D5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C16 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.47Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C9 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| N1 | HN13 | sing | 1.01Å | 1.00Å | |
| N2 | HN23 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C16 | C14 | 109.4° | 109.4° |
| C16 | N2 | HN23 | 109.5° | 109.4° |
| C16 | N2 | HN22 | 109.5° | 109.5° |
| C16 | N2 | HN21 | 109.5° | 109.5° |
| N2 | C16 | H161 | 109.5° | 109.5° |
| N2 | C16 | H162 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.0° | 121.7° |
| C2 | C3 | C4 | 119.9° | 119.6° |
| C3 | C2 | H2 | 120.0° | 119.1° |
| C2 | C3 | H3 | 120.1° | 120.2° |
| C2 | C1 | C6 | 120.6° | 121.8° |
| C2 | C1 | H1 | 119.7° | 119.1° |
| C1 | C2 | H2 | 120.0° | 119.2° |
| C3 | C4 | C7 | 119.4° | 121.1° |
| C3 | C4 | C5 | 120.3° | 118.7° |
| C4 | C3 | H3 | 120.1° | 120.2° |
| C7 | C4 | C5 | 120.2° | 120.2° |
| C4 | C7 | C8 | 120.1° | 119.6° |
| C4 | C7 | H7 | 119.9° | 120.2° |
| C4 | C5 | C6 | 119.3° | 118.7° |
| C4 | C5 | C10 | 119.3° | 120.2° |
| C1 | C6 | C5 | 119.8° | 119.5° |
| C1 | C6 | C15 | 117.2° | 120.2° |
| C6 | C1 | H1 | 119.7° | 119.1° |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C7 | C8 | C11 | 119.4° | 121.1° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C6 | C5 | C10 | 121.4° | 121.1° |
| C5 | C6 | C15 | 122.9° | 120.2° |
| C5 | C10 | C9 | 120.8° | 119.6° |
| C5 | C10 | H10 | 119.6° | 120.2° |
| C6 | C15 | N1 | 111.4° | 109.5° |
| C6 | C15 | H151 | 109.0° | 109.5° |
| C6 | C15 | H152 | 109.0° | 109.5° |
| C10 | C9 | C8 | 119.2° | 120.2° |
| C10 | C9 | C14 | 121.3° | 121.1° |
| C9 | C10 | H10 | 119.6° | 120.2° |
| C9 | C8 | C11 | 120.3° | 118.7° |
| C8 | C9 | C14 | 119.5° | 118.7° |
| C8 | C11 | C12 | 119.9° | 119.5° |
| C8 | C11 | H11 | 120.1° | 120.2° |
| C15 | N1 | HN11 | 109.5° | 109.5° |
| C15 | N1 | HN12 | 109.5° | 109.5° |
| C15 | N1 | HN13 | 109.4° | 109.5° |
| N1 | C15 | H151 | 109.0° | 109.4° |
| N1 | C15 | H152 | 109.0° | 109.5° |
| C9 | C14 | C16 | 122.8° | 120.2° |
| C9 | C14 | C13 | 119.7° | 119.6° |
| C11 | C12 | C13 | 120.0° | 121.8° |
| C12 | C11 | H11 | 120.1° | 120.3° |
| C11 | C12 | H12 | 120.0° | 119.1° |
| C16 | C14 | C13 | 117.5° | 120.2° |
| C14 | C16 | H161 | 109.5° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.4° |
| C14 | C13 | C12 | 120.6° | 121.7° |
| C14 | C13 | H13 | 119.7° | 119.2° |
| C13 | C12 | H12 | 120.0° | 119.1° |
| C12 | C13 | H13 | 119.7° | 119.1° |
| HN11 | N1 | HN12 | 109.5° | 109.5° |
| HN11 | N1 | HN13 | 109.5° | 109.5° |
| HN12 | N1 | HN13 | 109.5° | 109.4° |
| HN23 | N2 | HN22 | 109.4° | 109.5° |
| HN23 | N2 | HN21 | 109.4° | 109.5° |
| HN22 | N2 | HN21 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C16 | C14 | C9 | 94.2° | 80.0° |
| N2 | C16 | C14 | H161 | 120.0° | 120.0° |
| N2 | C16 | C14 | H162 | 120.0° | 119.9° |
| N2 | C16 | C14 | C13 | 84.5° | 100.0° |
| C16 | N2 | HN23 | HN22 | 120.0° | 120.0° |
| C16 | N2 | HN23 | HN21 | 120.0° | 120.0° |
| C16 | N2 | HN22 | HN21 | 120.0° | 120.0° |
| N2 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 177.7° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.3° |
| C3 | C2 | C1 | C6 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.6° | 0.2° |
| C2 | C1 | C6 | C15 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C3 | C4 | C7 | C5 | 179.3° | 179.8° |
| C3 | C4 | C7 | C8 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.5° | 0.4° |
| C3 | C4 | C5 | C10 | 178.9° | 179.9° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C7 | H7 | 1.4° | 0.0° |
| C4 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C4 | C5 | C6 | 176.7° | 179.7° |
| C7 | C4 | C5 | C10 | 1.8° | 0.1° |
| C4 | C7 | C8 | C9 | 1.7° | 0.1° |
| C4 | C7 | C8 | C11 | 178.3° | 180.0° |
| C7 | C4 | C3 | H3 | 2.3° | 0.1° |
| C4 | C5 | C6 | C1 | 1.4° | 0.4° |
| C5 | C4 | C7 | C8 | 0.7° | 0.2° |
| C4 | C5 | C6 | C10 | 178.5° | 179.6° |
| C4 | C5 | C6 | C15 | 177.9° | 179.5° |
| C4 | C5 | C10 | C9 | 3.4° | 0.2° |
| C5 | C4 | C3 | H3 | 178.4° | 179.7° |
| C5 | C4 | C7 | H7 | 179.4° | 179.8° |
| C4 | C5 | C10 | H10 | 176.6° | 179.5° |
| C1 | C6 | C5 | C15 | 179.3° | 179.9° |
| C1 | C6 | C5 | C10 | 180.0° | 180.0° |
| C1 | C6 | C15 | N1 | 77.6° | 99.9° |
| C6 | C1 | C2 | H2 | 178.4° | 179.9° |
| C1 | C6 | C15 | H151 | 162.1° | 20.0° |
| C1 | C6 | C15 | H152 | 42.7° | 140.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C7 | C8 | C9 | C11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C14 | 179.3° | 179.9° |
| C7 | C8 | C11 | C12 | 177.4° | 180.0° |
| C7 | C8 | C11 | H11 | 2.6° | 0.1° |
| C6 | C5 | C10 | C9 | 175.2° | 179.5° |
| C5 | C6 | C15 | N1 | 101.8° | 80.0° |
| C5 | C6 | C1 | H1 | 179.4° | 180.0° |
| C6 | C5 | C10 | H10 | 4.9° | 0.1° |
| C5 | C6 | C15 | H151 | 18.5° | 160.1° |
| C5 | C6 | C15 | H152 | 138.0° | 40.1° |
| C10 | C5 | C6 | C15 | 0.6° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 179.3° |
| C5 | C10 | C9 | C8 | 2.4° | 0.4° |
| C5 | C10 | C9 | C14 | 176.7° | 179.9° |
| C6 | C15 | N1 | H151 | 120.3° | 120.0° |
| C6 | C15 | N1 | H152 | 120.3° | 120.0° |
| C15 | C6 | C1 | H1 | 0.0° | 0.1° |
| C6 | C15 | N1 | HN11 | 180.0° | 60.0° |
| C6 | C15 | N1 | HN12 | 60.0° | 180.0° |
| C6 | C15 | N1 | HN13 | 60.0° | 60.0° |
| C6 | C15 | H151 | H152 | 119.2° | 120.0° |
| C10 | C9 | C8 | C14 | 179.1° | 179.7° |
| C10 | C9 | C8 | C11 | 179.8° | 179.7° |
| C10 | C9 | C14 | C16 | 4.7° | 0.3° |
| C10 | C9 | C14 | C13 | 176.6° | 179.7° |
| C9 | C8 | C11 | C12 | 2.5° | 0.0° |
| C8 | C9 | C14 | C16 | 176.2° | 180.0° |
| C8 | C9 | C14 | C13 | 2.5° | 0.0° |
| C9 | C8 | C7 | H7 | 178.4° | 180.0° |
| C9 | C8 | C11 | H11 | 177.5° | 180.0° |
| C8 | C9 | C10 | H10 | 177.6° | 179.7° |
| C11 | C8 | C9 | C14 | 0.7° | 0.0° |
| C8 | C11 | C12 | H11 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C8 | C7 | H7 | 1.7° | 0.1° |
| C8 | C11 | C12 | H12 | 178.8° | 180.0° |
| C15 | N1 | HN11 | HN12 | 120.0° | 120.1° |
| C15 | N1 | HN11 | HN13 | 120.0° | 120.0° |
| C15 | N1 | HN12 | HN13 | 120.0° | 120.0° |
| N1 | C15 | H151 | H152 | 119.1° | 120.0° |
| C9 | C14 | C16 | C13 | 178.7° | 180.0° |
| C9 | C14 | C13 | C12 | 3.9° | 0.0° |
| C9 | C14 | C13 | H13 | 176.1° | 180.0° |
| C14 | C9 | C10 | H10 | 3.3° | 0.6° |
| C9 | C14 | C16 | H161 | 145.8° | 160.0° |
| C9 | C14 | C16 | H162 | 25.8° | 39.9° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 178.0° | 180.0° |
| C16 | C14 | C13 | C12 | 174.9° | 180.0° |
| C16 | C14 | C13 | H13 | 5.1° | 0.0° |
| C14 | C16 | N2 | HN23 | 180.0° | 180.0° |
| C14 | C16 | N2 | HN22 | 60.0° | 60.0° |
| C14 | C16 | N2 | HN21 | 60.0° | 60.0° |
| C14 | C16 | H161 | H162 | 120.0° | 120.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 178.0° | 180.0° |
| C13 | C14 | C16 | H161 | 35.5° | 20.0° |
| C13 | C14 | C16 | H162 | 155.5° | 140.0° |
| C13 | C12 | C11 | H11 | 178.8° | 180.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.3° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 1.2° | 0.0° |
| H12 | C12 | C13 | H13 | 2.0° | 0.0° |
| HN11 | N1 | HN12 | HN13 | 120.0° | 120.0° |
| HN11 | N1 | C15 | H151 | 59.7° | 60.0° |
| HN11 | N1 | C15 | H152 | 59.7° | 180.0° |
| HN12 | N1 | C15 | H151 | 179.7° | 60.0° |
| HN12 | N1 | C15 | H152 | 60.3° | 60.0° |
| HN13 | N1 | C15 | H151 | 60.3° | 180.0° |
| HN13 | N1 | C15 | H152 | 179.7° | 60.0° |
| HN23 | N2 | HN22 | HN21 | 119.9° | 120.0° |
| HN23 | N2 | C16 | H161 | 60.0° | 60.0° |
| HN23 | N2 | C16 | H162 | 60.0° | 60.1° |
| HN22 | N2 | C16 | H161 | 60.0° | 180.0° |
| HN22 | N2 | C16 | H162 | 180.0° | 59.9° |
| HN21 | N2 | C16 | H161 | 180.0° | 60.0° |
| HN21 | N2 | C16 | H162 | 60.0° | 179.9° |
