N5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N4 | doub | 1.31Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | C6 | sing | 1.53Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | N8 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5C1 | sing | 1.09Å | 1.11Å | |
| C5 | H5C2 | sing | 1.09Å | 1.12Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| C7 | N8 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | N9 | sing | 1.39Å | 1.46Å | |
| N8 | H8 | sing | 0.97Å | 1.02Å | |
| N9 | C10 | sing | 1.35Å | 1.36Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.48Å | 1.53Å | |
| C10 | O12 | doub | 1.22Å | 1.24Å | |
| C11 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 128.1° | 125.8° |
| C2 | C1 | N4 | 124.6° | 125.8° |
| C1 | C2 | C5 | 114.9° | 117.5° |
| C1 | C2 | C6 | 131.8° | 117.5° |
| C1 | C2 | H2 | 112.4° | 115.6° |
| C3 | C1 | N4 | 107.3° | 108.4° |
| C1 | C3 | C7 | 106.6° | 107.9° |
| C1 | C3 | H3 | 126.7° | 126.1° |
| C1 | N4 | N8 | 109.9° | 108.4° |
| C5 | C2 | C6 | 61.1° | 60.0° |
| C5 | C2 | H2 | 112.4° | 117.5° |
| C2 | C5 | C6 | 58.1° | 60.0° |
| C2 | C5 | H5C1 | 136.1° | 117.5° |
| C2 | C5 | H5C2 | 136.1° | 117.4° |
| C6 | C2 | H2 | 112.4° | 117.5° |
| C2 | C6 | C5 | 60.7° | 60.0° |
| C2 | C6 | H6C1 | 134.6° | 117.5° |
| C2 | C6 | H6C2 | 134.6° | 117.5° |
| C7 | C3 | H3 | 126.7° | 126.1° |
| C3 | C7 | N8 | 109.0° | 107.5° |
| C3 | C7 | N9 | 125.0° | 126.2° |
| N4 | N8 | C7 | 107.3° | 107.8° |
| N4 | N8 | H8 | 126.3° | 126.1° |
| C6 | C5 | H5C1 | 136.1° | 117.5° |
| C6 | C5 | H5C2 | 136.1° | 117.5° |
| C5 | C6 | H6C1 | 134.6° | 117.5° |
| C5 | C6 | H6C2 | 134.6° | 117.5° |
| H5C1 | C5 | H5C2 | 69.0° | 115.6° |
| H6C1 | C6 | H6C2 | 71.1° | 115.5° |
| N8 | C7 | N9 | 126.1° | 126.3° |
| C7 | N8 | H8 | 126.3° | 126.1° |
| C7 | N9 | C10 | 131.8° | 120.1° |
| C7 | N9 | H9 | 114.2° | 120.0° |
| C10 | N9 | H9 | 114.1° | 120.0° |
| N9 | C10 | C11 | 118.8° | 120.0° |
| N9 | C10 | O12 | 120.3° | 119.9° |
| C11 | C10 | O12 | 121.0° | 120.0° |
| C10 | C11 | C13 | 118.1° | 120.1° |
| C10 | C11 | C14 | 124.4° | 120.2° |
| C13 | C11 | C14 | 117.5° | 119.7° |
| C11 | C13 | C15 | 121.2° | 119.8° |
| C11 | C13 | H13 | 119.4° | 120.1° |
| C11 | C14 | C16 | 121.1° | 119.9° |
| C11 | C14 | H14 | 119.5° | 120.1° |
| C15 | C13 | H13 | 119.4° | 120.1° |
| C13 | C15 | C17 | 119.9° | 120.1° |
| C13 | C15 | H15 | 120.1° | 119.9° |
| C16 | C14 | H14 | 119.5° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.1° |
| C14 | C16 | H16 | 120.0° | 119.9° |
| C17 | C15 | H15 | 120.1° | 120.0° |
| C15 | C17 | C16 | 120.4° | 120.3° |
| C15 | C17 | H17 | 119.8° | 119.8° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | H17 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.8° | 179.8° |
| C1 | C2 | C5 | C6 | 125.6° | 107.5° |
| C1 | C2 | C5 | H2 | 130.3° | 145.1° |
| C1 | C2 | C6 | H2 | 157.2° | 145.0° |
| C2 | C1 | C3 | C7 | 179.6° | 179.8° |
| C2 | C1 | C3 | H3 | 0.4° | 0.2° |
| C2 | C1 | N4 | N8 | 179.7° | 180.0° |
| C1 | C2 | C5 | H5C1 | 0.3° | 145.0° |
| C1 | C2 | C5 | H5C2 | 109.1° | 0.1° |
| C1 | C2 | C6 | H6C1 | 136.0° | 0.0° |
| C1 | C2 | C6 | H6C2 | 26.5° | 145.0° |
| C3 | C1 | C2 | C5 | 44.9° | 150.3° |
| C3 | C1 | C2 | C6 | 27.7° | 141.1° |
| C3 | C1 | C2 | H2 | 175.1° | 4.6° |
| C1 | C3 | C7 | H3 | 180.0° | 179.6° |
| C3 | C1 | N4 | N8 | 0.1° | 0.2° |
| C1 | C3 | C7 | N8 | 0.2° | 0.4° |
| C1 | C3 | C7 | N9 | 179.8° | 179.8° |
| N4 | C1 | C2 | C5 | 135.4° | 29.9° |
| N4 | C1 | C2 | C6 | 152.0° | 38.7° |
| N4 | C1 | C2 | H2 | 5.1° | 175.7° |
| N4 | C1 | C3 | C7 | 0.1° | 0.4° |
| N4 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | N4 | N8 | C7 | 0.0° | 0.0° |
| C1 | N4 | N8 | H8 | 180.0° | 180.0° |
| C5 | C2 | C6 | H2 | 104.1° | 107.5° |
| C2 | C5 | C6 | H5C1 | 125.2° | 107.5° |
| C2 | C5 | C6 | H5C2 | 125.3° | 107.4° |
| C2 | C5 | H5C1 | H5C2 | 135.5° | 145.6° |
| C5 | C2 | C6 | H6C1 | 125.2° | 107.5° |
| C5 | C2 | C6 | H6C2 | 125.3° | 107.5° |
| C2 | C6 | H6C1 | H6C2 | 134.8° | 145.7° |
| H2 | C2 | C5 | H5C1 | 130.6° | 0.1° |
| H2 | C2 | C5 | H5C2 | 21.2° | 145.0° |
| H2 | C2 | C6 | H6C1 | 21.1° | 145.0° |
| H2 | C2 | C6 | H6C2 | 130.6° | 0.0° |
| C3 | C7 | N8 | N4 | 0.1° | 0.2° |
| C3 | C7 | N8 | N9 | 179.9° | 179.9° |
| C3 | C7 | N8 | H8 | 179.9° | 179.8° |
| C3 | C7 | N9 | C10 | 24.3° | 0.1° |
| C3 | C7 | N9 | H9 | 155.7° | 179.7° |
| H3 | C3 | C7 | N8 | 179.8° | 180.0° |
| H3 | C3 | C7 | N9 | 0.3° | 0.1° |
| N4 | N8 | C7 | H8 | 180.0° | 180.0° |
| N4 | N8 | C7 | N9 | 179.8° | 179.9° |
| C6 | C5 | H5C1 | H5C2 | 135.6° | 145.8° |
| C5 | C6 | H6C1 | H6C2 | 134.8° | 145.7° |
| H5C1 | C5 | C6 | H6C1 | 109.5° | 145.1° |
| H5C1 | C5 | C6 | H6C2 | 0.0° | 0.1° |
| H5C2 | C5 | C6 | H6C1 | 0.0° | 0.0° |
| H5C2 | C5 | C6 | H6C2 | 109.5° | 145.0° |
| N8 | C7 | N9 | C10 | 155.6° | 179.9° |
| N8 | C7 | N9 | H9 | 24.4° | 0.1° |
| N9 | C7 | N8 | H8 | 0.2° | 0.1° |
| C7 | N9 | C10 | H9 | 180.0° | 179.8° |
| C7 | N9 | C10 | C11 | 174.0° | 179.8° |
| C7 | N9 | C10 | O12 | 7.0° | 0.1° |
| N9 | C10 | C11 | O12 | 179.0° | 179.6° |
| N9 | C10 | C11 | C13 | 154.7° | 179.7° |
| N9 | C10 | C11 | C14 | 27.2° | 0.7° |
| H9 | N9 | C10 | C11 | 6.0° | 0.4° |
| H9 | N9 | C10 | O12 | 173.0° | 180.0° |
| C10 | C11 | C13 | C14 | 178.2° | 179.6° |
| C10 | C11 | C13 | C15 | 178.0° | 179.9° |
| C10 | C11 | C13 | H13 | 1.9° | 0.2° |
| C10 | C11 | C14 | C16 | 177.9° | 179.8° |
| C10 | C11 | C14 | H14 | 2.1° | 0.3° |
| O12 | C10 | C11 | C13 | 26.3° | 0.1° |
| O12 | C10 | C11 | C14 | 151.7° | 179.7° |
| C11 | C13 | C15 | H13 | 180.0° | 179.9° |
| C13 | C11 | C14 | C16 | 0.2° | 0.6° |
| C13 | C11 | C14 | H14 | 179.9° | 179.9° |
| C11 | C13 | C15 | C17 | 0.1° | 0.0° |
| C11 | C13 | C15 | H15 | 179.9° | 180.0° |
| C14 | C11 | C13 | C15 | 0.2° | 0.3° |
| C14 | C11 | C13 | H13 | 179.9° | 179.8° |
| C11 | C14 | C16 | H14 | 180.0° | 179.5° |
| C11 | C14 | C16 | C17 | 0.1° | 0.6° |
| C11 | C14 | C16 | H16 | 179.9° | 179.7° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C13 | C15 | C17 | C16 | 0.0° | 0.0° |
| C13 | C15 | C17 | H17 | 180.0° | 180.0° |
| H13 | C13 | C15 | C17 | 179.9° | 179.9° |
| H13 | C13 | C15 | H15 | 0.1° | 0.1° |
| C14 | C16 | C17 | C15 | 0.0° | 0.2° |
| C14 | C16 | C17 | H16 | 180.0° | 179.7° |
| C14 | C16 | C17 | H17 | 180.0° | 179.7° |
| H14 | C14 | C16 | C17 | 179.9° | 180.0° |
| H14 | C14 | C16 | H16 | 0.1° | 0.3° |
| C15 | C17 | C16 | H17 | 180.0° | 179.9° |
| C15 | C17 | C16 | H16 | 180.0° | 179.9° |
| H15 | C15 | C17 | C16 | 180.0° | 180.0° |
| H15 | C15 | C17 | H17 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
