UKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O | sing | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | N | doub | 1.32Å | 1.37Å | Aromatic |
| O | C | sing | 1.43Å | 1.42Å | |
| C | H1 | sing | 1.09Å | 1.09Å | |
| C | H2A | sing | 1.09Å | 1.10Å | |
| C | H3A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.09Å | |
| C3 | C4 | sing | 1.39Å | 1.50Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.09Å | |
| C4 | N1 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C14 | doub | 1.39Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | doub | 1.35Å | 1.41Å | Aromatic |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.09Å | |
| C7 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.09Å | |
| N4 | C8 | doub | 1.32Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.51Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.50Å | Aromatic |
| C9 | C13 | doub | 1.41Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.09Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.09Å | |
| C12 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.09Å | |
| N2 | C13 | sing | 1.32Å | 1.42Å | Aromatic |
| C13 | N3 | sing | 1.39Å | 1.45Å | |
| N3 | C14 | sing | 1.39Å | 1.45Å | |
| N3 | C15 | sing | 1.46Å | 1.48Å | |
| C14 | N | sing | 1.33Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C2 | 126.9° | 119.5° |
| O | C1 | N | 114.2° | 119.6° |
| C1 | O | C | 116.4° | 106.8° |
| C2 | C1 | N | 118.9° | 120.9° |
| C1 | C2 | C3 | 114.5° | 119.1° |
| C1 | C2 | H2 | 121.7° | 120.5° |
| C1 | N | C14 | 127.2° | 121.9° |
| O | C | H1 | 108.8° | 109.5° |
| O | C | H2A | 111.0° | 109.5° |
| O | C | H3A | 110.5° | 109.5° |
| H1 | C | H2A | 110.8° | 109.5° |
| H1 | C | H3A | 105.8° | 109.4° |
| H2A | C | H3A | 109.7° | 109.4° |
| C3 | C2 | H2 | 123.8° | 120.4° |
| C2 | C3 | C4 | 126.2° | 118.6° |
| C2 | C3 | H3 | 108.5° | 120.7° |
| C4 | C3 | H3 | 125.1° | 120.7° |
| C3 | C4 | N1 | 121.8° | 119.3° |
| C3 | C4 | C14 | 114.0° | 119.3° |
| N1 | C4 | C14 | 124.0° | 121.4° |
| C4 | N1 | C5 | 126.4° | 125.4° |
| C4 | N1 | C8 | 126.1° | 127.6° |
| C4 | C14 | N3 | 123.2° | 120.8° |
| C4 | C14 | N | 118.6° | 120.2° |
| C5 | N1 | C8 | 107.2° | 107.1° |
| N1 | C5 | C6 | 129.1° | 126.5° |
| N1 | C5 | C7 | 105.6° | 107.0° |
| N1 | C8 | N4 | 111.2° | 108.2° |
| N1 | C8 | C9 | 123.9° | 126.5° |
| C6 | C5 | C7 | 125.3° | 126.5° |
| C5 | C6 | H61 | 110.6° | 109.5° |
| C5 | C6 | H62 | 118.0° | 109.5° |
| C5 | C6 | H63 | 105.1° | 109.4° |
| C5 | C7 | N4 | 112.4° | 108.4° |
| C5 | C7 | H7 | 123.1° | 125.8° |
| H61 | C6 | H62 | 106.9° | 109.5° |
| H61 | C6 | H63 | 107.7° | 109.5° |
| H62 | C6 | H63 | 108.1° | 109.5° |
| N4 | C7 | H7 | 124.4° | 125.8° |
| C7 | N4 | C8 | 103.6° | 109.3° |
| N4 | C8 | C9 | 123.1° | 125.3° |
| C8 | C9 | C10 | 120.0° | 120.3° |
| C8 | C9 | C13 | 123.7° | 120.4° |
| C10 | C9 | C13 | 115.9° | 119.3° |
| C9 | C10 | C11 | 123.4° | 118.2° |
| C9 | C10 | H10 | 125.1° | 120.9° |
| C9 | C13 | N2 | 119.5° | 119.9° |
| C9 | C13 | N3 | 119.8° | 119.9° |
| C11 | C10 | H10 | 111.4° | 120.9° |
| C10 | C11 | C12 | 116.0° | 119.3° |
| C10 | C11 | H11 | 125.5° | 120.4° |
| C12 | C11 | H11 | 118.5° | 120.3° |
| C11 | C12 | N2 | 119.9° | 121.3° |
| C11 | C12 | H12 | 119.8° | 119.3° |
| N2 | C12 | H12 | 120.3° | 119.4° |
| C12 | N2 | C13 | 125.2° | 122.0° |
| N2 | C13 | N3 | 120.7° | 120.1° |
| C13 | N3 | C14 | 110.8° | 120.8° |
| C13 | N3 | C15 | 112.6° | 119.6° |
| C14 | N3 | C15 | 109.6° | 119.6° |
| N3 | C14 | N | 118.2° | 118.9° |
| N3 | C15 | C16 | 117.8° | 109.5° |
| N3 | C15 | H151 | 110.9° | 109.5° |
| N3 | C15 | H152 | 109.2° | 109.5° |
| C16 | C15 | H151 | 107.7° | 109.4° |
| C16 | C15 | H152 | 104.1° | 109.5° |
| C15 | C16 | H161 | 114.4° | 109.5° |
| C15 | C16 | H162 | 107.8° | 109.5° |
| C15 | C16 | H163 | 105.5° | 109.4° |
| H151 | C15 | H152 | 106.4° | 109.4° |
| H161 | C16 | H162 | 108.3° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C2 | N | 178.3° | 179.8° |
| C1 | O | C | H1 | 141.0° | 180.0° |
| C1 | O | C | H2A | 96.8° | 59.9° |
| C1 | O | C | H3A | 25.2° | 60.0° |
| O | C1 | C2 | C3 | 176.8° | 179.6° |
| O | C1 | C2 | H2 | 4.6° | 0.3° |
| O | C1 | N | C14 | 171.1° | 180.0° |
| C2 | C1 | O | C | 20.2° | 180.0° |
| C1 | C2 | C3 | H2 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 5.6° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | N | C14 | 7.4° | 0.2° |
| N | C1 | O | C | 158.2° | 0.1° |
| N | C1 | C2 | C3 | 1.5° | 0.5° |
| N | C1 | C2 | H2 | 177.1° | 179.5° |
| C1 | N | C14 | C4 | 5.6° | 0.7° |
| C1 | N | C14 | N3 | 174.8° | 179.2° |
| O | C | H1 | H2A | 122.3° | 120.1° |
| O | C | H1 | H3A | 118.8° | 120.0° |
| O | C | H2A | H3A | 122.4° | 120.0° |
| H1 | C | H2A | H3A | 116.5° | 120.0° |
| C2 | C3 | C4 | H3 | 173.1° | 180.0° |
| C2 | C3 | C4 | N1 | 168.6° | 178.1° |
| C2 | C3 | C4 | C14 | 7.2° | 0.7° |
| H2 | C2 | C3 | C4 | 175.9° | 180.0° |
| H2 | C2 | C3 | H3 | 1.8° | 0.0° |
| C3 | C4 | N1 | C14 | 175.4° | 178.8° |
| C3 | C4 | N1 | C5 | 23.5° | 35.2° |
| C3 | C4 | N1 | C8 | 148.3° | 144.6° |
| C3 | C4 | C14 | N3 | 178.1° | 178.8° |
| C3 | C4 | C14 | N | 1.5° | 1.1° |
| H3 | C3 | C4 | N1 | 4.4° | 1.9° |
| H3 | C3 | C4 | C14 | 179.8° | 179.3° |
| C4 | N1 | C5 | C8 | 173.1° | 179.8° |
| C4 | N1 | C5 | C6 | 5.2° | 0.5° |
| C4 | N1 | C5 | C7 | 173.6° | 179.6° |
| C4 | N1 | C8 | N4 | 173.3° | 179.5° |
| C4 | N1 | C8 | C9 | 8.2° | 0.7° |
| N1 | C4 | C14 | N3 | 6.2° | 2.4° |
| N1 | C4 | C14 | N | 174.2° | 177.7° |
| C14 | C4 | N1 | C5 | 161.1° | 143.6° |
| C14 | C4 | N1 | C8 | 27.1° | 36.6° |
| C4 | C14 | N3 | C13 | 68.2° | 63.0° |
| C4 | C14 | N3 | N | 179.6° | 179.9° |
| C4 | C14 | N3 | C15 | 166.9° | 117.2° |
| N1 | C5 | C6 | C7 | 178.6° | 179.9° |
| N1 | C5 | C6 | H61 | 81.3° | 90.1° |
| N1 | C5 | C6 | H62 | 42.1° | 149.9° |
| N1 | C5 | C6 | H63 | 162.7° | 29.9° |
| N1 | C5 | C7 | N4 | 0.7° | 0.1° |
| N1 | C5 | C7 | H7 | 179.6° | 180.0° |
| C5 | N1 | C8 | N4 | 0.2° | 0.3° |
| C5 | N1 | C8 | C9 | 164.9° | 179.5° |
| C8 | N1 | C5 | C6 | 178.3° | 179.7° |
| C8 | N1 | C5 | C7 | 0.5° | 0.2° |
| N1 | C8 | N4 | C7 | 0.2° | 0.2° |
| N1 | C8 | N4 | C9 | 165.2° | 179.8° |
| N1 | C8 | C9 | C10 | 134.8° | 144.7° |
| N1 | C8 | C9 | C13 | 38.2° | 35.4° |
| C5 | C6 | H61 | H62 | 129.6° | 120.0° |
| C5 | C6 | H61 | H63 | 114.4° | 120.0° |
| C5 | C6 | H62 | H63 | 119.0° | 120.0° |
| C6 | C5 | C7 | N4 | 178.2° | 179.8° |
| C6 | C5 | C7 | H7 | 0.7° | 0.1° |
| C7 | C5 | C6 | H61 | 97.3° | 90.0° |
| C7 | C5 | C6 | H62 | 139.3° | 30.0° |
| C7 | C5 | C6 | H63 | 18.7° | 150.0° |
| C5 | C7 | N4 | H7 | 178.9° | 179.9° |
| C5 | C7 | N4 | C8 | 0.5° | 0.1° |
| H61 | C6 | H62 | H63 | 115.7° | 120.0° |
| C7 | N4 | C8 | C9 | 165.4° | 179.6° |
| H7 | C7 | N4 | C8 | 179.4° | 179.8° |
| N4 | C8 | C9 | C10 | 28.5° | 35.5° |
| N4 | C8 | C9 | C13 | 158.5° | 144.4° |
| C8 | C9 | C10 | C13 | 173.5° | 179.9° |
| C8 | C9 | C10 | C11 | 171.2° | 179.2° |
| C8 | C9 | C10 | H10 | 5.8° | 0.7° |
| C8 | C9 | C13 | N2 | 173.7° | 178.8° |
| C8 | C9 | C13 | N3 | 5.4° | 1.6° |
| C9 | C10 | C11 | H10 | 177.4° | 179.9° |
| C9 | C10 | C11 | C12 | 3.0° | 0.0° |
| C9 | C10 | C11 | H11 | 176.6° | 180.0° |
| C10 | C9 | C13 | N2 | 0.4° | 1.1° |
| C10 | C9 | C13 | N3 | 178.6° | 178.5° |
| C13 | C9 | C10 | C11 | 2.3° | 0.7° |
| C13 | C9 | C10 | H10 | 179.4° | 179.4° |
| C9 | C13 | N2 | C12 | 2.6° | 0.8° |
| C9 | C13 | N2 | N3 | 179.1° | 179.6° |
| C9 | C13 | N3 | C14 | 67.9° | 62.4° |
| C9 | C13 | N3 | C15 | 169.0° | 117.8° |
| C10 | C11 | C12 | H11 | 179.7° | 180.0° |
| C10 | C11 | C12 | N2 | 0.9° | 0.3° |
| C10 | C11 | C12 | H12 | 179.9° | 179.6° |
| H10 | C10 | C11 | C12 | 179.6° | 179.9° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| C11 | C12 | N2 | H12 | 179.2° | 179.9° |
| C11 | C12 | N2 | C13 | 1.9° | 0.1° |
| H11 | C11 | C12 | N2 | 178.8° | 179.6° |
| H11 | C11 | C12 | H12 | 0.4° | 0.4° |
| C12 | N2 | C13 | N3 | 176.4° | 178.9° |
| H12 | C12 | N2 | C13 | 177.3° | 180.0° |
| N2 | C13 | N3 | C14 | 111.2° | 117.3° |
| N2 | C13 | N3 | C15 | 12.0° | 62.5° |
| C13 | N3 | C14 | C15 | 124.9° | 179.8° |
| C13 | N3 | C14 | N | 112.2° | 116.8° |
| C13 | N3 | C15 | C16 | 60.8° | 90.3° |
| C13 | N3 | C15 | H151 | 63.9° | 149.8° |
| C13 | N3 | C15 | H152 | 179.2° | 29.8° |
| C14 | N3 | C15 | C16 | 175.3° | 89.9° |
| C14 | N3 | C15 | H151 | 60.0° | 30.0° |
| C14 | N3 | C15 | H152 | 57.0° | 150.0° |
| C15 | N3 | C14 | N | 12.7° | 63.0° |
| N3 | C15 | C16 | H151 | 126.3° | 120.0° |
| N3 | C15 | C16 | H152 | 121.0° | 120.1° |
| N3 | C15 | H151 | H152 | 118.6° | 120.0° |
| N3 | C15 | C16 | H161 | 64.0° | 180.0° |
| N3 | C15 | C16 | H162 | 56.5° | 59.9° |
| N3 | C15 | C16 | H163 | 175.6° | 60.0° |
| C16 | C15 | H151 | H152 | 111.1° | 120.0° |
| C15 | C16 | H161 | H162 | 120.3° | 120.1° |
| C15 | C16 | H161 | H163 | 118.2° | 119.9° |
| C15 | C16 | H162 | H163 | 115.3° | 119.9° |
| H151 | C15 | C16 | H161 | 62.3° | 60.0° |
| H151 | C15 | C16 | H162 | 177.2° | 60.1° |
| H151 | C15 | C16 | H163 | 58.1° | 180.0° |
| H152 | C15 | C16 | H161 | 175.0° | 59.9° |
| H152 | C15 | C16 | H162 | 64.4° | 180.0° |
| H152 | C15 | C16 | H163 | 54.6° | 60.1° |
| H161 | C16 | H162 | H163 | 120.4° | 120.0° |
