| C11 | C6 | H61C | H62C | 118.5° | 120.0° |
| C6 | C11 | H111 | H112 | 120.0° | 120.0° |
| C6 | C11 | H111 | H113 | 120.0° | 120.0° |
| C6 | C11 | H112 | H113 | 120.0° | 120.0° |
| C12 | C8 | H81C | H82C | 119.6° | 120.0° |
| C8 | C12 | H121 | H122 | 120.0° | 120.0° |
| C8 | C12 | H121 | H123 | 120.0° | 119.9° |
| C8 | C12 | H122 | H123 | 120.0° | 120.0° |
| C9 | C13 | C16 | H13 | 180.0° | 179.9° |
| C13 | C9 | C14 | C17 | 1.9° | 0.2° |
| C9 | C13 | C16 | C19 | 1.4° | 0.0° |
| C9 | C13 | C16 | C20 | 179.2° | 180.0° |
| C13 | C9 | C14 | H14 | 178.1° | 179.7° |
| C14 | C9 | C13 | C16 | 0.6° | 0.3° |
| C9 | C14 | C17 | H14 | 180.0° | 180.0° |
| C9 | C14 | C17 | C19 | 1.4° | 0.1° |
| C9 | C14 | C17 | C21 | 179.5° | 180.0° |
| C14 | C9 | C13 | H13 | 179.4° | 179.8° |
| C10 | C15 | O18 | H151 | 120.0° | 120.0° |
| C10 | C15 | O18 | H152 | 118.0° | 120.0° |
| C15 | C10 | H101 | H102 | 121.4° | 119.9° |
| C10 | C15 | H151 | H152 | 118.2° | 119.9° |
| C10 | C15 | O18 | H18 | 94.6° | 180.0° |
| C13 | C16 | C19 | C20 | 177.8° | 180.0° |
| C13 | C16 | C19 | C17 | 1.8° | 0.3° |
| C13 | C16 | C20 | N22 | 98.1° | 130.9° |
| C13 | C16 | C19 | H19 | 178.2° | 180.0° |
| C14 | C17 | C19 | C16 | 0.4° | 0.3° |
| C14 | C17 | C19 | C21 | 178.9° | 179.9° |
| C14 | C17 | C21 | N23 | 44.8° | 135.6° |
| C14 | C17 | C19 | H19 | 179.6° | 179.9° |
| O18 | C15 | C10 | H101 | 78.9° | 59.9° |
| O18 | C15 | C10 | H102 | 39.7° | 60.0° |
| O18 | C15 | H151 | H152 | 118.1° | 120.0° |
| C16 | C19 | C17 | H19 | 180.0° | 179.8° |
| C16 | C19 | C17 | C21 | 178.5° | 179.8° |
| C19 | C16 | C20 | N22 | 79.8° | 49.1° |
| C19 | C16 | C13 | H13 | 178.6° | 179.9° |
| C20 | C16 | C19 | C17 | 179.6° | 179.7° |
| C20 | C16 | C13 | H13 | 0.8° | 0.1° |
| C20 | C16 | C19 | H19 | 0.4° | 0.0° |
| C19 | C17 | C21 | N23 | 136.1° | 44.5° |
| C19 | C17 | C14 | H14 | 178.6° | 180.0° |
| C21 | C17 | C14 | H14 | 0.5° | 0.1° |
| C21 | C17 | C19 | H19 | 1.5° | 0.0° |
| H61C | C6 | C11 | H111 | 166.1° | 180.0° |
| H61C | C6 | C11 | H112 | 73.9° | 60.0° |
| H61C | C6 | C11 | H113 | 46.1° | 60.0° |
| H62C | C6 | C11 | H111 | 44.4° | 60.0° |
| H62C | C6 | C11 | H112 | 164.4° | 179.9° |
| H62C | C6 | C11 | H113 | 75.6° | 60.0° |
| H81C | C8 | C12 | H121 | 117.6° | 60.0° |
| H81C | C8 | C12 | H122 | 2.4° | 60.0° |
| H81C | C8 | C12 | H123 | 122.3° | 180.0° |
| H82C | C8 | C12 | H121 | 121.9° | 179.9° |
| H82C | C8 | C12 | H122 | 118.1° | 60.0° |
| H82C | C8 | C12 | H123 | 1.9° | 60.0° |
| H101 | C10 | C15 | H151 | 161.1° | 180.0° |
| H101 | C10 | C15 | H152 | 39.1° | 60.1° |
| H102 | C10 | C15 | H151 | 80.3° | 60.1° |
| H102 | C10 | C15 | H152 | 157.7° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H151 | C15 | O18 | H18 | 145.4° | 60.0° |
| H152 | C15 | O18 | H18 | 23.4° | 60.0° |
