U96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.44Å | |
| C10 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C10 | C14 | doub | 1.36Å | 1.44Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| N1 | C14 | sing | 1.39Å | 1.39Å | |
| N1 | C6 | sing | 1.35Å | 1.41Å | |
| C14 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| O | C6 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.46Å | 1.42Å | |
| C7 | C8 | doub | 1.37Å | 1.36Å | |
| C7 | C15 | sing | 1.48Å | 1.48Å | |
| C16 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.40Å | Aromatic |
| C18 | N4 | doub | 1.32Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | N5 | sing | 1.34Å | 1.33Å | Aromatic |
| N5 | C19 | sing | 1.46Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.2° | 119.5° |
| C | C1 | N | 117.5° | 119.6° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| C13 | C12 | C11 | 60.5° | 60.0° |
| C12 | C13 | C11 | 60.6° | 60.0° |
| C13 | C12 | H5 | 119.9° | 117.5° |
| C13 | C12 | H6 | 119.9° | 117.5° |
| C12 | C13 | H7 | 119.9° | 117.5° |
| C12 | C13 | H8 | 119.9° | 117.5° |
| C12 | C11 | C13 | 58.9° | 60.0° |
| C12 | C11 | C10 | 119.5° | 117.5° |
| C12 | C11 | H4 | 115.7° | 117.5° |
| C11 | C12 | H5 | 119.9° | 117.5° |
| C11 | C12 | H6 | 119.9° | 117.5° |
| C2 | C1 | N | 121.3° | 120.9° |
| C1 | C2 | C3 | 119.6° | 119.2° |
| C1 | C2 | H1 | 120.2° | 120.4° |
| C1 | N | C5 | 118.4° | 121.8° |
| C2 | C3 | C4 | 119.1° | 118.4° |
| C3 | C2 | H1 | 120.2° | 120.4° |
| C2 | C3 | H2 | 120.5° | 120.8° |
| C13 | C11 | C10 | 119.1° | 117.5° |
| C13 | C11 | H4 | 115.8° | 117.4° |
| C11 | C13 | H7 | 119.9° | 117.5° |
| C11 | C13 | H8 | 119.9° | 117.5° |
| C11 | C10 | N3 | 121.1° | 126.4° |
| C11 | C10 | C14 | 128.8° | 126.5° |
| C10 | C11 | H4 | 115.9° | 115.6° |
| N | C5 | C4 | 123.4° | 120.7° |
| N | C5 | H17 | 118.3° | 119.7° |
| C3 | C4 | C5 | 118.3° | 119.0° |
| C3 | C4 | N1 | 120.4° | 120.5° |
| C4 | C3 | H2 | 120.5° | 120.8° |
| C5 | C4 | N1 | 121.3° | 120.5° |
| C4 | C5 | H17 | 118.3° | 119.6° |
| C4 | N1 | C14 | 118.9° | 119.6° |
| C4 | N1 | C6 | 117.2° | 119.5° |
| N3 | C10 | C14 | 110.1° | 107.1° |
| C10 | N3 | N2 | 106.2° | 110.5° |
| C10 | N3 | H16 | 126.9° | 124.8° |
| C10 | C14 | N1 | 136.5° | 134.2° |
| C10 | C14 | C9 | 105.0° | 105.4° |
| N3 | N2 | C9 | 112.7° | 110.0° |
| N2 | N3 | H16 | 126.9° | 124.7° |
| C14 | N1 | C6 | 123.6° | 120.9° |
| N1 | C14 | C9 | 118.5° | 120.4° |
| N1 | C6 | O | 119.8° | 119.6° |
| N1 | C6 | C7 | 115.5° | 120.9° |
| C14 | C9 | N2 | 106.0° | 106.9° |
| C14 | C9 | C8 | 120.9° | 119.2° |
| N2 | C9 | C8 | 133.1° | 133.9° |
| O | C6 | C7 | 124.8° | 119.5° |
| C6 | C7 | C8 | 121.7° | 119.8° |
| C6 | C7 | C15 | 118.7° | 120.0° |
| C9 | C8 | C7 | 119.9° | 118.8° |
| C9 | C8 | H3 | 120.1° | 120.6° |
| C8 | C7 | C15 | 119.6° | 120.1° |
| C7 | C8 | H3 | 120.0° | 120.6° |
| C7 | C15 | C16 | 119.6° | 119.4° |
| C7 | C15 | C22 | 120.6° | 119.3° |
| C15 | C16 | C17 | 121.2° | 121.7° |
| C16 | C15 | C22 | 119.7° | 121.3° |
| C15 | C16 | H9 | 119.4° | 119.2° |
| C16 | C17 | C18 | 119.0° | 119.9° |
| C17 | C16 | H9 | 119.4° | 119.1° |
| C16 | C17 | H15 | 120.5° | 120.1° |
| C15 | C22 | C21 | 120.1° | 119.3° |
| C15 | C22 | H14 | 119.9° | 120.4° |
| C17 | C18 | C21 | 120.4° | 118.9° |
| C17 | C18 | N4 | 128.1° | 134.4° |
| C18 | C17 | H15 | 120.5° | 120.0° |
| C22 | C21 | C18 | 119.5° | 118.9° |
| C22 | C21 | C20 | 136.0° | 134.7° |
| C21 | C22 | H14 | 119.9° | 120.3° |
| C21 | C18 | N4 | 111.4° | 106.7° |
| C18 | C21 | C20 | 104.5° | 106.4° |
| C18 | N4 | N5 | 102.9° | 109.0° |
| C21 | C20 | N5 | 106.2° | 107.9° |
| C21 | C20 | H13 | 126.9° | 126.0° |
| N4 | N5 | C20 | 114.9° | 110.0° |
| N4 | N5 | C19 | 120.3° | 125.0° |
| C20 | N5 | C19 | 124.7° | 125.0° |
| N5 | C20 | H13 | 126.9° | 126.1° |
| N5 | C19 | H10 | 109.5° | 109.5° |
| N5 | C19 | H11 | 109.4° | 109.5° |
| N5 | C19 | H12 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 115.5° |
| H7 | C13 | H8 | 109.5° | 115.6° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.4° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.4° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 179.8° | 179.7° |
| C | C1 | C2 | C3 | 179.7° | 179.7° |
| C | C1 | N | C5 | 179.9° | 179.8° |
| C | C1 | C2 | H1 | 0.2° | 0.3° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C13 | C12 | C11 | H5 | 109.6° | 107.6° |
| C13 | C12 | C11 | H6 | 109.6° | 107.5° |
| C12 | C13 | C11 | H7 | 109.6° | 107.5° |
| C12 | C13 | C11 | H8 | 109.6° | 107.4° |
| C13 | C12 | C11 | C10 | 108.1° | 107.5° |
| C13 | C12 | C11 | H4 | 105.8° | 107.4° |
| C13 | C12 | H5 | H6 | 144.5° | 145.7° |
| C12 | C13 | H7 | H8 | 144.4° | 145.7° |
| C12 | C11 | C10 | H4 | 146.0° | 145.8° |
| C12 | C11 | C10 | N3 | 51.4° | 65.4° |
| C12 | C11 | C10 | C14 | 129.5° | 114.6° |
| C11 | C12 | H5 | H6 | 144.5° | 145.6° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | N | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| C2 | C1 | C | H18 | 179.8° | 90.0° |
| C2 | C1 | C | H19 | 60.2° | 150.0° |
| C2 | C1 | C | H20 | 59.8° | 30.0° |
| N | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | N | C5 | C4 | 0.1° | 0.0° |
| N | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N | C5 | H17 | 179.9° | 180.0° |
| N | C1 | C | H18 | 0.0° | 90.3° |
| N | C1 | C | H19 | 120.0° | 29.7° |
| N | C1 | C | H20 | 120.0° | 149.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | N1 | 179.5° | 180.0° |
| C13 | C11 | C10 | H4 | 145.4° | 145.6° |
| C13 | C11 | C10 | N3 | 17.2° | 3.2° |
| C13 | C11 | C10 | C14 | 161.9° | 176.7° |
| C11 | C13 | H7 | H8 | 144.4° | 145.7° |
| C11 | C10 | N3 | C14 | 179.3° | 180.0° |
| C11 | C10 | N3 | N2 | 179.9° | 180.0° |
| C11 | C10 | C14 | N1 | 0.7° | 0.0° |
| C11 | C10 | C14 | C9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H5 | 1.4° | 145.0° |
| C10 | C11 | C12 | H6 | 142.2° | 0.1° |
| C10 | C11 | C13 | H7 | 141.6° | 0.0° |
| C10 | C11 | C13 | H8 | 0.8° | 145.1° |
| C11 | C10 | N3 | H16 | 0.0° | 0.1° |
| N | C5 | C4 | C3 | 0.2° | 0.0° |
| N | C5 | C4 | H17 | 180.0° | 180.0° |
| N | C5 | C4 | N1 | 179.4° | 179.9° |
| C3 | C4 | C5 | N1 | 179.2° | 179.9° |
| C3 | C4 | N1 | C14 | 93.8° | 93.2° |
| C3 | C4 | N1 | C6 | 92.6° | 87.2° |
| C4 | C3 | C2 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H17 | 179.8° | 180.0° |
| C5 | C4 | N1 | C14 | 85.4° | 86.7° |
| C5 | C4 | N1 | C6 | 88.3° | 92.9° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | N1 | C14 | C10 | 7.0° | 0.1° |
| C4 | N1 | C14 | C6 | 173.2° | 179.6° |
| C4 | N1 | C14 | C9 | 173.5° | 180.0° |
| C4 | N1 | C6 | O | 6.5° | 0.3° |
| C4 | N1 | C6 | C7 | 173.4° | 179.8° |
| N1 | C4 | C3 | H2 | 0.4° | 0.1° |
| N1 | C4 | C5 | H17 | 0.6° | 0.1° |
| C10 | N3 | N2 | H16 | 180.0° | 180.0° |
| N3 | C10 | C14 | N1 | 179.9° | 179.9° |
| N3 | C10 | C14 | C9 | 0.6° | 0.0° |
| C10 | N3 | N2 | C9 | 0.5° | 0.0° |
| N3 | C10 | C11 | H4 | 162.6° | 148.8° |
| C14 | C10 | N3 | N2 | 0.6° | 0.0° |
| C10 | C14 | N1 | C9 | 179.5° | 179.9° |
| C10 | C14 | N1 | C6 | 179.7° | 179.7° |
| C10 | C14 | C9 | N2 | 0.2° | 0.0° |
| C10 | C14 | C9 | C8 | 180.0° | 180.0° |
| C14 | C10 | C11 | H4 | 16.5° | 31.2° |
| C14 | C10 | N3 | H16 | 179.3° | 180.0° |
| N3 | N2 | C9 | C14 | 0.2° | 0.0° |
| N3 | N2 | C9 | C8 | 179.5° | 180.0° |
| N1 | C14 | C9 | N2 | 179.9° | 179.9° |
| C14 | N1 | C6 | O | 179.8° | 179.9° |
| C14 | N1 | C6 | C7 | 0.0° | 0.6° |
| N1 | C14 | C9 | C8 | 0.4° | 0.1° |
| C6 | N1 | C14 | C9 | 0.2° | 0.4° |
| N1 | C6 | O | C7 | 179.8° | 179.4° |
| N1 | C6 | C7 | C8 | 0.0° | 0.6° |
| N1 | C6 | C7 | C15 | 179.6° | 179.6° |
| C14 | C9 | N2 | C8 | 179.7° | 180.0° |
| C14 | C9 | C8 | C7 | 0.4° | 0.0° |
| C14 | C9 | C8 | H3 | 179.6° | 180.0° |
| N2 | C9 | C8 | C7 | 179.9° | 180.0° |
| N2 | C9 | C8 | H3 | 0.0° | 0.0° |
| C9 | N2 | N3 | H16 | 179.5° | 180.0° |
| O | C6 | C7 | C8 | 179.8° | 180.0° |
| O | C6 | C7 | C15 | 0.5° | 0.2° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | C8 | C15 | 179.6° | 179.8° |
| C6 | C7 | C15 | C16 | 50.7° | 65.6° |
| C6 | C7 | C15 | C22 | 128.3° | 114.8° |
| C6 | C7 | C8 | H3 | 179.8° | 179.7° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C15 | 179.4° | 180.0° |
| C8 | C7 | C15 | C16 | 128.9° | 114.7° |
| C8 | C7 | C15 | C22 | 52.1° | 65.0° |
| C7 | C15 | C16 | C22 | 179.0° | 179.7° |
| C7 | C15 | C16 | C17 | 179.8° | 179.9° |
| C7 | C15 | C22 | C21 | 179.5° | 180.0° |
| C15 | C7 | C8 | H3 | 0.5° | 0.0° |
| C7 | C15 | C16 | H9 | 0.2° | 0.1° |
| C7 | C15 | C22 | H14 | 0.5° | 0.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C22 | C21 | 0.6° | 0.3° |
| C16 | C15 | C22 | H14 | 179.5° | 179.7° |
| C15 | C16 | C17 | H15 | 179.3° | 179.9° |
| C17 | C16 | C15 | C22 | 0.8° | 0.3° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 0.3° | 0.2° |
| C16 | C17 | C18 | N4 | 180.0° | 179.9° |
| C15 | C22 | C21 | H14 | 180.0° | 180.0° |
| C15 | C22 | C21 | C18 | 0.2° | 0.1° |
| C15 | C22 | C21 | C20 | 179.4° | 180.0° |
| C22 | C15 | C16 | H9 | 179.2° | 179.7° |
| C17 | C18 | C21 | C22 | 0.1° | 0.2° |
| C17 | C18 | C21 | N4 | 179.7° | 179.8° |
| C17 | C18 | C21 | C20 | 179.7° | 179.8° |
| C17 | C18 | N4 | N5 | 179.9° | 179.8° |
| C18 | C17 | C16 | H9 | 179.3° | 180.0° |
| C22 | C21 | C18 | C20 | 179.7° | 180.0° |
| C22 | C21 | C18 | N4 | 179.8° | 180.0° |
| C22 | C21 | C20 | N5 | 180.0° | 180.0° |
| C22 | C21 | C20 | H13 | 0.1° | 0.0° |
| C21 | C18 | N4 | N5 | 0.2° | 0.0° |
| C18 | C21 | C20 | N5 | 0.3° | 0.1° |
| C18 | C21 | C20 | H13 | 179.7° | 180.0° |
| C18 | C21 | C22 | H14 | 179.8° | 179.9° |
| C21 | C18 | C17 | H15 | 179.7° | 179.8° |
| N4 | C18 | C21 | C20 | 0.0° | 0.0° |
| C18 | N4 | N5 | C20 | 0.4° | 0.1° |
| C18 | N4 | N5 | C19 | 180.0° | 180.0° |
| N4 | C18 | C17 | H15 | 0.0° | 0.1° |
| C21 | C20 | N5 | N4 | 0.5° | 0.1° |
| C21 | C20 | N5 | H13 | 180.0° | 179.9° |
| C21 | C20 | N5 | C19 | 180.0° | 180.0° |
| C20 | C21 | C22 | H14 | 0.5° | 0.0° |
| N4 | N5 | C20 | C19 | 179.6° | 179.9° |
| N4 | N5 | C19 | H10 | 0.0° | 90.1° |
| N4 | N5 | C19 | H11 | 120.0° | 29.9° |
| N4 | N5 | C19 | H12 | 120.0° | 149.9° |
| N4 | N5 | C20 | H13 | 179.5° | 180.0° |
| C20 | N5 | C19 | H10 | 179.5° | 90.0° |
| C20 | N5 | C19 | H11 | 60.5° | 150.0° |
| C20 | N5 | C19 | H12 | 59.6° | 30.0° |
| N5 | C19 | H10 | H11 | 120.0° | 120.0° |
| N5 | C19 | H10 | H12 | 120.0° | 120.0° |
| N5 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | N5 | C20 | H13 | 0.0° | 0.1° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H4 | C11 | C12 | H5 | 144.6° | 0.2° |
| H4 | C11 | C12 | H6 | 3.8° | 145.1° |
| H4 | C11 | C13 | H7 | 3.9° | 145.0° |
| H4 | C11 | C13 | H8 | 144.6° | 0.1° |
| H5 | C12 | C13 | H7 | 140.8° | 145.0° |
| H5 | C12 | C13 | H8 | 0.0° | 0.0° |
| H6 | C12 | C13 | H7 | 0.1° | 0.0° |
| H6 | C12 | C13 | H8 | 140.8° | 145.0° |
| H9 | C16 | C17 | H15 | 0.7° | 0.0° |
| H10 | C19 | H11 | H12 | 120.0° | 119.9° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
