546
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C14 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | N3 | sing | 1.38Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | N5 | sing | 1.36Å | 1.41Å | Aromatic |
| N5 | C16 | doub | 1.31Å | 1.30Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C18 | sing | 1.51Å | 1.48Å | |
| C9 | C16 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| C1 | C2 | C3 | 118.3° | 120.9° |
| C1 | C2 | C6 | 122.3° | 120.9° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C4 | N1 | C5 | 117.4° | 121.9° |
| N1 | C4 | C3 | 123.6° | 121.1° |
| N1 | C4 | H4 | 118.2° | 119.5° |
| N1 | C5 | C6 | 123.8° | 120.5° |
| N1 | C5 | H5 | 118.1° | 119.7° |
| C15 | O1 | C14 | 116.3° | 117.0° |
| O1 | C15 | H15 | 109.5° | 109.5° |
| O1 | C15 | H15A | 109.5° | 109.5° |
| O1 | C15 | H15B | 109.4° | 109.5° |
| O1 | C14 | N4 | 121.2° | 119.5° |
| O1 | C14 | C13 | 115.4° | 119.4° |
| C3 | C2 | C6 | 119.4° | 118.2° |
| C2 | C3 | C4 | 118.4° | 119.3° |
| C2 | C3 | H3 | 120.8° | 120.3° |
| C2 | C6 | C5 | 117.5° | 118.9° |
| C2 | C6 | C7 | 121.5° | 120.5° |
| C7 | N2 | C8 | 107.0° | 109.9° |
| N2 | C7 | N3 | 110.1° | 108.9° |
| N2 | C7 | C6 | 123.6° | 125.5° |
| N2 | C8 | C9 | 110.3° | 107.9° |
| N2 | C8 | C18 | 118.0° | 126.1° |
| C4 | C3 | H3 | 120.8° | 120.3° |
| C3 | C4 | H4 | 118.2° | 119.4° |
| C10 | N3 | C7 | 131.3° | 134.1° |
| C10 | N3 | C9 | 120.7° | 118.9° |
| N3 | C10 | N4 | 120.4° | 120.8° |
| N3 | C10 | C11 | 116.3° | 118.9° |
| C7 | N3 | C9 | 108.0° | 107.0° |
| N3 | C7 | C6 | 126.3° | 125.6° |
| N3 | C9 | C8 | 104.6° | 106.4° |
| N3 | C9 | C16 | 119.2° | 119.7° |
| C14 | N4 | C10 | 117.5° | 121.7° |
| N4 | C14 | C13 | 123.4° | 121.2° |
| N4 | C10 | C11 | 123.3° | 120.4° |
| C6 | C5 | H5 | 118.1° | 119.8° |
| C5 | C6 | C7 | 121.1° | 120.5° |
| C11 | N5 | C16 | 119.4° | 121.3° |
| N5 | C11 | C10 | 123.2° | 120.6° |
| N5 | C11 | C12 | 119.3° | 120.5° |
| N5 | C16 | C9 | 121.2° | 120.6° |
| N5 | C16 | C17 | 116.3° | 119.7° |
| C9 | C8 | C18 | 131.6° | 126.1° |
| C8 | C9 | C16 | 136.2° | 133.9° |
| C8 | C18 | H18 | 109.5° | 109.4° |
| C8 | C18 | H18A | 109.5° | 109.5° |
| C8 | C18 | H18B | 109.5° | 109.5° |
| C9 | C16 | C17 | 122.5° | 119.7° |
| C10 | C11 | C12 | 117.5° | 119.0° |
| C11 | C12 | C13 | 120.2° | 118.3° |
| C11 | C12 | H12 | 119.9° | 120.9° |
| C13 | C12 | H12 | 119.9° | 120.8° |
| C12 | C13 | C14 | 118.1° | 119.5° |
| C12 | C13 | H13 | 121.0° | 120.3° |
| C14 | C13 | H13 | 121.0° | 120.2° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | C6 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C1 | C2 | C6 | C5 | 180.0° | 180.0° |
| C1 | C2 | C6 | C7 | 0.3° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 90.1° | 90.0° |
| H1 | C1 | C2 | C6 | 90.1° | 90.0° |
| H1A | C1 | C2 | C3 | 149.9° | 150.0° |
| H1A | C1 | C2 | C6 | 29.9° | 30.1° |
| H1B | C1 | C2 | C3 | 29.9° | 30.0° |
| H1B | C1 | C2 | C6 | 149.9° | 150.1° |
| N1 | C4 | C3 | C2 | 0.1° | 0.0° |
| N1 | C4 | C3 | H4 | 180.0° | 179.9° |
| N1 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | N1 | C5 | C6 | 0.1° | 0.0° |
| C4 | N1 | C5 | H5 | 179.9° | 180.0° |
| N1 | C5 | C6 | C2 | 0.0° | 0.1° |
| C5 | N1 | C4 | C3 | 0.0° | 0.0° |
| C5 | N1 | C4 | H4 | 180.0° | 179.9° |
| N1 | C5 | C6 | H5 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 179.7° | 180.0° |
| C15 | O1 | C14 | N4 | 27.9° | 0.0° |
| C15 | O1 | C14 | C13 | 152.7° | 180.0° |
| O1 | C15 | H15 | H15A | 120.0° | 120.0° |
| O1 | C15 | H15 | H15B | 120.0° | 120.0° |
| O1 | C15 | H15A | H15B | 120.0° | 120.0° |
| O1 | C14 | N4 | C13 | 179.4° | 180.0° |
| O1 | C14 | N4 | C10 | 179.6° | 180.0° |
| O1 | C14 | C13 | C12 | 179.7° | 180.0° |
| O1 | C14 | C13 | H13 | 0.3° | 0.0° |
| C14 | O1 | C15 | H15 | 180.0° | 60.0° |
| C14 | O1 | C15 | H15A | 60.0° | 60.0° |
| C14 | O1 | C15 | H15B | 60.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C6 | C5 | 0.1° | 0.1° |
| C3 | C2 | C6 | C7 | 179.8° | 179.9° |
| C2 | C6 | C7 | N2 | 96.5° | 54.3° |
| C6 | C2 | C3 | C4 | 0.2° | 0.0° |
| C6 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C6 | C7 | N3 | 81.7° | 125.9° |
| C2 | C6 | C5 | C7 | 179.7° | 179.9° |
| C2 | C6 | C5 | H5 | 180.0° | 180.0° |
| N2 | C7 | N3 | C10 | 180.0° | 180.0° |
| N2 | C7 | N3 | C6 | 178.4° | 179.9° |
| N2 | C7 | N3 | C9 | 0.6° | 0.0° |
| N2 | C7 | C6 | C5 | 83.8° | 125.9° |
| C7 | N2 | C8 | C9 | 0.1° | 0.0° |
| C7 | N2 | C8 | C18 | 179.7° | 179.9° |
| C8 | N2 | C7 | N3 | 0.4° | 0.0° |
| N2 | C8 | C9 | N3 | 0.3° | 0.0° |
| C8 | N2 | C7 | C6 | 178.9° | 179.9° |
| N2 | C8 | C9 | C18 | 179.7° | 179.9° |
| N2 | C8 | C9 | C16 | 180.0° | 180.0° |
| N2 | C8 | C18 | H18 | 0.0° | 90.0° |
| N2 | C8 | C18 | H18A | 120.0° | 150.0° |
| N2 | C8 | C18 | H18B | 120.0° | 29.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C10 | N3 | C7 | C9 | 179.3° | 179.9° |
| N3 | C10 | N4 | C14 | 179.8° | 179.9° |
| N3 | C10 | N4 | C11 | 179.7° | 180.0° |
| N3 | C10 | C11 | N5 | 0.2° | 0.1° |
| C10 | N3 | C7 | C6 | 1.6° | 0.1° |
| C10 | N3 | C9 | C8 | 180.0° | 180.0° |
| C10 | N3 | C9 | C16 | 0.3° | 0.1° |
| N3 | C10 | C11 | C12 | 179.9° | 180.0° |
| C7 | N3 | C10 | N4 | 0.3° | 0.1° |
| N3 | C7 | C6 | C5 | 98.0° | 54.0° |
| C7 | N3 | C9 | C8 | 0.5° | 0.0° |
| C7 | N3 | C9 | C16 | 179.7° | 180.0° |
| C7 | N3 | C10 | C11 | 179.4° | 180.0° |
| C9 | N3 | C10 | N4 | 179.6° | 180.0° |
| N3 | C9 | C16 | N5 | 0.1° | 0.1° |
| C9 | N3 | C7 | C6 | 179.0° | 179.9° |
| N3 | C9 | C8 | C16 | 179.7° | 179.9° |
| N3 | C9 | C8 | C18 | 179.9° | 179.9° |
| C9 | N3 | C10 | C11 | 0.1° | 0.1° |
| N3 | C9 | C16 | C17 | 179.8° | 180.0° |
| C14 | N4 | C10 | C11 | 0.1° | 0.0° |
| N4 | C14 | C13 | C12 | 0.2° | 0.0° |
| N4 | C14 | C13 | H13 | 179.7° | 179.9° |
| N4 | C10 | C11 | N5 | 179.9° | 179.9° |
| N4 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | N4 | C14 | C13 | 0.2° | 0.1° |
| H5 | C5 | C6 | C7 | 0.3° | 0.1° |
| C11 | N5 | C16 | C9 | 0.2° | 0.1° |
| N5 | C11 | C10 | C12 | 179.8° | 179.9° |
| N5 | C11 | C12 | C13 | 180.0° | 180.0° |
| N5 | C11 | C12 | H12 | 0.0° | 0.0° |
| C11 | N5 | C16 | C17 | 179.9° | 180.0° |
| N5 | C16 | C9 | C8 | 179.8° | 180.0° |
| N5 | C16 | C9 | C17 | 179.9° | 179.9° |
| C16 | N5 | C11 | C10 | 0.4° | 0.1° |
| C16 | N5 | C11 | C12 | 179.9° | 179.9° |
| N5 | C16 | C17 | H17 | 0.0° | 0.1° |
| N5 | C16 | C17 | H17A | 120.0° | 120.0° |
| N5 | C16 | C17 | H17B | 120.0° | 120.0° |
| C8 | C9 | C16 | C17 | 0.1° | 0.1° |
| C9 | C8 | C18 | H18 | 179.7° | 90.1° |
| C9 | C8 | C18 | H18A | 60.3° | 30.0° |
| C9 | C8 | C18 | H18B | 59.7° | 150.0° |
| C18 | C8 | C9 | C16 | 0.3° | 0.1° |
| C8 | C18 | H18 | H18A | 120.0° | 120.0° |
| C8 | C18 | H18 | H18B | 120.0° | 120.0° |
| C8 | C18 | H18A | H18B | 120.0° | 120.0° |
| C9 | C16 | C17 | H17 | 179.8° | 180.0° |
| C9 | C16 | C17 | H17A | 60.1° | 59.9° |
| C9 | C16 | C17 | H17B | 59.8° | 60.1° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
