G3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N09 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.40Å | |
| C05 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| F01 | C02 | sing | 1.40Å | 1.36Å | |
| N09 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | O04 | sing | 1.43Å | 1.40Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| O11 | C12 | sing | 1.36Å | 1.40Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| O25 | C24 | doub | 1.22Å | 1.18Å | |
| C26 | C24 | sing | 1.41Å | 1.37Å | |
| C26 | C19 | doub | 1.37Å | 1.38Å | |
| C15 | C19 | sing | 1.48Å | 1.39Å | |
| C24 | N23 | sing | 1.35Å | 1.31Å | |
| C19 | N20 | sing | 1.38Å | 1.34Å | |
| N23 | C21 | sing | 1.35Å | 1.33Å | |
| N20 | C21 | sing | 1.35Å | 1.34Å | |
| N20 | C28 | sing | 1.46Å | 1.46Å | |
| C21 | O22 | doub | 1.22Å | 1.18Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 119.6° | 119.4° |
| C07 | C06 | C05 | 118.3° | 118.4° |
| C07 | C06 | H7 | 120.8° | 120.8° |
| C06 | C07 | H8 | 120.2° | 120.3° |
| C07 | C08 | N09 | 120.3° | 120.9° |
| C08 | C07 | H8 | 120.2° | 120.3° |
| C07 | C08 | H9 | 119.9° | 119.5° |
| C06 | C05 | O04 | 120.3° | 120.5° |
| C06 | C05 | C10 | 119.4° | 119.1° |
| C05 | C06 | H7 | 120.9° | 120.8° |
| C08 | N09 | C10 | 121.9° | 121.7° |
| N09 | C08 | H9 | 119.8° | 119.6° |
| O04 | C05 | C10 | 120.3° | 120.5° |
| C05 | O04 | C02 | 113.7° | 117.0° |
| C05 | C10 | N09 | 120.5° | 120.5° |
| C05 | C10 | O11 | 118.8° | 119.7° |
| F01 | C02 | O04 | 110.2° | 109.4° |
| F01 | C02 | F03 | 108.2° | 109.5° |
| F01 | C02 | H6 | 109.5° | 109.5° |
| N09 | C10 | O11 | 120.6° | 119.7° |
| O04 | C02 | F03 | 110.4° | 109.5° |
| O04 | C02 | H6 | 109.0° | 109.5° |
| F03 | C02 | H6 | 109.6° | 109.5° |
| C10 | O11 | C12 | 111.5° | 118.0° |
| O11 | C12 | C13 | 119.9° | 119.9° |
| O11 | C12 | C17 | 120.1° | 119.9° |
| C27 | C26 | C24 | 120.1° | 120.5° |
| C27 | C26 | C19 | 121.4° | 120.5° |
| C26 | C27 | H14 | 109.5° | 109.5° |
| C26 | C27 | H15 | 109.5° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.5° |
| C13 | C12 | C17 | 120.0° | 120.2° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H1 | 120.0° | 119.9° |
| C12 | C17 | C16 | 119.9° | 120.0° |
| C12 | C17 | H2 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C14 | C13 | H1 | 119.9° | 120.0° |
| C13 | C14 | H10 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | C18 | 119.7° | 120.0° |
| C16 | C17 | H2 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C14 | C15 | C19 | 120.3° | 120.1° |
| C15 | C14 | H10 | 120.0° | 120.1° |
| C15 | C16 | C18 | 120.1° | 120.1° |
| C16 | C15 | C19 | 119.9° | 120.1° |
| C16 | C18 | H11 | 109.5° | 109.4° |
| C16 | C18 | H12 | 109.5° | 109.5° |
| C16 | C18 | H13 | 109.5° | 109.5° |
| O25 | C24 | C26 | 119.7° | 120.2° |
| O25 | C24 | N23 | 119.9° | 120.2° |
| C24 | C26 | C19 | 118.6° | 119.0° |
| C26 | C24 | N23 | 120.4° | 119.6° |
| C26 | C19 | C15 | 120.7° | 120.3° |
| C26 | C19 | N20 | 118.7° | 119.3° |
| C15 | C19 | N20 | 120.6° | 120.3° |
| C24 | N23 | C21 | 120.9° | 120.6° |
| C24 | N23 | H17 | 119.5° | 119.7° |
| C19 | N20 | C21 | 121.1° | 120.4° |
| C19 | N20 | C28 | 120.9° | 119.8° |
| N23 | C21 | N20 | 120.3° | 121.1° |
| N23 | C21 | O22 | 120.0° | 119.4° |
| C21 | N23 | H17 | 119.6° | 119.8° |
| C21 | N20 | C28 | 118.0° | 119.8° |
| N20 | C21 | O22 | 119.7° | 119.5° |
| N20 | C28 | H3 | 109.5° | 109.5° |
| N20 | C28 | H4 | 109.5° | 109.5° |
| N20 | C28 | H5 | 109.5° | 109.5° |
| H3 | C28 | H4 | 109.5° | 109.4° |
| H3 | C28 | H5 | 109.5° | 109.4° |
| H4 | C28 | H5 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H14 | C27 | H15 | 109.5° | 109.4° |
| H14 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | N09 | 0.4° | 0.3° |
| C07 | C06 | C05 | O04 | 179.9° | 180.0° |
| C07 | C06 | C05 | C10 | 0.2° | 0.1° |
| C06 | C07 | C08 | H9 | 179.6° | 179.9° |
| C08 | C07 | C06 | C05 | 0.4° | 0.0° |
| C07 | C08 | N09 | H9 | 180.0° | 179.8° |
| C07 | C08 | N09 | C10 | 0.3° | 0.5° |
| C08 | C07 | C06 | H7 | 179.6° | 180.0° |
| C06 | C05 | O04 | C10 | 179.9° | 180.0° |
| C06 | C05 | C10 | N09 | 0.1° | 0.3° |
| C06 | C05 | O04 | C02 | 64.6° | 0.0° |
| C06 | C05 | C10 | O11 | 180.0° | 180.0° |
| C05 | C06 | C07 | H8 | 179.6° | 180.0° |
| C08 | N09 | C10 | C05 | 0.2° | 0.6° |
| C08 | N09 | C10 | O11 | 180.0° | 179.7° |
| N09 | C08 | C07 | H8 | 179.5° | 179.8° |
| C05 | O04 | C02 | F01 | 128.2° | 60.0° |
| O04 | C05 | C10 | N09 | 180.0° | 179.7° |
| C05 | O04 | C02 | F03 | 112.4° | 60.0° |
| O04 | C05 | C10 | O11 | 0.1° | 0.0° |
| C05 | O04 | C02 | H6 | 8.0° | 180.0° |
| O04 | C05 | C06 | H7 | 0.1° | 0.1° |
| C05 | C10 | N09 | O11 | 179.9° | 179.7° |
| C10 | C05 | O04 | C02 | 115.5° | 180.0° |
| C05 | C10 | O11 | C12 | 179.1° | 175.1° |
| C10 | C05 | C06 | H7 | 179.8° | 180.0° |
| F01 | C02 | O04 | F03 | 119.4° | 120.0° |
| F01 | C02 | O04 | H6 | 120.2° | 120.0° |
| F01 | C02 | F03 | H6 | 119.3° | 120.0° |
| N09 | C10 | O11 | C12 | 0.7° | 5.2° |
| C10 | N09 | C08 | H9 | 179.7° | 179.7° |
| O04 | C02 | F03 | H6 | 120.1° | 120.0° |
| C10 | O11 | C12 | C13 | 91.5° | 75.9° |
| C10 | O11 | C12 | C17 | 89.1° | 104.0° |
| O11 | C12 | C13 | C17 | 179.4° | 180.0° |
| O11 | C12 | C13 | C14 | 179.9° | 180.0° |
| O11 | C12 | C17 | C16 | 179.7° | 179.5° |
| O11 | C12 | C13 | H1 | 0.1° | 0.3° |
| O11 | C12 | C17 | H2 | 0.3° | 0.3° |
| C27 | C26 | C24 | O25 | 0.1° | 0.0° |
| C27 | C26 | C24 | C19 | 179.9° | 179.8° |
| C27 | C26 | C19 | C15 | 0.0° | 0.2° |
| C27 | C26 | C24 | N23 | 179.9° | 180.0° |
| C27 | C26 | C19 | N20 | 179.9° | 180.0° |
| C26 | C27 | H14 | H15 | 120.0° | 120.0° |
| C26 | C27 | H14 | H16 | 120.0° | 120.0° |
| C26 | C27 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C17 | H2 | 179.7° | 179.8° |
| C12 | C13 | C14 | H10 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C17 | C16 | H2 | 180.0° | 179.2° |
| C12 | C17 | C16 | C15 | 0.1° | 0.7° |
| C12 | C17 | C16 | C18 | 179.7° | 179.2° |
| C17 | C12 | C13 | H1 | 179.5° | 179.7° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | C19 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.4° |
| C17 | C16 | C15 | C18 | 179.9° | 180.0° |
| C17 | C16 | C15 | C19 | 179.8° | 179.5° |
| C17 | C16 | C18 | H11 | 89.9° | 87.5° |
| C17 | C16 | C18 | H12 | 150.1° | 152.5° |
| C17 | C16 | C18 | H13 | 30.1° | 32.5° |
| C14 | C15 | C16 | C19 | 179.9° | 179.9° |
| C14 | C15 | C16 | C18 | 179.8° | 179.5° |
| C14 | C15 | C19 | C26 | 93.9° | 113.2° |
| C14 | C15 | C19 | N20 | 86.2° | 66.6° |
| C15 | C14 | C13 | H1 | 179.6° | 180.0° |
| C16 | C15 | C19 | C26 | 86.2° | 66.9° |
| C16 | C15 | C19 | N20 | 93.6° | 113.3° |
| C15 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H10 | 179.8° | 180.0° |
| C15 | C16 | C18 | H11 | 89.9° | 92.5° |
| C15 | C16 | C18 | H12 | 30.1° | 27.4° |
| C15 | C16 | C18 | H13 | 150.0° | 147.4° |
| C18 | C16 | C15 | C19 | 0.4° | 0.6° |
| C18 | C16 | C17 | H2 | 0.3° | 0.0° |
| C16 | C18 | H11 | H12 | 120.0° | 120.0° |
| C16 | C18 | H11 | H13 | 120.0° | 120.0° |
| C16 | C18 | H12 | H13 | 120.0° | 120.0° |
| O25 | C24 | C26 | N23 | 179.9° | 179.9° |
| O25 | C24 | C26 | C19 | 180.0° | 179.8° |
| O25 | C24 | N23 | C21 | 180.0° | 180.0° |
| O25 | C24 | N23 | H17 | 0.0° | 0.0° |
| C24 | C26 | C19 | C15 | 179.8° | 180.0° |
| C24 | C26 | C19 | N20 | 0.0° | 0.2° |
| C26 | C24 | N23 | C21 | 0.0° | 0.1° |
| C24 | C26 | C27 | H14 | 180.0° | 5.7° |
| C24 | C26 | C27 | H15 | 60.0° | 125.7° |
| C24 | C26 | C27 | H16 | 60.0° | 114.3° |
| C26 | C24 | N23 | H17 | 180.0° | 180.0° |
| C26 | C19 | C15 | N20 | 179.9° | 179.7° |
| C19 | C26 | C24 | N23 | 0.1° | 0.2° |
| C26 | C19 | N20 | C21 | 0.0° | 0.1° |
| C26 | C19 | N20 | C28 | 180.0° | 180.0° |
| C19 | C26 | C27 | H14 | 0.1° | 174.5° |
| C19 | C26 | C27 | H15 | 120.1° | 54.5° |
| C19 | C26 | C27 | H16 | 119.9° | 65.5° |
| C15 | C19 | N20 | C21 | 179.9° | 179.8° |
| C15 | C19 | N20 | C28 | 0.1° | 0.3° |
| C19 | C15 | C14 | H10 | 0.4° | 0.1° |
| C24 | N23 | C21 | H17 | 180.0° | 179.9° |
| C24 | N23 | C21 | N20 | 0.0° | 0.3° |
| C24 | N23 | C21 | O22 | 180.0° | 180.0° |
| C19 | N20 | C21 | N23 | 0.1° | 0.2° |
| C19 | N20 | C21 | C28 | 180.0° | 179.9° |
| C19 | N20 | C21 | O22 | 180.0° | 179.9° |
| C19 | N20 | C28 | H3 | 180.0° | 84.9° |
| C19 | N20 | C28 | H4 | 60.0° | 155.1° |
| C19 | N20 | C28 | H5 | 60.0° | 35.1° |
| N23 | C21 | N20 | O22 | 179.9° | 179.7° |
| N23 | C21 | N20 | C28 | 180.0° | 179.7° |
| C21 | N20 | C28 | H3 | 0.1° | 95.2° |
| C21 | N20 | C28 | H4 | 120.0° | 24.8° |
| C21 | N20 | C28 | H5 | 120.1° | 144.8° |
| N20 | C21 | N23 | H17 | 180.0° | 179.8° |
| C28 | N20 | C21 | O22 | 0.0° | 0.0° |
| N20 | C28 | H3 | H4 | 120.0° | 120.0° |
| N20 | C28 | H3 | H5 | 120.0° | 120.0° |
| N20 | C28 | H4 | H5 | 120.0° | 120.0° |
| O22 | C21 | N23 | H17 | 0.0° | 0.0° |
| H1 | C13 | C14 | H10 | 0.4° | 0.0° |
| H3 | C28 | H4 | H5 | 120.0° | 119.9° |
| H7 | C06 | C07 | H8 | 0.4° | 0.1° |
| H8 | C07 | C08 | H9 | 0.5° | 0.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C27 | H15 | H16 | 120.0° | 120.0° |
