ABZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C25 | sing | 1.46Å | 1.52Å | Aromatic |
| N10 | C3 | sing | 1.38Å | 1.34Å | Aromatic |
| N10 | C26 | sing | 1.37Å | 1.33Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL | sing | 1.74Å | 1.75Å | |
| C25 | C26 | doub | 1.34Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C8 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.32Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.40Å | |
| C9 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| N5 | C11 | sing | 1.39Å | 1.40Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N2 | C10 | sing | 1.33Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.42Å | |
| C10 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N6 | trip | 1.14Å | 1.19Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 128.0° | 120.2° |
| C7 | C1 | C6 | 117.2° | 120.1° |
| C1 | C7 | C8 | 110.4° | 109.4° |
| C1 | C7 | H71 | 111.8° | 109.4° |
| C1 | C7 | H72 | 111.9° | 109.4° |
| C2 | C1 | C6 | 114.7° | 119.7° |
| C1 | C2 | C3 | 123.6° | 120.0° |
| C1 | C2 | C25 | 132.6° | 134.0° |
| C1 | C6 | C5 | 121.9° | 120.3° |
| C1 | C6 | CL | 118.6° | 119.9° |
| C8 | C7 | H71 | 111.9° | 109.5° |
| C8 | C7 | H72 | 111.8° | 109.6° |
| C7 | C8 | N1 | 116.5° | 120.0° |
| C7 | C8 | N3 | 120.9° | 119.9° |
| H71 | C7 | H72 | 98.6° | 109.5° |
| C3 | C2 | C25 | 103.8° | 106.1° |
| C2 | C3 | N10 | 110.0° | 107.1° |
| C2 | C3 | C4 | 121.8° | 119.5° |
| C2 | C25 | C26 | 104.2° | 107.1° |
| C2 | C25 | H25 | 132.2° | 126.5° |
| C3 | N10 | C26 | 110.1° | 109.9° |
| C3 | N10 | H10 | 125.2° | 125.1° |
| N10 | C3 | C4 | 128.2° | 133.4° |
| C26 | N10 | H10 | 124.7° | 125.1° |
| N10 | C26 | C25 | 112.0° | 109.9° |
| N10 | C26 | H26 | 123.2° | 125.0° |
| C3 | C4 | C5 | 115.9° | 119.9° |
| C3 | C4 | H4 | 121.9° | 120.0° |
| C5 | C4 | H4 | 122.2° | 120.1° |
| C4 | C5 | C6 | 122.0° | 120.7° |
| C4 | C5 | H5 | 118.4° | 119.7° |
| C6 | C5 | H5 | 119.7° | 119.6° |
| C5 | C6 | CL | 119.5° | 119.8° |
| C26 | C25 | H25 | 123.7° | 126.4° |
| C25 | C26 | H26 | 124.8° | 125.1° |
| N1 | C8 | N3 | 122.1° | 120.2° |
| C8 | N1 | C9 | 120.2° | 120.1° |
| C8 | N3 | C10 | 118.6° | 120.1° |
| N1 | C9 | N5 | 117.7° | 120.0° |
| N1 | C9 | N2 | 119.9° | 119.9° |
| N5 | C9 | N2 | 122.2° | 120.1° |
| C9 | N5 | C11 | 119.3° | 120.0° |
| C9 | N5 | HN5 | 108.7° | 120.0° |
| C9 | N2 | C10 | 120.1° | 119.9° |
| C11 | N5 | HN5 | 108.6° | 120.1° |
| N5 | C11 | C12 | 120.0° | 120.0° |
| N5 | C11 | C16 | 120.2° | 119.9° |
| N2 | C10 | N4 | 121.3° | 120.1° |
| N2 | C10 | N3 | 119.1° | 119.8° |
| N4 | C10 | N3 | 119.6° | 120.1° |
| C10 | N4 | HN41 | 121.3° | 120.0° |
| C10 | N4 | HN42 | 108.0° | 120.0° |
| HN41 | N4 | HN42 | 108.0° | 120.0° |
| C12 | C11 | C16 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.5° | 120.1° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C11 | C16 | C15 | 120.6° | 120.1° |
| C11 | C16 | H16 | 120.1° | 119.9° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C13 | C14 | C17 | 119.9° | 120.1° |
| C15 | C14 | C17 | 120.2° | 120.1° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.1° |
| C14 | C17 | N6 | 178.6° | 180.0° |
| C16 | C15 | H15 | 120.8° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C6 | 176.1° | 179.7° |
| C1 | C7 | C8 | H71 | 125.2° | 120.0° |
| C1 | C7 | C8 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 117.8° | 119.9° |
| C7 | C1 | C2 | C3 | 171.4° | 179.7° |
| C7 | C1 | C2 | C25 | 8.8° | 0.8° |
| C7 | C1 | C6 | C5 | 171.4° | 180.0° |
| C7 | C1 | C6 | CL | 11.2° | 0.0° |
| C1 | C7 | C8 | N1 | 98.4° | 90.0° |
| C1 | C7 | C8 | N3 | 73.5° | 90.0° |
| C2 | C1 | C7 | C8 | 52.3° | 90.4° |
| C2 | C1 | C7 | H71 | 73.0° | 149.7° |
| C2 | C1 | C7 | H72 | 177.5° | 29.7° |
| C1 | C2 | C3 | C25 | 179.9° | 179.2° |
| C1 | C2 | C3 | N10 | 179.6° | 179.6° |
| C1 | C2 | C3 | C4 | 1.4° | 0.6° |
| C2 | C1 | C6 | C5 | 5.1° | 0.3° |
| C2 | C1 | C6 | CL | 172.2° | 179.7° |
| C1 | C2 | C25 | C26 | 179.6° | 179.4° |
| C1 | C2 | C25 | H25 | 0.5° | 0.9° |
| C6 | C1 | C7 | C8 | 123.8° | 90.0° |
| C6 | C1 | C7 | H71 | 111.0° | 30.0° |
| C6 | C1 | C7 | H72 | 1.5° | 149.9° |
| C6 | C1 | C2 | C3 | 4.7° | 0.6° |
| C6 | C1 | C2 | C25 | 175.1° | 179.5° |
| C1 | C6 | C5 | C4 | 2.4° | 0.1° |
| C1 | C6 | C5 | CL | 177.3° | 180.0° |
| C1 | C6 | C5 | H5 | 177.5° | 180.0° |
| C8 | C7 | H71 | H72 | 117.8° | 120.1° |
| C7 | C8 | N1 | N3 | 171.8° | 180.0° |
| C7 | C8 | N1 | C9 | 169.4° | 180.0° |
| C7 | C8 | N3 | C10 | 170.5° | 180.0° |
| H71 | C7 | C8 | N1 | 26.8° | 30.0° |
| H71 | C7 | C8 | N3 | 161.3° | 150.0° |
| H72 | C7 | C8 | N1 | 136.3° | 150.0° |
| H72 | C7 | C8 | N3 | 51.8° | 29.9° |
| C2 | C3 | N10 | C4 | 178.1° | 179.8° |
| C2 | C3 | N10 | C26 | 0.1° | 0.3° |
| C2 | C3 | N10 | H10 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.6° | 0.2° |
| C2 | C3 | C4 | H4 | 178.5° | 179.7° |
| C3 | C2 | C25 | C26 | 0.3° | 0.4° |
| C3 | C2 | C25 | H25 | 179.7° | 179.9° |
| C25 | C2 | C3 | N10 | 0.2° | 0.4° |
| C2 | C25 | C26 | N10 | 0.3° | 0.3° |
| C25 | C2 | C3 | C4 | 178.4° | 179.7° |
| C2 | C25 | C26 | H25 | 179.9° | 179.7° |
| C2 | C25 | C26 | H26 | 179.7° | 179.7° |
| C3 | N10 | C26 | H10 | 180.0° | 180.0° |
| N10 | C3 | C4 | C5 | 176.3° | 180.0° |
| N10 | C3 | C4 | H4 | 3.7° | 0.1° |
| C3 | N10 | C26 | C25 | 0.1° | 0.0° |
| C3 | N10 | C26 | H26 | 179.9° | 180.0° |
| C26 | N10 | C3 | C4 | 178.1° | 179.9° |
| N10 | C26 | C25 | H26 | 180.0° | 180.0° |
| N10 | C26 | C25 | H25 | 179.7° | 180.0° |
| H10 | N10 | C3 | C4 | 1.9° | 0.1° |
| H10 | N10 | C26 | C25 | 179.8° | 180.0° |
| H10 | N10 | C26 | H26 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.1° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL | 174.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.0° | 180.0° |
| H4 | C4 | C5 | H5 | 1.0° | 0.1° |
| H5 | C5 | C6 | CL | 5.2° | 0.1° |
| H25 | C25 | C26 | H26 | 0.3° | 0.0° |
| C8 | N1 | C9 | N5 | 174.1° | 180.0° |
| C8 | N1 | C9 | N2 | 2.0° | 0.2° |
| N1 | C8 | N3 | C10 | 0.9° | 0.0° |
| N3 | C8 | N1 | C9 | 2.4° | 0.0° |
| C8 | N3 | C10 | N2 | 0.9° | 0.2° |
| C8 | N3 | C10 | N4 | 177.0° | 180.0° |
| N1 | C9 | N5 | N2 | 176.1° | 179.8° |
| N1 | C9 | N5 | C11 | 143.6° | 174.5° |
| N1 | C9 | N5 | HN5 | 91.2° | 5.4° |
| N1 | C9 | N2 | C10 | 0.3° | 0.5° |
| C9 | N5 | C11 | HN5 | 125.3° | 179.9° |
| N5 | C9 | N2 | C10 | 175.7° | 179.8° |
| C9 | N5 | C11 | C12 | 56.4° | 33.5° |
| C9 | N5 | C11 | C16 | 121.8° | 146.2° |
| N2 | C9 | N5 | C11 | 32.5° | 5.3° |
| N2 | C9 | N5 | HN5 | 92.7° | 174.8° |
| C9 | N2 | C10 | N4 | 176.7° | 179.8° |
| C9 | N2 | C10 | N3 | 1.2° | 0.4° |
| N5 | C11 | C12 | C16 | 178.2° | 179.7° |
| N5 | C11 | C12 | C13 | 178.1° | 180.0° |
| N5 | C11 | C12 | H12 | 1.9° | 0.1° |
| N5 | C11 | C16 | C15 | 178.4° | 179.7° |
| N5 | C11 | C16 | H16 | 1.6° | 0.2° |
| HN5 | N5 | C11 | C12 | 178.3° | 146.4° |
| HN5 | N5 | C11 | C16 | 3.5° | 33.9° |
| N2 | C10 | N4 | N3 | 177.8° | 179.8° |
| N2 | C10 | N4 | HN41 | 180.0° | 0.2° |
| N2 | C10 | N4 | HN42 | 54.7° | 179.4° |
| C10 | N4 | HN41 | HN42 | 125.3° | 179.7° |
| N3 | C10 | N4 | HN41 | 2.2° | 180.0° |
| N3 | C10 | N4 | HN42 | 123.1° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.5° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.2° |
| C16 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | C17 | 177.5° | 179.9° |
| H12 | C12 | C13 | C14 | 179.3° | 180.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.1° |
| C13 | C14 | C15 | C17 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C13 | C14 | C17 | N6 | 83.8° | 131.8° |
| H13 | C13 | C14 | C15 | 179.1° | 180.0° |
| H13 | C13 | C14 | C17 | 2.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C17 | N6 | 97.8° | 48.3° |
| C17 | C14 | C15 | C16 | 177.8° | 179.8° |
| C17 | C14 | C15 | H15 | 2.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
