UT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C6 | C2 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C9 | sing | 1.48Å | 1.50Å | |
| C13 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C5 | C4 | sing | 1.55Å | 1.54Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| O1 | C19 | sing | 1.43Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 122.1° | 120.0° |
| O | C1 | N | 122.4° | 120.0° |
| C | C1 | N | 115.6° | 120.0° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | N | C2 | 127.5° | 120.0° |
| C1 | N | H19 | 116.2° | 120.0° |
| C14 | C15 | C16 | 118.3° | 120.2° |
| C15 | C14 | C13 | 121.3° | 120.0° |
| C15 | C14 | H6 | 119.4° | 120.0° |
| C14 | C15 | H7 | 120.9° | 119.9° |
| C15 | C16 | F | 117.9° | 119.9° |
| C15 | C16 | C17 | 123.8° | 120.2° |
| C16 | C15 | H7 | 120.9° | 119.8° |
| C14 | C13 | C9 | 116.1° | 120.2° |
| C14 | C13 | C18 | 118.2° | 119.7° |
| C13 | C14 | H6 | 119.3° | 120.0° |
| F | C16 | C17 | 118.3° | 119.9° |
| C16 | C17 | C18 | 117.6° | 120.1° |
| C16 | C17 | H11 | 121.2° | 120.0° |
| N | C2 | C6 | 112.5° | 110.1° |
| N | C2 | C3 | 112.0° | 110.1° |
| N | C2 | H1 | 109.5° | 110.0° |
| C2 | N | H19 | 116.2° | 120.0° |
| C2 | C6 | C5 | 103.2° | 104.1° |
| C6 | C2 | C3 | 105.1° | 106.6° |
| C6 | C2 | H1 | 108.6° | 110.0° |
| C2 | C6 | H17 | 111.0° | 110.5° |
| C2 | C6 | H18 | 111.0° | 110.4° |
| C6 | C5 | C7 | 115.7° | 110.7° |
| C6 | C5 | C4 | 100.5° | 102.8° |
| C6 | C5 | H14 | 109.1° | 110.9° |
| C5 | C6 | H17 | 111.0° | 110.5° |
| C5 | C6 | H18 | 111.0° | 110.5° |
| C11 | C10 | C9 | 118.7° | 119.3° |
| C10 | C11 | N2 | 124.3° | 121.6° |
| C11 | C10 | H4 | 120.6° | 120.3° |
| C10 | C11 | H5 | 117.8° | 119.2° |
| C10 | C9 | C13 | 120.0° | 121.0° |
| C10 | C9 | C8 | 118.3° | 117.9° |
| C9 | C10 | H4 | 120.6° | 120.4° |
| C11 | N2 | C12 | 117.6° | 121.8° |
| N2 | C11 | H5 | 117.9° | 119.2° |
| C9 | C13 | C18 | 125.8° | 120.1° |
| C13 | C9 | C8 | 121.7° | 121.1° |
| C13 | C18 | C17 | 120.9° | 119.8° |
| C13 | C18 | O1 | 115.8° | 120.1° |
| N2 | C12 | C8 | 122.8° | 120.0° |
| N2 | C12 | N3 | 125.9° | 133.2° |
| C9 | C8 | C12 | 118.2° | 119.3° |
| C9 | C8 | N1 | 137.9° | 134.4° |
| C8 | C12 | N3 | 111.3° | 106.7° |
| C12 | C8 | N1 | 103.8° | 106.3° |
| C12 | N3 | C7 | 103.8° | 109.7° |
| C8 | N1 | C7 | 107.1° | 107.2° |
| C8 | N1 | H12 | 126.4° | 126.3° |
| N3 | C7 | N1 | 114.0° | 110.1° |
| N3 | C7 | C5 | 124.5° | 125.0° |
| N1 | C7 | C5 | 121.4° | 124.9° |
| C7 | N1 | H12 | 126.4° | 126.4° |
| C7 | C5 | C4 | 112.5° | 110.8° |
| C7 | C5 | H14 | 109.6° | 110.6° |
| C2 | C3 | C4 | 107.3° | 106.6° |
| C3 | C2 | H1 | 109.0° | 110.0° |
| C2 | C3 | H2 | 110.0° | 110.1° |
| C2 | C3 | H3 | 110.0° | 110.1° |
| C5 | C4 | C3 | 104.0° | 104.2° |
| C4 | C5 | H14 | 109.1° | 110.8° |
| C5 | C4 | H15 | 110.8° | 110.5° |
| C5 | C4 | H16 | 110.8° | 110.5° |
| C17 | C18 | O1 | 123.3° | 120.2° |
| C18 | C17 | H11 | 121.2° | 120.0° |
| C18 | O1 | C19 | 118.0° | 117.0° |
| C4 | C3 | H2 | 110.0° | 110.0° |
| C4 | C3 | H3 | 110.0° | 110.0° |
| C3 | C4 | H15 | 110.8° | 110.5° |
| C3 | C4 | H16 | 110.8° | 110.5° |
| O1 | C19 | H8 | 109.5° | 109.5° |
| O1 | C19 | H9 | 109.5° | 109.4° |
| O1 | C19 | H10 | 109.4° | 109.5° |
| H2 | C3 | H3 | 109.5° | 110.0° |
| H8 | C19 | H9 | 109.4° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 110.5° |
| H17 | C6 | H18 | 109.5° | 110.6° |
| H20 | C | H21 | 109.5° | 109.4° |
| H20 | C | H22 | 109.4° | 109.5° |
| H21 | C | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 179.9° | 179.7° |
| O | C1 | N | C2 | 1.3° | 0.0° |
| O | C1 | N | H19 | 178.7° | 180.0° |
| O | C1 | C | H20 | 0.0° | 179.7° |
| O | C1 | C | H21 | 120.0° | 60.3° |
| O | C1 | C | H22 | 120.0° | 59.7° |
| C | C1 | N | C2 | 178.6° | 179.7° |
| C | C1 | N | H19 | 1.4° | 0.3° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.1° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | N | C2 | H19 | 180.0° | 180.0° |
| C1 | N | C2 | C6 | 85.1° | 156.4° |
| C1 | N | C2 | C3 | 156.7° | 86.4° |
| C1 | N | C2 | H1 | 35.7° | 35.0° |
| N | C1 | C | H20 | 180.0° | 0.1° |
| N | C1 | C | H21 | 59.9° | 120.0° |
| N | C1 | C | H22 | 60.0° | 120.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | F | 179.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C13 | C9 | 178.3° | 180.0° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | F | C17 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C15 | C14 | H6 | 179.9° | 179.9° |
| C15 | C16 | C17 | H11 | 179.8° | 180.0° |
| C14 | C13 | C9 | C10 | 57.8° | 65.3° |
| C14 | C13 | C9 | C18 | 178.7° | 179.6° |
| C14 | C13 | C9 | C8 | 120.4° | 114.7° |
| C14 | C13 | C18 | C17 | 0.6° | 0.6° |
| C14 | C13 | C18 | O1 | 179.2° | 179.7° |
| C13 | C14 | C15 | H7 | 179.9° | 179.9° |
| F | C16 | C17 | C18 | 179.4° | 179.7° |
| F | C16 | C15 | H7 | 0.6° | 0.1° |
| F | C16 | C17 | H11 | 0.6° | 0.1° |
| C16 | C17 | C18 | C13 | 0.2° | 0.6° |
| C16 | C17 | C18 | H11 | 180.0° | 179.7° |
| C16 | C17 | C18 | O1 | 179.5° | 179.8° |
| C17 | C16 | C15 | H7 | 179.7° | 180.0° |
| N | C2 | C6 | C3 | 122.1° | 119.3° |
| N | C2 | C6 | H1 | 121.4° | 121.4° |
| N | C2 | C6 | C5 | 88.7° | 95.7° |
| N | C2 | C3 | H1 | 121.3° | 121.4° |
| N | C2 | C3 | C4 | 113.5° | 119.3° |
| N | C2 | C3 | H2 | 6.2° | 0.1° |
| N | C2 | C3 | H3 | 126.9° | 121.4° |
| N | C2 | C6 | H17 | 152.4° | 145.6° |
| N | C2 | C6 | H18 | 30.3° | 22.9° |
| C2 | C6 | C5 | H17 | 119.0° | 118.7° |
| C2 | C6 | C5 | H18 | 119.0° | 118.6° |
| C2 | C6 | C5 | C7 | 165.7° | 156.3° |
| C6 | C2 | C3 | H1 | 116.2° | 119.3° |
| C2 | C6 | C5 | C4 | 44.4° | 38.0° |
| C6 | C2 | C3 | C4 | 9.0° | 0.0° |
| C6 | C2 | C3 | H2 | 128.7° | 119.3° |
| C6 | C2 | C3 | H3 | 110.6° | 119.3° |
| C2 | C6 | C5 | H14 | 70.2° | 80.5° |
| C2 | C6 | H17 | H18 | 122.9° | 122.6° |
| C6 | C2 | N | H19 | 94.9° | 23.7° |
| C6 | C5 | C7 | N3 | 34.6° | 99.9° |
| C6 | C5 | C7 | N1 | 145.6° | 79.8° |
| C6 | C5 | C7 | C4 | 114.7° | 113.3° |
| C6 | C5 | C7 | H14 | 123.8° | 123.4° |
| C5 | C6 | C2 | C3 | 33.5° | 23.6° |
| C6 | C5 | C4 | H14 | 114.6° | 118.5° |
| C6 | C5 | C4 | C3 | 38.5° | 38.0° |
| C5 | C6 | C2 | H1 | 150.0° | 142.9° |
| C6 | C5 | C4 | H15 | 80.7° | 156.7° |
| C6 | C5 | C4 | H16 | 157.6° | 80.8° |
| C5 | C6 | H17 | H18 | 122.9° | 122.7° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | N2 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C13 | 177.7° | 180.0° |
| C10 | C11 | N2 | C12 | 0.3° | 0.2° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C9 | C10 | C11 | N2 | 0.1° | 0.1° |
| C10 | C9 | C13 | C8 | 178.2° | 179.9° |
| C10 | C9 | C13 | C18 | 123.5° | 115.1° |
| C10 | C9 | C8 | C12 | 0.5° | 0.2° |
| C10 | C9 | C8 | N1 | 179.4° | 179.9° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| C11 | N2 | C12 | C8 | 0.2° | 0.4° |
| C11 | N2 | C12 | N3 | 179.6° | 179.9° |
| N2 | C11 | C10 | H4 | 179.9° | 180.0° |
| C13 | C9 | C8 | C12 | 177.7° | 179.9° |
| C13 | C9 | C8 | N1 | 2.4° | 0.1° |
| C9 | C13 | C18 | C17 | 178.1° | 179.7° |
| C9 | C13 | C18 | O1 | 2.2° | 0.1° |
| C13 | C9 | C10 | H4 | 2.2° | 0.0° |
| C9 | C13 | C14 | H6 | 1.7° | 0.1° |
| C18 | C13 | C9 | C8 | 58.3° | 65.0° |
| C13 | C18 | C17 | O1 | 179.7° | 179.7° |
| C13 | C18 | O1 | C19 | 170.5° | 180.0° |
| C18 | C13 | C14 | H6 | 179.5° | 179.7° |
| C13 | C18 | C17 | H11 | 179.8° | 179.7° |
| N2 | C12 | C8 | C9 | 0.2° | 0.3° |
| N2 | C12 | C8 | N3 | 179.8° | 179.8° |
| N2 | C12 | C8 | N1 | 179.8° | 179.8° |
| N2 | C12 | N3 | C7 | 179.7° | 179.6° |
| C12 | N2 | C11 | H5 | 179.7° | 179.8° |
| C9 | C8 | C12 | N1 | 179.9° | 179.8° |
| C9 | C8 | C12 | N3 | 180.0° | 179.9° |
| C9 | C8 | N1 | C7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 179.5° | 180.0° |
| C9 | C8 | N1 | H12 | 0.1° | 0.2° |
| C8 | C12 | N3 | C7 | 0.1° | 0.1° |
| C12 | C8 | N1 | C7 | 0.0° | 0.2° |
| C12 | C8 | N1 | H12 | 180.0° | 180.0° |
| N3 | C12 | C8 | N1 | 0.0° | 0.0° |
| C12 | N3 | C7 | N1 | 0.1° | 0.2° |
| C12 | N3 | C7 | C5 | 179.7° | 180.0° |
| C8 | N1 | C7 | N3 | 0.1° | 0.3° |
| C8 | N1 | C7 | H12 | 180.0° | 179.9° |
| C8 | N1 | C7 | C5 | 179.8° | 180.0° |
| N3 | C7 | N1 | C5 | 179.8° | 179.8° |
| N3 | C7 | C5 | C4 | 80.1° | 146.7° |
| N3 | C7 | N1 | H12 | 179.9° | 179.9° |
| N3 | C7 | C5 | H14 | 158.4° | 23.4° |
| N1 | C7 | C5 | C4 | 99.7° | 33.5° |
| N1 | C7 | C5 | H14 | 21.7° | 156.8° |
| C7 | C5 | C4 | H14 | 121.7° | 123.2° |
| C7 | C5 | C4 | C3 | 162.1° | 156.2° |
| C5 | C7 | N1 | H12 | 0.2° | 0.1° |
| C7 | C5 | C4 | H15 | 43.0° | 85.0° |
| C7 | C5 | C4 | H16 | 78.8° | 37.5° |
| C7 | C5 | C6 | H17 | 46.7° | 37.6° |
| C7 | C5 | C6 | H18 | 75.3° | 85.1° |
| C2 | C3 | C4 | C5 | 18.7° | 23.6° |
| C2 | C3 | C4 | H2 | 119.7° | 119.3° |
| C2 | C3 | C4 | H3 | 119.6° | 119.3° |
| C2 | C3 | H2 | H3 | 121.0° | 121.4° |
| C2 | C3 | C4 | H15 | 100.4° | 142.3° |
| C2 | C3 | C4 | H16 | 137.9° | 95.1° |
| C3 | C2 | C6 | H17 | 85.5° | 95.1° |
| C3 | C2 | C6 | H18 | 152.4° | 142.3° |
| C3 | C2 | N | H19 | 23.3° | 93.5° |
| C5 | C4 | C3 | H15 | 119.1° | 118.7° |
| C5 | C4 | C3 | H16 | 119.1° | 118.7° |
| C5 | C4 | C3 | H2 | 100.9° | 95.7° |
| C5 | C4 | C3 | H3 | 138.4° | 142.9° |
| C5 | C4 | H15 | H16 | 122.5° | 122.6° |
| C4 | C5 | C6 | H17 | 74.6° | 80.7° |
| C4 | C5 | C6 | H18 | 163.3° | 156.6° |
| C17 | C18 | O1 | C19 | 9.2° | 0.3° |
| C18 | O1 | C19 | H8 | 180.0° | 180.0° |
| C18 | O1 | C19 | H9 | 60.0° | 60.0° |
| C18 | O1 | C19 | H10 | 60.0° | 60.0° |
| O1 | C18 | C17 | H11 | 0.5° | 0.0° |
| C4 | C3 | C2 | H1 | 125.2° | 119.3° |
| C4 | C3 | H2 | H3 | 121.0° | 121.4° |
| C3 | C4 | C5 | H14 | 76.1° | 80.6° |
| C3 | C4 | H15 | H16 | 122.5° | 122.6° |
| O1 | C19 | H8 | H9 | 120.0° | 119.9° |
| O1 | C19 | H8 | H10 | 120.0° | 120.1° |
| O1 | C19 | H9 | H10 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 115.1° | 121.4° |
| H1 | C2 | C3 | H3 | 5.6° | 0.0° |
| H1 | C2 | C6 | H17 | 31.0° | 24.2° |
| H1 | C2 | C6 | H18 | 91.1° | 98.5° |
| H1 | C2 | N | H19 | 144.3° | 145.1° |
| H2 | C3 | C4 | H15 | 139.9° | 23.0° |
| H2 | C3 | C4 | H16 | 18.2° | 145.6° |
| H3 | C3 | C4 | H15 | 19.2° | 98.4° |
| H3 | C3 | C4 | H16 | 102.5° | 24.2° |
| H4 | C10 | C11 | H5 | 0.1° | 0.0° |
| H6 | C14 | C15 | H7 | 0.1° | 0.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H14 | C5 | C4 | H15 | 164.7° | 38.2° |
| H14 | C5 | C4 | H16 | 43.0° | 160.7° |
| H14 | C5 | C6 | H17 | 170.8° | 160.8° |
| H14 | C5 | C6 | H18 | 48.7° | 38.1° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
