UQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | N10 | sing | 1.42Å | 1.41Å | |
| O11 | C12 | doub | 1.21Å | 1.18Å | |
| N10 | C12 | sing | 1.35Å | 1.45Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C27 | doub | 1.33Å | 1.33Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| O01 | C04 | sing | 1.36Å | 1.40Å | |
| C02 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.46Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C08 | sing | 1.53Å | 1.55Å | |
| C13 | N16 | sing | 1.46Å | 1.47Å | |
| C27 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.55Å | |
| C07 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| N20 | C19 | sing | 1.46Å | 1.46Å | |
| N20 | S33 | sing | 1.66Å | 1.72Å | |
| S21 | C28 | sing | 1.76Å | 1.69Å | Aromatic |
| S21 | C31 | sing | 1.76Å | 1.68Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | N15 | sing | 1.29Å | 1.31Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| C18 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| O34 | S33 | doub | 1.42Å | 1.47Å | |
| C28 | C29 | doub | 1.35Å | 1.41Å | Aromatic |
| N15 | N14 | doub | 1.29Å | 1.31Å | Aromatic |
| S33 | C31 | sing | 1.76Å | 1.83Å | |
| S33 | O32 | doub | 1.42Å | 1.48Å | |
| C31 | C30 | doub | 1.34Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| O01 | H19 | sing | 0.97Å | 0.95Å | |
| O09 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | N10 | C12 | 119.7° | 120.0° |
| O09 | N10 | H17 | 120.2° | 120.0° |
| N10 | O09 | H20 | 109.5° | 114.0° |
| O11 | C12 | N10 | 117.0° | 120.0° |
| O11 | C12 | C13 | 122.3° | 120.0° |
| N10 | C12 | C13 | 120.7° | 120.0° |
| C12 | N10 | H17 | 120.2° | 120.0° |
| C24 | C23 | N22 | 120.8° | 120.9° |
| C23 | C24 | C25 | 117.8° | 119.4° |
| C23 | C24 | H3 | 121.1° | 120.3° |
| C24 | C23 | H13 | 119.6° | 119.6° |
| C23 | N22 | C27 | 123.7° | 121.6° |
| N22 | C23 | H13 | 119.6° | 119.5° |
| C12 | C13 | C08 | 116.3° | 109.5° |
| C12 | C13 | N16 | 108.9° | 109.5° |
| C12 | C13 | H1 | 105.2° | 109.5° |
| C24 | C25 | C26 | 120.0° | 118.6° |
| C25 | C24 | H3 | 121.1° | 120.3° |
| C24 | C25 | H14 | 120.0° | 120.7° |
| N22 | C27 | C26 | 118.6° | 120.5° |
| N22 | C27 | C28 | 118.2° | 119.8° |
| C02 | C03 | C04 | 120.8° | 120.0° |
| C03 | C02 | C07 | 119.8° | 120.1° |
| C03 | C02 | H5 | 120.1° | 120.0° |
| C02 | C03 | H6 | 119.6° | 120.0° |
| C03 | C04 | O01 | 119.6° | 120.1° |
| C03 | C04 | C05 | 120.1° | 119.9° |
| C04 | C03 | H6 | 119.6° | 120.0° |
| O01 | C04 | C05 | 120.4° | 120.0° |
| C04 | O01 | H19 | 109.5° | 114.0° |
| C02 | C07 | C08 | 119.1° | 120.0° |
| C02 | C07 | C06 | 119.1° | 120.1° |
| C07 | C02 | H5 | 120.1° | 119.9° |
| C04 | C05 | C06 | 119.4° | 120.0° |
| C04 | C05 | H7 | 120.3° | 120.0° |
| N16 | C17 | C18 | 105.9° | 106.2° |
| C17 | N16 | C13 | 131.5° | 125.9° |
| C17 | N16 | N15 | 107.8° | 108.3° |
| N16 | C17 | H2 | 127.1° | 126.8° |
| C17 | C18 | C19 | 132.8° | 126.8° |
| C17 | C18 | N14 | 105.2° | 106.5° |
| C18 | C17 | H2 | 127.1° | 126.9° |
| C25 | C26 | C27 | 119.0° | 119.0° |
| C25 | C26 | H4 | 120.5° | 120.5° |
| C26 | C25 | H14 | 120.0° | 120.7° |
| C08 | C13 | N16 | 114.2° | 109.5° |
| C13 | C08 | C07 | 114.2° | 109.5° |
| C08 | C13 | H1 | 105.2° | 109.4° |
| C13 | C08 | H9 | 108.3° | 109.4° |
| C13 | C08 | H10 | 108.3° | 109.5° |
| C13 | N16 | N15 | 120.7° | 125.8° |
| N16 | C13 | H1 | 106.1° | 109.5° |
| C26 | C27 | C28 | 123.2° | 119.7° |
| C27 | C26 | H4 | 120.5° | 120.5° |
| C27 | C28 | S21 | 124.2° | 125.2° |
| C27 | C28 | C29 | 131.6° | 125.3° |
| C08 | C07 | C06 | 121.8° | 119.9° |
| C07 | C08 | H9 | 108.3° | 109.4° |
| C07 | C08 | H10 | 108.3° | 109.5° |
| C07 | C06 | C05 | 120.9° | 120.1° |
| C07 | C06 | H8 | 119.6° | 119.9° |
| C19 | N20 | S33 | 122.9° | 120.0° |
| N20 | C19 | C18 | 119.0° | 109.5° |
| N20 | C19 | H11 | 107.0° | 109.5° |
| N20 | C19 | H12 | 107.0° | 109.5° |
| C19 | N20 | H18 | 106.0° | 120.0° |
| N20 | S33 | O34 | 110.1° | 106.4° |
| N20 | S33 | C31 | 105.1° | 107.2° |
| N20 | S33 | O32 | 113.1° | 106.4° |
| S33 | N20 | H18 | 106.0° | 120.0° |
| C28 | S21 | C31 | 101.9° | 91.0° |
| S21 | C28 | C29 | 104.2° | 109.5° |
| S21 | C31 | S33 | 123.8° | 125.1° |
| S21 | C31 | C30 | 104.6° | 109.8° |
| C06 | C05 | H7 | 120.3° | 120.0° |
| C05 | C06 | H8 | 119.5° | 120.0° |
| N16 | N15 | N14 | 112.0° | 110.2° |
| C19 | C18 | N14 | 122.0° | 126.8° |
| C18 | C19 | H11 | 107.0° | 109.5° |
| C18 | C19 | H12 | 107.0° | 109.5° |
| C18 | N14 | N15 | 109.2° | 108.9° |
| O34 | S33 | C31 | 111.3° | 106.4° |
| O34 | S33 | O32 | 101.2° | 123.1° |
| C28 | C29 | C30 | 114.6° | 114.8° |
| C28 | C29 | H15 | 122.7° | 122.6° |
| C31 | S33 | O32 | 116.2° | 106.4° |
| S33 | C31 | C30 | 131.6° | 125.1° |
| C31 | C30 | C29 | 114.6° | 115.0° |
| C31 | C30 | H16 | 122.7° | 122.4° |
| C30 | C29 | H15 | 122.7° | 122.6° |
| C29 | C30 | H16 | 122.7° | 122.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | N10 | C12 | O11 | 0.8° | 0.0° |
| O09 | N10 | C12 | H17 | 180.0° | 179.9° |
| O09 | N10 | C12 | C13 | 179.4° | 180.0° |
| O11 | C12 | N10 | C13 | 178.5° | 179.9° |
| O11 | C12 | C13 | C08 | 27.8° | 32.2° |
| O11 | C12 | C13 | N16 | 158.5° | 87.8° |
| O11 | C12 | C13 | H1 | 88.2° | 152.1° |
| O11 | C12 | N10 | H17 | 179.2° | 180.0° |
| N10 | C12 | C13 | C08 | 153.8° | 147.8° |
| N10 | C12 | C13 | N16 | 23.1° | 92.1° |
| N10 | C12 | C13 | H1 | 90.3° | 27.9° |
| C12 | N10 | O09 | H20 | 0.4° | 180.0° |
| C24 | C23 | N22 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | H3 | 180.0° | 179.7° |
| C24 | C23 | N22 | C27 | 0.7° | 0.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C23 | C24 | C25 | H14 | 179.9° | 179.7° |
| N22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | N22 | C27 | C26 | 1.0° | 0.2° |
| C23 | N22 | C27 | C28 | 179.8° | 179.8° |
| N22 | C23 | C24 | H3 | 179.7° | 179.7° |
| C12 | C13 | N16 | C17 | 78.6° | 35.0° |
| C12 | C13 | C08 | N16 | 128.2° | 120.0° |
| C12 | C13 | C08 | H1 | 116.0° | 120.0° |
| C12 | C13 | N16 | H1 | 112.8° | 120.0° |
| C12 | C13 | C08 | C07 | 56.3° | 174.4° |
| C12 | C13 | N16 | N15 | 100.2° | 145.0° |
| C12 | C13 | C08 | H9 | 177.0° | 65.6° |
| C12 | C13 | C08 | H10 | 64.4° | 54.4° |
| C13 | C12 | N10 | H17 | 0.7° | 0.1° |
| C24 | C25 | C26 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.5° |
| C24 | C25 | C26 | H4 | 179.6° | 180.0° |
| C25 | C24 | C23 | H13 | 179.7° | 180.0° |
| N22 | C27 | C26 | C25 | 0.8° | 0.5° |
| N22 | C27 | C26 | C28 | 178.7° | 180.0° |
| N22 | C27 | C28 | S21 | 6.5° | 179.7° |
| N22 | C27 | C28 | C29 | 172.4° | 0.0° |
| N22 | C27 | C26 | H4 | 179.2° | 180.0° |
| C27 | N22 | C23 | H13 | 179.2° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | O01 | 180.0° | 180.0° |
| C03 | C02 | C07 | H5 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C07 | C08 | 179.0° | 179.8° |
| C03 | C02 | C07 | C06 | 0.0° | 0.1° |
| C03 | C04 | O01 | C05 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.1° | 0.1° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | H5 | 179.9° | 179.7° |
| C03 | C04 | C05 | H7 | 179.9° | 180.0° |
| C03 | C04 | O01 | H19 | 180.0° | 90.0° |
| O01 | C04 | C05 | C06 | 179.9° | 180.0° |
| O01 | C04 | C03 | H6 | 0.0° | 0.0° |
| O01 | C04 | C05 | H7 | 0.2° | 0.0° |
| C02 | C07 | C08 | C13 | 139.3° | 95.3° |
| C02 | C07 | C08 | C06 | 179.0° | 179.7° |
| C02 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C02 | C03 | H6 | 179.9° | 179.9° |
| C02 | C07 | C06 | H8 | 179.9° | 180.0° |
| C02 | C07 | C08 | H9 | 100.0° | 24.7° |
| C02 | C07 | C08 | H10 | 18.6° | 144.7° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | H8 | 179.8° | 180.0° |
| C05 | C04 | O01 | H19 | 0.0° | 90.0° |
| N16 | C17 | C18 | H2 | 180.0° | 179.8° |
| C17 | N16 | C13 | C08 | 53.2° | 85.0° |
| C17 | N16 | C13 | N15 | 178.9° | 180.0° |
| N16 | C17 | C18 | C19 | 179.8° | 179.9° |
| N16 | C17 | C18 | N14 | 0.4° | 0.0° |
| C17 | N16 | N15 | N14 | 1.1° | 0.0° |
| C17 | N16 | C13 | H1 | 168.5° | 155.0° |
| C18 | C17 | N16 | C13 | 179.8° | 180.0° |
| C17 | C18 | C19 | N20 | 22.1° | 95.0° |
| C18 | C17 | N16 | N15 | 0.9° | 0.0° |
| C17 | C18 | C19 | N14 | 179.4° | 179.9° |
| C17 | C18 | N14 | N15 | 0.3° | 0.0° |
| C17 | C18 | C19 | H11 | 99.3° | 145.0° |
| C17 | C18 | C19 | H12 | 143.4° | 25.1° |
| C25 | C26 | C27 | H4 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 179.5° | 179.5° |
| C26 | C25 | C24 | H3 | 179.8° | 179.9° |
| C08 | C13 | N16 | H1 | 115.3° | 120.0° |
| C13 | C08 | C07 | H9 | 120.7° | 120.0° |
| C13 | C08 | C07 | H10 | 120.7° | 120.0° |
| C13 | C08 | C07 | C06 | 39.7° | 85.0° |
| C08 | C13 | N16 | N15 | 127.9° | 95.0° |
| C13 | C08 | H9 | H10 | 117.9° | 120.0° |
| N16 | C13 | C08 | C07 | 175.5° | 65.5° |
| C13 | N16 | N15 | N14 | 179.8° | 180.0° |
| C13 | N16 | C17 | H2 | 0.2° | 0.3° |
| N16 | C13 | C08 | H9 | 54.8° | 54.4° |
| N16 | C13 | C08 | H10 | 63.8° | 174.4° |
| C26 | C27 | C28 | S21 | 174.7° | 0.3° |
| C26 | C27 | C28 | C29 | 6.3° | 180.0° |
| C27 | C26 | C25 | H14 | 179.6° | 179.5° |
| C27 | C28 | S21 | C29 | 179.2° | 179.8° |
| C27 | C28 | S21 | C31 | 179.6° | 179.9° |
| C27 | C28 | C29 | C30 | 179.1° | 180.0° |
| C28 | C27 | C26 | H4 | 0.5° | 0.0° |
| C27 | C28 | C29 | H15 | 0.9° | 0.0° |
| C08 | C07 | C06 | C05 | 179.1° | 179.7° |
| C07 | C08 | C13 | H1 | 59.7° | 54.5° |
| C08 | C07 | C02 | H5 | 1.0° | 0.0° |
| C08 | C07 | C06 | H8 | 0.9° | 0.3° |
| C07 | C08 | H9 | H10 | 117.9° | 120.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C06 | C07 | C02 | H5 | 180.0° | 179.7° |
| C07 | C06 | C05 | H7 | 179.8° | 180.0° |
| C06 | C07 | C08 | H9 | 81.0° | 155.0° |
| C06 | C07 | C08 | H10 | 160.3° | 35.0° |
| C19 | N20 | S33 | H18 | 121.8° | 180.0° |
| N20 | C19 | C18 | H11 | 121.3° | 120.0° |
| N20 | C19 | C18 | H12 | 121.4° | 120.0° |
| N20 | C19 | C18 | N14 | 158.5° | 84.9° |
| C19 | N20 | S33 | O34 | 164.4° | 178.6° |
| C19 | N20 | S33 | C31 | 75.7° | 65.0° |
| C19 | N20 | S33 | O32 | 52.1° | 48.5° |
| N20 | C19 | H11 | H12 | 115.7° | 120.0° |
| N20 | S33 | C31 | S21 | 88.5° | 89.7° |
| S33 | N20 | C19 | C18 | 77.3° | 165.0° |
| N20 | S33 | O34 | C31 | 116.0° | 114.1° |
| N20 | S33 | O34 | O32 | 119.9° | 123.0° |
| N20 | S33 | C31 | O32 | 125.9° | 113.6° |
| N20 | S33 | C31 | C30 | 89.0° | 90.0° |
| S33 | N20 | C19 | H11 | 161.3° | 45.0° |
| S33 | N20 | C19 | H12 | 44.0° | 75.0° |
| C28 | S21 | C31 | S33 | 178.8° | 179.9° |
| C28 | S21 | C31 | C30 | 0.7° | 0.3° |
| S21 | C28 | C29 | C30 | 0.0° | 0.3° |
| S21 | C28 | C29 | H15 | 180.0° | 179.8° |
| S21 | C31 | S33 | O34 | 30.5° | 156.7° |
| C31 | S21 | C28 | C29 | 0.4° | 0.3° |
| S21 | C31 | S33 | C30 | 177.6° | 179.7° |
| S21 | C31 | S33 | O32 | 145.6° | 23.9° |
| S21 | C31 | C30 | C29 | 0.8° | 0.2° |
| S21 | C31 | C30 | H16 | 179.2° | 179.7° |
| N16 | N15 | N14 | C18 | 0.9° | 0.0° |
| N15 | N16 | C13 | H1 | 12.6° | 24.9° |
| N15 | N16 | C17 | H2 | 179.1° | 179.8° |
| C19 | C18 | N14 | N15 | 179.3° | 180.0° |
| C19 | C18 | C17 | H2 | 0.2° | 0.2° |
| C18 | C19 | H11 | H12 | 115.7° | 120.0° |
| C18 | C19 | N20 | H18 | 160.8° | 15.0° |
| N14 | C18 | C17 | H2 | 179.6° | 179.7° |
| N14 | C18 | C19 | H11 | 80.1° | 35.1° |
| N14 | C18 | C19 | H12 | 37.2° | 155.0° |
| O34 | S33 | C31 | O32 | 115.1° | 132.9° |
| O34 | S33 | C31 | C30 | 151.9° | 23.6° |
| O34 | S33 | N20 | H18 | 42.6° | 1.5° |
| C28 | C29 | C30 | C31 | 0.5° | 0.0° |
| C28 | C29 | C30 | H15 | 180.0° | 180.0° |
| C28 | C29 | C30 | H16 | 179.5° | 180.0° |
| S33 | C31 | C30 | C29 | 178.7° | 180.0° |
| S33 | C31 | C30 | H16 | 1.3° | 0.0° |
| C31 | S33 | N20 | H18 | 162.5° | 115.0° |
| O32 | S33 | C31 | C30 | 36.8° | 156.4° |
| O32 | S33 | N20 | H18 | 69.7° | 131.4° |
| C31 | C30 | C29 | H16 | 180.0° | 180.0° |
| C31 | C30 | C29 | H15 | 179.5° | 180.0° |
| H1 | C13 | C08 | H9 | 61.0° | 174.4° |
| H1 | C13 | C08 | H10 | 179.6° | 65.6° |
| H3 | C24 | C23 | H13 | 0.3° | 0.3° |
| H3 | C24 | C25 | H14 | 0.2° | 0.1° |
| H4 | C26 | C25 | H14 | 0.4° | 0.1° |
| H5 | C02 | C03 | H6 | 0.1° | 0.3° |
| H7 | C05 | C06 | H8 | 0.2° | 0.0° |
| H11 | C19 | N20 | H18 | 39.5° | 135.0° |
| H12 | C19 | N20 | H18 | 77.8° | 105.1° |
| H15 | C29 | C30 | H16 | 0.6° | 0.1° |
| H17 | N10 | O09 | H20 | 179.6° | 0.0° |
