UEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| S19 | C18 | doub | 1.71Å | 1.67Å | |
| N17 | C18 | sing | 1.35Å | 1.44Å | |
| N17 | C28 | sing | 1.39Å | 1.42Å | |
| C18 | N20 | sing | 1.34Å | 1.41Å | |
| C27 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C26 | doub | 1.35Å | 1.38Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.40Å | |
| C26 | N24 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | C21 | sing | 1.41Å | 1.43Å | |
| C23 | N24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | H17 | sing | 0.97Å | 1.00Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.6° | 120.1° |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C8 | C7 | H2 | 119.7° | 120.0° |
| C7 | C8 | H3 | 120.4° | 120.0° |
| C7 | C6 | C5 | 119.9° | 119.9° |
| C6 | C7 | H2 | 119.7° | 120.0° |
| C7 | C6 | H16 | 120.1° | 120.0° |
| C8 | C9 | C4 | 120.6° | 120.0° |
| C9 | C8 | H3 | 120.4° | 120.0° |
| C8 | C9 | H4 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H15 | 120.0° | 120.0° |
| C5 | C6 | H16 | 120.1° | 120.0° |
| C9 | C4 | C5 | 119.7° | 120.0° |
| C9 | C4 | C2 | 120.8° | 120.0° |
| C4 | C9 | H4 | 119.7° | 120.0° |
| C5 | C4 | C2 | 119.4° | 120.0° |
| C4 | C5 | H15 | 120.0° | 120.0° |
| C4 | C2 | N1 | 111.6° | 109.5° |
| C4 | C2 | C10 | 115.3° | 109.5° |
| C4 | C2 | H1 | 106.1° | 109.5° |
| N1 | C2 | C10 | 110.5° | 109.4° |
| N1 | C2 | H1 | 106.6° | 109.5° |
| C2 | N1 | H12 | 109.5° | 111.0° |
| C2 | N1 | H13 | 109.5° | 111.0° |
| C2 | C10 | C11 | 119.6° | 120.0° |
| C2 | C10 | C15 | 121.7° | 120.0° |
| C10 | C2 | H1 | 106.0° | 109.4° |
| C11 | C10 | C15 | 118.7° | 120.0° |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C10 | C11 | H5 | 119.1° | 120.0° |
| C10 | C15 | C16 | 120.7° | 120.0° |
| C10 | C15 | C14 | 119.2° | 120.0° |
| C15 | C16 | N17 | 114.9° | 109.5° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | H9 | 108.1° | 109.5° |
| C15 | C16 | H10 | 108.1° | 109.5° |
| C16 | N17 | C18 | 122.2° | 119.9° |
| C16 | N17 | C28 | 120.0° | 120.0° |
| N17 | C16 | H9 | 108.1° | 109.4° |
| N17 | C16 | H10 | 108.1° | 109.4° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H5 | 119.2° | 120.0° |
| C11 | C12 | H6 | 120.1° | 120.0° |
| C15 | C14 | C13 | 121.8° | 120.0° |
| C15 | C14 | H8 | 119.1° | 120.0° |
| S19 | C18 | N17 | 125.0° | 119.3° |
| S19 | C18 | N20 | 119.4° | 119.2° |
| C18 | N17 | C28 | 117.8° | 120.0° |
| N17 | C18 | N20 | 115.6° | 121.5° |
| N17 | C28 | C27 | 131.0° | 133.9° |
| N17 | C28 | C23 | 121.7° | 119.1° |
| C18 | N20 | C21 | 129.9° | 121.1° |
| C18 | N20 | H17 | 115.1° | 119.4° |
| C28 | C27 | C26 | 107.3° | 107.8° |
| C27 | C28 | C23 | 107.3° | 107.0° |
| C28 | C27 | H11 | 126.3° | 126.1° |
| C27 | C26 | N24 | 107.8° | 109.2° |
| C26 | C27 | H11 | 126.4° | 126.0° |
| C27 | C26 | H19 | 126.2° | 125.4° |
| C28 | C23 | C21 | 124.4° | 118.8° |
| C28 | C23 | N24 | 107.9° | 107.4° |
| C12 | C13 | C14 | 118.9° | 120.0° |
| C13 | C12 | H6 | 120.1° | 120.0° |
| C12 | C13 | H7 | 120.5° | 120.0° |
| C14 | C13 | H7 | 120.6° | 120.0° |
| C13 | C14 | H8 | 119.1° | 120.0° |
| N20 | C21 | C23 | 110.6° | 119.3° |
| N20 | C21 | O22 | 123.9° | 120.3° |
| C21 | N20 | H17 | 115.0° | 119.5° |
| C26 | N24 | C23 | 109.8° | 108.6° |
| C26 | N24 | H18 | 125.1° | 125.7° |
| N24 | C26 | H19 | 126.1° | 125.4° |
| C21 | C23 | N24 | 127.7° | 133.8° |
| C23 | C21 | O22 | 125.5° | 120.4° |
| C23 | N24 | H18 | 125.1° | 125.7° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H12 | N1 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.0° |
| C7 | C8 | C9 | H4 | 179.8° | 180.0° |
| C8 | C7 | C6 | H16 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C5 | H16 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C7 | C6 | C5 | H15 | 179.5° | 180.0° |
| C8 | C9 | C4 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.2° | 0.1° |
| C8 | C9 | C4 | C2 | 179.8° | 180.0° |
| C9 | C8 | C7 | H2 | 179.7° | 179.7° |
| C6 | C5 | C4 | C9 | 0.6° | 0.1° |
| C6 | C5 | C4 | H15 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 179.5° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.7° |
| C9 | C4 | C5 | C2 | 180.0° | 179.9° |
| C9 | C4 | C2 | N1 | 20.3° | 132.9° |
| C9 | C4 | C2 | C10 | 106.9° | 107.1° |
| C9 | C4 | C2 | H1 | 136.1° | 12.9° |
| C4 | C9 | C8 | H3 | 179.7° | 180.0° |
| C9 | C4 | C5 | H15 | 179.4° | 180.0° |
| C5 | C4 | C2 | N1 | 159.6° | 47.2° |
| C5 | C4 | C2 | C10 | 73.2° | 72.8° |
| C5 | C4 | C2 | H1 | 43.9° | 167.2° |
| C5 | C4 | C9 | H4 | 179.8° | 179.9° |
| C4 | C5 | C6 | H16 | 179.5° | 180.0° |
| C4 | C2 | N1 | C10 | 129.8° | 120.0° |
| C4 | C2 | N1 | H1 | 115.5° | 120.0° |
| C4 | C2 | C10 | H1 | 117.1° | 120.0° |
| C4 | C2 | C10 | C11 | 36.3° | 93.4° |
| C4 | C2 | C10 | C15 | 144.4° | 86.3° |
| C2 | C4 | C9 | H4 | 0.2° | 0.0° |
| C4 | C2 | N1 | H12 | 180.0° | 60.0° |
| C4 | C2 | N1 | H13 | 60.0° | 176.0° |
| C2 | C4 | C5 | H15 | 0.6° | 0.0° |
| N1 | C2 | C10 | H1 | 115.2° | 120.0° |
| N1 | C2 | C10 | C11 | 91.5° | 26.6° |
| N1 | C2 | C10 | C15 | 87.8° | 153.7° |
| C2 | N1 | H12 | H13 | 120.0° | 124.0° |
| C2 | C10 | C11 | C15 | 179.3° | 179.7° |
| C2 | C10 | C15 | C16 | 1.7° | 0.1° |
| C2 | C10 | C11 | C12 | 180.0° | 180.0° |
| C2 | C10 | C15 | C14 | 179.6° | 179.8° |
| C2 | C10 | C11 | H5 | 0.0° | 0.0° |
| C10 | C2 | N1 | H12 | 50.3° | 60.0° |
| C10 | C2 | N1 | H13 | 170.3° | 64.0° |
| C11 | C10 | C15 | C16 | 179.0° | 179.8° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.5° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C2 | H1 | 153.3° | 146.6° |
| C10 | C11 | C12 | H6 | 179.7° | 180.0° |
| C10 | C15 | C16 | C14 | 178.7° | 179.7° |
| C10 | C15 | C16 | N17 | 158.8° | 179.3° |
| C15 | C10 | C11 | C12 | 0.6° | 0.3° |
| C10 | C15 | C14 | C13 | 0.4° | 0.5° |
| C15 | C10 | C2 | H1 | 27.4° | 33.7° |
| C15 | C10 | C11 | H5 | 179.4° | 179.7° |
| C10 | C15 | C14 | H8 | 179.6° | 179.7° |
| C10 | C15 | C16 | H9 | 38.0° | 59.3° |
| C10 | C15 | C16 | H10 | 80.4° | 60.8° |
| C15 | C16 | N17 | H9 | 120.8° | 120.0° |
| C15 | C16 | N17 | H10 | 120.8° | 120.0° |
| C15 | C16 | N17 | C18 | 67.4° | 85.6° |
| C15 | C16 | N17 | C28 | 114.6° | 94.5° |
| C16 | C15 | C14 | C13 | 178.4° | 179.8° |
| C16 | C15 | C14 | H8 | 1.6° | 0.0° |
| C15 | C16 | H9 | H10 | 117.5° | 120.0° |
| N17 | C16 | C15 | C14 | 20.0° | 1.0° |
| C16 | N17 | C18 | S19 | 1.2° | 0.0° |
| C16 | N17 | C18 | C28 | 178.1° | 179.8° |
| C16 | N17 | C18 | N20 | 179.6° | 180.0° |
| C16 | N17 | C28 | C27 | 0.8° | 0.0° |
| C16 | N17 | C28 | C23 | 179.4° | 180.0° |
| N17 | C16 | H9 | H10 | 117.6° | 120.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H7 | 179.7° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.3° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | H7 | 179.4° | 179.8° |
| C14 | C15 | C16 | H9 | 140.7° | 121.0° |
| C14 | C15 | C16 | H10 | 100.8° | 118.9° |
| S19 | C18 | N17 | N20 | 178.4° | 180.0° |
| S19 | C18 | N17 | C28 | 179.2° | 179.8° |
| S19 | C18 | N20 | C21 | 179.9° | 180.0° |
| S19 | C18 | N20 | H17 | 0.1° | 0.0° |
| C18 | N17 | C28 | C27 | 178.9° | 179.8° |
| C18 | N17 | C28 | C23 | 1.3° | 0.2° |
| N17 | C18 | N20 | C21 | 1.6° | 0.1° |
| C18 | N17 | C16 | H9 | 53.4° | 34.4° |
| C18 | N17 | C16 | H10 | 171.8° | 154.4° |
| N17 | C18 | N20 | H17 | 178.4° | 180.0° |
| C28 | N17 | C18 | N20 | 2.3° | 0.1° |
| N17 | C28 | C27 | C23 | 179.8° | 180.0° |
| N17 | C28 | C27 | C26 | 178.6° | 180.0° |
| N17 | C28 | C23 | C21 | 0.8° | 0.0° |
| N17 | C28 | C23 | N24 | 178.7° | 180.0° |
| C28 | N17 | C16 | H9 | 124.7° | 145.5° |
| C28 | N17 | C16 | H10 | 6.2° | 25.5° |
| N17 | C28 | C27 | H11 | 1.3° | 0.1° |
| C18 | N20 | C21 | H17 | 180.0° | 180.0° |
| C18 | N20 | C21 | C23 | 0.3° | 0.3° |
| C18 | N20 | C21 | O22 | 178.5° | 179.9° |
| C28 | C27 | C26 | H11 | 180.0° | 180.0° |
| C28 | C27 | C26 | N24 | 0.7° | 0.0° |
| C27 | C28 | C23 | C21 | 179.1° | 180.0° |
| C27 | C28 | C23 | N24 | 1.1° | 0.0° |
| C28 | C27 | C26 | H19 | 179.3° | 180.0° |
| C26 | C27 | C28 | C23 | 1.2° | 0.0° |
| C27 | C26 | N24 | H19 | 180.0° | 180.0° |
| C27 | C26 | N24 | C23 | 0.0° | 0.0° |
| C27 | C26 | N24 | H18 | 180.0° | 180.0° |
| C28 | C23 | C21 | N20 | 1.5° | 0.2° |
| C28 | C23 | N24 | C26 | 0.7° | 0.0° |
| C28 | C23 | C21 | N24 | 177.5° | 180.0° |
| C28 | C23 | C21 | O22 | 177.2° | 179.9° |
| C23 | C28 | C27 | H11 | 178.9° | 180.0° |
| C28 | C23 | N24 | H18 | 179.3° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 179.6° | 180.0° |
| C12 | C13 | C14 | H8 | 179.3° | 180.0° |
| C14 | C13 | C12 | H6 | 179.7° | 180.0° |
| N20 | C21 | C23 | O22 | 178.8° | 179.7° |
| N20 | C21 | C23 | N24 | 179.1° | 179.8° |
| C26 | N24 | C23 | C21 | 178.5° | 180.0° |
| C26 | N24 | C23 | H18 | 180.0° | 180.0° |
| N24 | C26 | C27 | H11 | 179.3° | 180.0° |
| C23 | C21 | N20 | H17 | 179.7° | 179.8° |
| C21 | C23 | N24 | H18 | 1.5° | 0.0° |
| N24 | C23 | C21 | O22 | 0.3° | 0.1° |
| C23 | N24 | C26 | H19 | 180.0° | 180.0° |
| O22 | C21 | N20 | H17 | 1.5° | 0.1° |
| H1 | C2 | N1 | H12 | 64.5° | 180.0° |
| H1 | C2 | N1 | H13 | 55.5° | 56.0° |
| H2 | C7 | C8 | H3 | 0.4° | 0.3° |
| H2 | C7 | C6 | H16 | 0.1° | 0.3° |
| H3 | C8 | C9 | H4 | 0.3° | 0.1° |
| H5 | C11 | C12 | H6 | 0.4° | 0.1° |
| H6 | C12 | C13 | H7 | 0.3° | 0.0° |
| H7 | C13 | C14 | H8 | 0.7° | 0.1° |
| H11 | C27 | C26 | H19 | 0.7° | 0.1° |
| H15 | C5 | C6 | H16 | 0.5° | 0.0° |
| H18 | N24 | C26 | H19 | 0.0° | 0.0° |
