N5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C14 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| N13 | C7 | sing | 1.47Å | 1.47Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| C5 | N4 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| N4 | C3 | doub | 1.30Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | C1 | sing | 1.46Å | 1.46Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N13 | 109.8° | 108.8° |
| C12 | C11 | C10 | 110.4° | 109.3° |
| C12 | C11 | H27 | 109.2° | 109.5° |
| C12 | C11 | H28 | 109.2° | 109.6° |
| C11 | C12 | H29 | 109.4° | 109.6° |
| C11 | C12 | H30 | 109.4° | 109.6° |
| C12 | N13 | C14 | 125.9° | 120.6° |
| C12 | N13 | C7 | 115.2° | 118.7° |
| N13 | C12 | H29 | 109.4° | 109.6° |
| N13 | C12 | H30 | 109.4° | 109.5° |
| C11 | C10 | C9 | 111.3° | 109.5° |
| C11 | C10 | H25 | 109.0° | 109.5° |
| C11 | C10 | H26 | 109.0° | 109.5° |
| C10 | C11 | H27 | 109.2° | 109.5° |
| C10 | C11 | H28 | 109.2° | 109.5° |
| C17 | C16 | C14 | 112.6° | 109.4° |
| C17 | C16 | H31 | 108.7° | 109.5° |
| C17 | C16 | H34 | 108.7° | 109.5° |
| C16 | C17 | H33 | 109.5° | 109.4° |
| C16 | C17 | H1 | 109.5° | 109.4° |
| C16 | C17 | H32 | 109.4° | 109.4° |
| C16 | C14 | N13 | 119.9° | 120.0° |
| C16 | C14 | O15 | 118.7° | 120.0° |
| C14 | C16 | H31 | 108.7° | 109.5° |
| C14 | C16 | H34 | 108.7° | 109.5° |
| C10 | C9 | C7 | 113.2° | 109.3° |
| C9 | C10 | H25 | 109.0° | 109.4° |
| C9 | C10 | H26 | 109.0° | 109.4° |
| C10 | C9 | H23 | 108.5° | 109.5° |
| C10 | C9 | H24 | 108.5° | 109.5° |
| C14 | N13 | C7 | 118.9° | 120.7° |
| N13 | C14 | O15 | 121.3° | 120.0° |
| N13 | C7 | C6 | 112.3° | 109.6° |
| N13 | C7 | C9 | 108.5° | 108.8° |
| N13 | C7 | H8 | 106.9° | 109.7° |
| N4 | C5 | C6 | 109.4° | 108.0° |
| C5 | N4 | C3 | 106.2° | 109.3° |
| N4 | C5 | H22 | 125.3° | 126.0° |
| C5 | C6 | C7 | 131.8° | 126.6° |
| C5 | C6 | N2 | 104.9° | 106.9° |
| C6 | C5 | H22 | 125.3° | 126.0° |
| N4 | C3 | N2 | 112.2° | 108.7° |
| N4 | C3 | H21 | 123.9° | 125.7° |
| C7 | C6 | N2 | 123.3° | 126.6° |
| C6 | C7 | C9 | 115.8° | 109.6° |
| C6 | C7 | H8 | 106.5° | 109.6° |
| C6 | N2 | C3 | 107.3° | 107.2° |
| C6 | N2 | C1 | 128.2° | 126.4° |
| C3 | N2 | C1 | 124.5° | 126.4° |
| N2 | C3 | H21 | 123.9° | 125.7° |
| C9 | C7 | H8 | 106.2° | 109.6° |
| C7 | C9 | H23 | 108.5° | 109.6° |
| C7 | C9 | H24 | 108.5° | 109.5° |
| N2 | C1 | H18 | 109.5° | 109.5° |
| N2 | C1 | H19 | 109.5° | 109.5° |
| N2 | C1 | H20 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H20 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H25 | C10 | H26 | 109.5° | 109.5° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 109.7° |
| H31 | C16 | H34 | 109.4° | 109.5° |
| H33 | C17 | H1 | 109.5° | 109.6° |
| H33 | C17 | H32 | 109.5° | 109.5° |
| H1 | C17 | H32 | 109.5° | 109.5° |
| H23 | C9 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N13 | H29 | 120.0° | 119.8° |
| C11 | C12 | N13 | H30 | 120.1° | 119.8° |
| C12 | C11 | C10 | H27 | 120.1° | 119.9° |
| C12 | C11 | C10 | H28 | 120.1° | 120.0° |
| C12 | C11 | C10 | C9 | 53.6° | 61.4° |
| C11 | C12 | N13 | C14 | 119.8° | 126.4° |
| C11 | C12 | N13 | C7 | 60.2° | 53.6° |
| C12 | C11 | C10 | H25 | 66.7° | 178.6° |
| C12 | C11 | C10 | H26 | 173.9° | 58.6° |
| C12 | C11 | H27 | H28 | 119.5° | 120.1° |
| C11 | C12 | H29 | H30 | 119.9° | 120.4° |
| N13 | C12 | C11 | C10 | 56.7° | 54.7° |
| C12 | N13 | C14 | C16 | 5.6° | 6.2° |
| C12 | N13 | C14 | C7 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 175.5° | 173.9° |
| C12 | N13 | C7 | C6 | 73.4° | 173.4° |
| C12 | N13 | C7 | C9 | 56.0° | 53.6° |
| C12 | N13 | C7 | H8 | 170.2° | 66.2° |
| N13 | C12 | C11 | H27 | 176.9° | 174.6° |
| N13 | C12 | C11 | H28 | 63.4° | 65.3° |
| N13 | C12 | H29 | H30 | 119.8° | 120.3° |
| C11 | C10 | C9 | H25 | 120.3° | 120.0° |
| C11 | C10 | C9 | H26 | 120.3° | 120.0° |
| C11 | C10 | C9 | C7 | 51.6° | 61.3° |
| C11 | C10 | H25 | H26 | 119.1° | 120.0° |
| C10 | C11 | H27 | H28 | 119.6° | 120.0° |
| C10 | C11 | C12 | H29 | 176.8° | 65.1° |
| C10 | C11 | C12 | H30 | 63.3° | 174.4° |
| C11 | C10 | C9 | H23 | 172.1° | 178.7° |
| C11 | C10 | C9 | H24 | 69.0° | 58.6° |
| C17 | C16 | C14 | H31 | 120.5° | 120.0° |
| C17 | C16 | C14 | H34 | 120.5° | 120.0° |
| C17 | C16 | C14 | N13 | 162.6° | 180.0° |
| C17 | C16 | C14 | O15 | 16.3° | 0.1° |
| C17 | C16 | H31 | H34 | 118.6° | 120.0° |
| C16 | C17 | H33 | H1 | 120.0° | 120.0° |
| C16 | C17 | H33 | H32 | 120.0° | 119.9° |
| C16 | C17 | H1 | H32 | 120.0° | 120.0° |
| C16 | C14 | N13 | O15 | 178.9° | 179.9° |
| C16 | C14 | N13 | C7 | 174.3° | 173.9° |
| C14 | C16 | H31 | H34 | 118.6° | 120.1° |
| C14 | C16 | C17 | H33 | 180.0° | 60.1° |
| C14 | C16 | C17 | H1 | 60.0° | 60.0° |
| C14 | C16 | C17 | H32 | 60.0° | 180.0° |
| C10 | C9 | C7 | N13 | 50.7° | 54.6° |
| C10 | C9 | C7 | C6 | 76.7° | 174.4° |
| C10 | C9 | C7 | H23 | 120.5° | 119.9° |
| C10 | C9 | C7 | H24 | 120.6° | 119.9° |
| C10 | C9 | C7 | H8 | 165.4° | 65.3° |
| C9 | C10 | H25 | H26 | 119.2° | 119.9° |
| C9 | C10 | C11 | H27 | 173.8° | 178.7° |
| C9 | C10 | C11 | H28 | 66.5° | 58.7° |
| C10 | C9 | H23 | H24 | 118.3° | 120.0° |
| C14 | N13 | C7 | C6 | 106.6° | 6.6° |
| C14 | N13 | C7 | C9 | 124.1° | 126.4° |
| C14 | N13 | C7 | H8 | 9.9° | 113.7° |
| C14 | N13 | C12 | H29 | 0.2° | 113.8° |
| C14 | N13 | C12 | H30 | 120.1° | 6.6° |
| N13 | C14 | C16 | H31 | 42.1° | 60.0° |
| N13 | C14 | C16 | H34 | 76.9° | 60.0° |
| C7 | N13 | C14 | O15 | 4.5° | 6.1° |
| N13 | C7 | C6 | C5 | 100.2° | 119.7° |
| N13 | C7 | C6 | C9 | 125.5° | 119.3° |
| N13 | C7 | C6 | H8 | 116.7° | 120.5° |
| N13 | C7 | C6 | N2 | 79.9° | 60.2° |
| N13 | C7 | C9 | H8 | 114.7° | 120.0° |
| C7 | N13 | C12 | H29 | 179.7° | 66.2° |
| C7 | N13 | C12 | H30 | 59.8° | 173.4° |
| N13 | C7 | C9 | H23 | 171.2° | 174.6° |
| N13 | C7 | C9 | H24 | 69.9° | 65.3° |
| O15 | C14 | C16 | H31 | 136.7° | 120.0° |
| O15 | C14 | C16 | H34 | 104.2° | 120.0° |
| N4 | C5 | C6 | H22 | 180.0° | 180.0° |
| N4 | C5 | C6 | C7 | 179.9° | 180.0° |
| N4 | C5 | C6 | N2 | 0.0° | 0.0° |
| C5 | N4 | C3 | N2 | 0.0° | 0.1° |
| C5 | N4 | C3 | H21 | 180.0° | 179.8° |
| C6 | C5 | N4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | N2 | 179.9° | 179.9° |
| C5 | C6 | N2 | C3 | 0.0° | 0.1° |
| C5 | C6 | C7 | C9 | 25.3° | 121.0° |
| C5 | C6 | N2 | C1 | 180.0° | 179.8° |
| C5 | C6 | C7 | H8 | 143.1° | 0.8° |
| N4 | C3 | N2 | C6 | 0.0° | 0.1° |
| N4 | C3 | N2 | H21 | 180.0° | 179.8° |
| N4 | C3 | N2 | C1 | 180.0° | 179.8° |
| C3 | N4 | C5 | H22 | 180.0° | 180.0° |
| C7 | C6 | N2 | C3 | 179.9° | 180.0° |
| C6 | C7 | C9 | H8 | 118.0° | 120.2° |
| C7 | C6 | N2 | C1 | 0.1° | 0.3° |
| C7 | C6 | C5 | H22 | 0.1° | 0.0° |
| C6 | C7 | C9 | H23 | 43.8° | 65.7° |
| C6 | C7 | C9 | H24 | 162.7° | 54.5° |
| C6 | N2 | C3 | C1 | 180.0° | 179.7° |
| N2 | C6 | C7 | C9 | 154.7° | 59.0° |
| C6 | N2 | C1 | H18 | 180.0° | 95.6° |
| C6 | N2 | C1 | H19 | 60.0° | 24.4° |
| C6 | N2 | C1 | H20 | 60.0° | 144.4° |
| C6 | N2 | C3 | H21 | 180.0° | 179.7° |
| N2 | C6 | C5 | H22 | 180.0° | 180.0° |
| N2 | C6 | C7 | H8 | 36.9° | 179.3° |
| C3 | N2 | C1 | H18 | 0.0° | 84.8° |
| C3 | N2 | C1 | H19 | 120.0° | 155.2° |
| C3 | N2 | C1 | H20 | 120.0° | 35.2° |
| C7 | C9 | C10 | H25 | 68.7° | 178.6° |
| C7 | C9 | C10 | H26 | 171.9° | 58.7° |
| C7 | C9 | H23 | H24 | 118.3° | 120.1° |
| N2 | C1 | H18 | H19 | 120.0° | 120.0° |
| N2 | C1 | H18 | H20 | 120.0° | 120.1° |
| N2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C1 | N2 | C3 | H21 | 0.0° | 0.0° |
| H18 | C1 | H19 | H20 | 120.0° | 119.9° |
| H8 | C7 | C9 | H23 | 74.1° | 54.6° |
| H8 | C7 | C9 | H24 | 44.8° | 174.7° |
| H25 | C10 | C11 | H27 | 53.5° | 58.7° |
| H25 | C10 | C11 | H28 | 173.2° | 61.3° |
| H25 | C10 | C9 | H23 | 51.8° | 58.6° |
| H25 | C10 | C9 | H24 | 170.7° | 61.4° |
| H26 | C10 | C11 | H27 | 65.9° | 61.3° |
| H26 | C10 | C11 | H28 | 53.8° | 178.7° |
| H26 | C10 | C9 | H23 | 67.6° | 61.3° |
| H26 | C10 | C9 | H24 | 51.3° | 178.6° |
| H27 | C11 | C12 | H29 | 63.1° | 54.8° |
| H27 | C11 | C12 | H30 | 56.8° | 65.7° |
| H28 | C11 | C12 | H29 | 56.6° | 174.9° |
| H28 | C11 | C12 | H30 | 176.5° | 54.4° |
| H31 | C16 | C17 | H33 | 59.5° | 180.0° |
| H31 | C16 | C17 | H1 | 60.5° | 60.0° |
| H31 | C16 | C17 | H32 | 179.5° | 60.0° |
| H34 | C16 | C17 | H33 | 59.5° | 60.0° |
| H34 | C16 | C17 | H1 | 179.5° | 179.9° |
| H34 | C16 | C17 | H32 | 60.5° | 60.0° |
| H33 | C17 | H1 | H32 | 120.0° | 120.1° |
