UTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C02 | N01 | doub | 1.30Å | 1.31Å | Aromatic |
| C02 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| N01 | O01 | sing | 1.21Å | 1.42Å | Aromatic |
| O01 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.48Å | |
| C03 | C05 | doub | 1.37Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.48Å | |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | N51 | sing | 1.32Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.37Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C09 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | N02 | sing | 1.38Å | 1.40Å | |
| C10 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| N02 | C11 | sing | 1.40Å | 1.44Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C1 | sing | 1.47Å | 1.49Å | |
| C22 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C23 | sing | 1.34Å | 1.36Å | Aromatic |
| C23 | N51 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | O02 | sing | 1.35Å | 1.30Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O02 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N01 | 119.3° | 126.9° |
| C01 | C02 | C05 | 129.9° | 126.9° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| N01 | C02 | C05 | 110.8° | 106.2° |
| C02 | N01 | O01 | 106.2° | 112.0° |
| C02 | C05 | C03 | 105.4° | 103.6° |
| C02 | C05 | C06 | 126.5° | 128.2° |
| N01 | O01 | C03 | 108.1° | 111.9° |
| O01 | C03 | C04 | 116.3° | 126.8° |
| O01 | C03 | C05 | 109.6° | 106.2° |
| C04 | C03 | C05 | 134.1° | 126.9° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.4° |
| C03 | C04 | H043 | 109.4° | 109.5° |
| C03 | C05 | C06 | 128.2° | 128.2° |
| C05 | C06 | C07 | 120.6° | 119.2° |
| C05 | C06 | N51 | 115.0° | 119.3° |
| C07 | C06 | N51 | 124.4° | 121.5° |
| C06 | C07 | C08 | 118.9° | 119.6° |
| C06 | C07 | H07 | 120.5° | 120.2° |
| C06 | N51 | C23 | 116.8° | 121.4° |
| C07 | C08 | C09 | 120.2° | 118.3° |
| C08 | C07 | H07 | 120.6° | 120.2° |
| C07 | C08 | H08 | 119.9° | 120.8° |
| C08 | C09 | C10 | 123.3° | 121.2° |
| C08 | C09 | C23 | 116.9° | 119.5° |
| C09 | C08 | H08 | 119.9° | 120.9° |
| C10 | C09 | C23 | 119.8° | 119.3° |
| C09 | C10 | N02 | 124.8° | 121.1° |
| C09 | C10 | C21 | 114.8° | 117.8° |
| C09 | C23 | N1 | 122.8° | 120.0° |
| C09 | C23 | N51 | 122.8° | 119.6° |
| N02 | C10 | C21 | 120.3° | 121.1° |
| C10 | N02 | C11 | 128.5° | 119.9° |
| C10 | N02 | H02 | 115.7° | 120.0° |
| C10 | C21 | C22 | 119.8° | 119.1° |
| C10 | C21 | C1 | 123.3° | 120.4° |
| N02 | C11 | C12 | 117.6° | 120.1° |
| N02 | C11 | C16 | 123.4° | 120.1° |
| C11 | N02 | H02 | 115.8° | 120.0° |
| C12 | C11 | C16 | 119.0° | 119.8° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C11 | C16 | C15 | 118.2° | 119.9° |
| C11 | C16 | C17 | 123.5° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | H13 | 119.7° | 119.9° |
| C13 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | C16 | 121.2° | 120.1° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | C17 | 118.3° | 120.1° |
| C16 | C15 | H15 | 119.4° | 119.9° |
| C16 | C17 | C18 | 111.5° | 109.5° |
| C16 | C17 | C19 | 114.1° | 109.5° |
| C16 | C17 | C20 | 110.2° | 109.5° |
| C18 | C17 | C19 | 105.9° | 109.5° |
| C18 | C17 | C20 | 106.6° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C19 | C17 | C20 | 108.2° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.4° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| C17 | C20 | H201 | 109.5° | 109.5° |
| C17 | C20 | H202 | 109.5° | 109.4° |
| C17 | C20 | H203 | 109.5° | 109.5° |
| C22 | C21 | C1 | 116.8° | 120.5° |
| C21 | C22 | N1 | 126.1° | 121.7° |
| C21 | C22 | H22 | 117.0° | 119.1° |
| C21 | C1 | O02 | 114.5° | 120.0° |
| C21 | C1 | O1 | 121.8° | 120.0° |
| C22 | N1 | C23 | 116.6° | 122.1° |
| N1 | C22 | H22 | 116.9° | 119.2° |
| N1 | C23 | N51 | 114.3° | 120.4° |
| O02 | C1 | O1 | 123.5° | 120.0° |
| C1 | O02 | HA | 109.5° | 116.9° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H042 | C04 | H043 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N01 | C05 | 179.5° | 179.7° |
| C01 | C02 | N01 | O01 | 179.9° | 180.0° |
| C01 | C02 | C05 | C03 | 179.8° | 179.9° |
| C01 | C02 | C05 | C06 | 0.5° | 0.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | N01 | O01 | C03 | 0.3° | 0.0° |
| N01 | C02 | C05 | C03 | 0.4° | 0.4° |
| N01 | C02 | C05 | C06 | 178.9° | 179.7° |
| N01 | C02 | C01 | H011 | 0.0° | 90.0° |
| N01 | C02 | C01 | H012 | 120.0° | 150.0° |
| N01 | C02 | C01 | H013 | 120.0° | 29.9° |
| C05 | C02 | N01 | O01 | 0.4° | 0.3° |
| C02 | C05 | C03 | O01 | 0.2° | 0.4° |
| C02 | C05 | C03 | C04 | 179.7° | 179.8° |
| C02 | C05 | C03 | C06 | 179.3° | 179.8° |
| C02 | C05 | C06 | C07 | 128.4° | 180.0° |
| C02 | C05 | C06 | N51 | 50.6° | 0.3° |
| C05 | C02 | C01 | H011 | 179.4° | 90.3° |
| C05 | C02 | C01 | H012 | 59.4° | 29.6° |
| C05 | C02 | C01 | H013 | 60.6° | 149.7° |
| N01 | O01 | C03 | C04 | 179.9° | 180.0° |
| N01 | O01 | C03 | C05 | 0.0° | 0.2° |
| O01 | C03 | C04 | C05 | 179.9° | 179.7° |
| O01 | C03 | C05 | C06 | 179.1° | 179.8° |
| O01 | C03 | C04 | H041 | 0.0° | 0.1° |
| O01 | C03 | C04 | H042 | 120.0° | 120.0° |
| O01 | C03 | C04 | H043 | 120.0° | 120.0° |
| C04 | C03 | C05 | C06 | 1.1° | 0.0° |
| C03 | C04 | H041 | H042 | 120.0° | 120.0° |
| C03 | C04 | H041 | H043 | 120.0° | 120.0° |
| C03 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C05 | C06 | C07 | 50.7° | 0.1° |
| C03 | C05 | C06 | N51 | 130.3° | 179.9° |
| C05 | C03 | C04 | H041 | 179.8° | 179.7° |
| C05 | C03 | C04 | H042 | 59.8° | 59.7° |
| C05 | C03 | C04 | H043 | 60.2° | 60.3° |
| C05 | C06 | C07 | N51 | 178.9° | 179.7° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | N51 | C23 | 179.8° | 179.8° |
| C05 | C06 | C07 | H07 | 0.3° | 0.1° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C06 | N51 | C23 | 0.8° | 0.5° |
| C06 | C07 | C08 | H08 | 179.6° | 180.0° |
| N51 | C06 | C07 | C08 | 0.7° | 0.3° |
| C06 | N51 | C23 | C09 | 0.6° | 0.5° |
| C06 | N51 | C23 | N1 | 179.9° | 179.7° |
| N51 | C06 | C07 | H07 | 179.3° | 179.8° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.5° | 180.0° |
| C07 | C08 | C09 | C23 | 0.3° | 0.0° |
| C08 | C09 | C10 | C23 | 179.1° | 180.0° |
| C08 | C09 | C10 | N02 | 3.1° | 0.0° |
| C08 | C09 | C10 | C21 | 179.7° | 180.0° |
| C08 | C09 | C23 | N1 | 179.9° | 180.0° |
| C08 | C09 | C23 | N51 | 0.4° | 0.2° |
| C09 | C08 | C07 | H07 | 179.5° | 180.0° |
| C09 | C10 | N02 | C21 | 176.4° | 180.0° |
| C09 | C10 | N02 | C11 | 26.2° | 23.3° |
| C09 | C10 | C21 | C22 | 1.6° | 0.0° |
| C09 | C10 | C21 | C1 | 178.5° | 179.9° |
| C10 | C09 | C23 | N1 | 0.9° | 0.1° |
| C10 | C09 | C23 | N51 | 179.6° | 179.8° |
| C10 | C09 | C08 | H08 | 0.5° | 0.0° |
| C09 | C10 | N02 | H02 | 153.8° | 156.7° |
| C23 | C09 | C10 | N02 | 177.8° | 180.0° |
| C23 | C09 | C10 | C21 | 1.2° | 0.0° |
| C09 | C23 | N1 | C22 | 1.1° | 0.0° |
| C09 | C23 | N1 | N51 | 179.5° | 179.8° |
| C23 | C09 | C08 | H08 | 179.7° | 179.9° |
| C10 | N02 | C11 | H02 | 180.0° | 180.0° |
| C10 | N02 | C11 | C12 | 74.3° | 106.1° |
| C10 | N02 | C11 | C16 | 106.0° | 73.7° |
| N02 | C10 | C21 | C22 | 178.4° | 180.0° |
| N02 | C10 | C21 | C1 | 4.7° | 0.1° |
| C21 | C10 | N02 | C11 | 157.3° | 156.7° |
| C10 | C21 | C22 | C1 | 177.1° | 179.9° |
| C10 | C21 | C22 | N1 | 2.0° | 0.1° |
| C10 | C21 | C1 | O02 | 0.8° | 174.9° |
| C10 | C21 | C1 | O1 | 176.2° | 5.1° |
| C21 | C10 | N02 | H02 | 22.7° | 23.3° |
| C10 | C21 | C22 | H22 | 178.0° | 180.0° |
| N02 | C11 | C12 | C16 | 179.7° | 179.8° |
| N02 | C11 | C12 | C13 | 179.7° | 180.0° |
| N02 | C11 | C16 | C15 | 179.4° | 179.7° |
| N02 | C11 | C16 | C17 | 0.6° | 0.1° |
| N02 | C11 | C12 | H12 | 0.2° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.4° |
| C12 | C11 | C16 | C17 | 179.1° | 179.8° |
| C12 | C11 | N02 | H02 | 105.7° | 73.9° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.0° | 0.2° |
| C11 | C16 | C15 | C14 | 0.6° | 0.5° |
| C11 | C16 | C15 | C17 | 178.8° | 179.8° |
| C11 | C16 | C17 | C18 | 163.6° | 170.6° |
| C11 | C16 | C17 | C19 | 43.6° | 69.3° |
| C11 | C16 | C17 | C20 | 78.3° | 50.6° |
| C16 | C11 | N02 | H02 | 74.0° | 106.3° |
| C16 | C11 | C12 | H12 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 179.4° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.4° | 179.7° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 17.7° | 9.1° |
| C15 | C16 | C17 | C19 | 137.6° | 110.9° |
| C15 | C16 | C17 | C20 | 100.5° | 129.1° |
| C16 | C15 | C14 | H14 | 179.5° | 179.8° |
| C16 | C17 | C18 | C19 | 124.6° | 120.0° |
| C16 | C17 | C18 | C20 | 120.3° | 120.0° |
| C16 | C17 | C19 | C20 | 123.0° | 120.0° |
| C17 | C16 | C15 | H15 | 0.6° | 0.0° |
| C16 | C17 | C18 | H181 | 180.0° | 60.0° |
| C16 | C17 | C18 | H182 | 60.0° | 180.0° |
| C16 | C17 | C18 | H183 | 60.0° | 60.0° |
| C16 | C17 | C19 | H191 | 180.0° | 92.5° |
| C16 | C17 | C19 | H192 | 60.0° | 147.5° |
| C16 | C17 | C19 | H193 | 60.0° | 27.5° |
| C16 | C17 | C20 | H201 | 180.0° | 56.8° |
| C16 | C17 | C20 | H202 | 60.0° | 176.8° |
| C16 | C17 | C20 | H203 | 60.0° | 63.2° |
| C18 | C17 | C19 | C20 | 113.9° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | C19 | H191 | 57.0° | 147.5° |
| C18 | C17 | C19 | H192 | 177.0° | 27.5° |
| C18 | C17 | C19 | H193 | 63.0° | 92.5° |
| C18 | C17 | C20 | H201 | 58.8° | 63.1° |
| C18 | C17 | C20 | H202 | 61.1° | 56.9° |
| C18 | C17 | C20 | H203 | 178.8° | 176.8° |
| C19 | C17 | C18 | H181 | 55.4° | 60.0° |
| C19 | C17 | C18 | H182 | 64.6° | 60.0° |
| C19 | C17 | C18 | H183 | 175.4° | 180.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 119.9° |
| C19 | C17 | C20 | H201 | 54.7° | 176.8° |
| C19 | C17 | C20 | H202 | 174.7° | 63.2° |
| C19 | C17 | C20 | H203 | 65.3° | 56.8° |
| C20 | C17 | C18 | H181 | 59.7° | 180.0° |
| C20 | C17 | C18 | H182 | 179.7° | 60.0° |
| C20 | C17 | C18 | H183 | 60.4° | 60.0° |
| C20 | C17 | C19 | H191 | 56.9° | 27.5° |
| C20 | C17 | C19 | H192 | 63.0° | 92.5° |
| C20 | C17 | C19 | H193 | 177.0° | 147.5° |
| C17 | C20 | H201 | H202 | 120.0° | 120.0° |
| C17 | C20 | H201 | H203 | 120.0° | 120.0° |
| C17 | C20 | H202 | H203 | 120.0° | 120.0° |
| C21 | C22 | N1 | H22 | 180.0° | 180.0° |
| C21 | C22 | N1 | C23 | 1.6° | 0.0° |
| C22 | C21 | C1 | O02 | 176.1° | 5.2° |
| C22 | C21 | C1 | O1 | 0.7° | 174.8° |
| C1 | C21 | C22 | N1 | 179.0° | 180.0° |
| C21 | C1 | O02 | O1 | 175.3° | 180.0° |
| C1 | C21 | C22 | H22 | 0.9° | 0.0° |
| C21 | C1 | O02 | HA | 175.3° | 180.0° |
| C22 | N1 | C23 | N51 | 179.4° | 179.8° |
| C23 | N1 | C22 | H22 | 178.4° | 180.0° |
| O1 | C1 | O02 | HA | 0.0° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | H042 | H043 | 120.0° | 120.0° |
| H07 | C07 | C08 | H08 | 0.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
