GUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.46Å | 1.46Å | |
| C5 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.36Å | |
| O18 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C16 | C19 | sing | 1.55Å | 1.54Å | |
| C16 | O15 | sing | 1.44Å | 1.42Å | |
| C19 | O20 | sing | 1.43Å | 1.44Å | |
| C19 | C21 | sing | 1.55Å | 1.52Å | |
| O15 | C14 | sing | 1.44Å | 1.41Å | |
| C14 | C21 | sing | 1.54Å | 1.54Å | |
| C14 | N13 | sing | 1.47Å | 1.50Å | |
| C21 | O22 | sing | 1.43Å | 1.43Å | |
| N13 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| N13 | C9 | sing | 1.37Å | 1.33Å | Aromatic |
| C12 | N11 | doub | 1.30Å | 1.35Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C2 | C3 | N4 | 107.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C3 | C2 | H2A | 107.7° | 109.5° |
| C2 | C3 | H3 | 110.2° | 109.5° |
| C2 | C3 | H3A | 110.6° | 109.5° |
| C2 | C1 | C23 | 120.0° | 120.0° |
| C2 | C1 | C27 | 119.7° | 120.0° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C1 | C2 | H2A | 107.7° | 109.5° |
| C3 | N4 | C5 | 124.2° | 120.0° |
| N4 | C3 | H3 | 110.2° | 109.5° |
| N4 | C3 | H3A | 110.6° | 109.5° |
| C3 | N4 | HN4 | 104.9° | 120.0° |
| C10 | C5 | N6 | 118.3° | 118.5° |
| C10 | C5 | N4 | 124.7° | 120.8° |
| C5 | C10 | N11 | 135.7° | 134.7° |
| C5 | C10 | C9 | 117.7° | 118.2° |
| N6 | C5 | N4 | 116.9° | 120.8° |
| C5 | N6 | C7 | 122.3° | 121.2° |
| C5 | N4 | HN4 | 104.8° | 120.0° |
| O18 | C17 | C16 | 88.3° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| O18 | C17 | H17 | 117.3° | 109.5° |
| O18 | C17 | H17A | 121.1° | 109.5° |
| C17 | C16 | C19 | 123.6° | 110.7° |
| C17 | C16 | O15 | 120.1° | 110.6° |
| C16 | C17 | H17 | 117.3° | 109.4° |
| C16 | C17 | H17A | 121.1° | 109.5° |
| C17 | C16 | H16 | 81.7° | 110.5° |
| C19 | C16 | O15 | 112.2° | 103.5° |
| C16 | C19 | O20 | 118.8° | 110.9° |
| C16 | C19 | C21 | 100.3° | 102.1° |
| C19 | C16 | H16 | 100.9° | 110.6° |
| C16 | C19 | H19 | 113.4° | 110.9° |
| C16 | O15 | C14 | 104.0° | 107.0° |
| O15 | C16 | H16 | 109.1° | 110.8° |
| O20 | C19 | C21 | 118.2° | 110.9° |
| O20 | C19 | H19 | 93.0° | 110.8° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C19 | C21 | C14 | 104.5° | 104.2° |
| C19 | C21 | O22 | 108.9° | 110.5° |
| C21 | C19 | H19 | 114.0° | 111.0° |
| C19 | C21 | H21 | 112.9° | 110.5° |
| O15 | C14 | C21 | 105.6° | 107.3° |
| O15 | C14 | N13 | 108.6° | 109.9° |
| O15 | C14 | H14 | 113.3° | 109.9° |
| C21 | C14 | N13 | 111.6° | 109.9° |
| C14 | C21 | O22 | 108.8° | 110.4° |
| C21 | C14 | H14 | 110.4° | 110.0° |
| C14 | C21 | H21 | 112.9° | 110.5° |
| C14 | N13 | C12 | 129.5° | 126.3° |
| C14 | N13 | C9 | 122.7° | 126.3° |
| N13 | C14 | H14 | 107.4° | 109.9° |
| O22 | C21 | H21 | 108.8° | 110.5° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
| C12 | N13 | C9 | 107.9° | 107.4° |
| N13 | C12 | N11 | 109.3° | 110.0° |
| N13 | C12 | H12 | 125.3° | 125.0° |
| N13 | C9 | C10 | 108.6° | 106.0° |
| N13 | C9 | N8 | 129.8° | 134.9° |
| C12 | N11 | C10 | 107.6° | 109.5° |
| N11 | C12 | H12 | 125.3° | 125.0° |
| N11 | C10 | C9 | 106.6° | 107.1° |
| C10 | C9 | N8 | 121.6° | 119.0° |
| C9 | N8 | C7 | 119.6° | 120.7° |
| N6 | C7 | N8 | 120.4° | 122.4° |
| N6 | C7 | H7 | 119.8° | 118.8° |
| N8 | C7 | H7 | 119.8° | 118.8° |
| C23 | C1 | C27 | 120.2° | 120.0° |
| C1 | C23 | C24 | 119.7° | 119.9° |
| C1 | C23 | H23 | 120.1° | 120.1° |
| C1 | C27 | C26 | 120.0° | 120.0° |
| C1 | C27 | H27 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.1° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.1° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| H2 | C2 | H2A | 112.0° | 109.5° |
| H3 | C3 | H3A | 107.9° | 109.4° |
| H17 | C17 | H17A | 94.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 118.6° | 120.0° |
| C2 | C3 | N4 | H3 | 120.0° | 120.0° |
| C2 | C3 | N4 | H3A | 120.8° | 120.0° |
| C2 | C3 | N4 | C5 | 136.0° | 180.0° |
| C3 | C2 | C1 | C23 | 79.0° | 90.0° |
| C3 | C2 | C1 | C27 | 102.8° | 90.3° |
| C3 | C2 | H2 | H2A | 118.6° | 120.0° |
| C2 | C3 | H3 | H3A | 120.8° | 120.0° |
| C2 | C3 | N4 | HN4 | 16.0° | 0.0° |
| C1 | C2 | C3 | N4 | 174.9° | 180.0° |
| C2 | C1 | C23 | C27 | 178.2° | 179.7° |
| C2 | C1 | C23 | C24 | 179.5° | 180.0° |
| C2 | C1 | C27 | C26 | 179.7° | 179.8° |
| C1 | C2 | H2 | H2A | 118.7° | 120.0° |
| C1 | C2 | C3 | H3 | 65.1° | 60.0° |
| C1 | C2 | C3 | H3A | 54.0° | 60.0° |
| C2 | C1 | C23 | H23 | 0.5° | 0.1° |
| C2 | C1 | C27 | H27 | 0.3° | 0.0° |
| C3 | N4 | C5 | C10 | 3.8° | 180.0° |
| C3 | N4 | C5 | N6 | 179.3° | 0.3° |
| C3 | N4 | C5 | HN4 | 120.0° | 180.0° |
| N4 | C3 | C2 | H2 | 65.1° | 60.0° |
| N4 | C3 | C2 | H2A | 56.2° | 60.0° |
| N4 | C3 | H3 | H3A | 120.9° | 120.0° |
| C10 | C5 | N6 | N4 | 177.1° | 179.7° |
| C5 | C10 | C9 | N13 | 179.5° | 179.9° |
| C5 | C10 | N11 | C12 | 178.9° | 179.9° |
| C5 | C10 | N11 | C9 | 179.6° | 179.9° |
| C5 | C10 | C9 | N8 | 1.1° | 0.1° |
| C10 | C5 | N6 | C7 | 2.7° | 0.1° |
| C10 | C5 | N4 | HN4 | 123.8° | 0.1° |
| N6 | C5 | C10 | N11 | 178.5° | 179.9° |
| N6 | C5 | C10 | C9 | 1.9° | 0.0° |
| C5 | N6 | C7 | N8 | 2.5° | 0.1° |
| C5 | N6 | C7 | H7 | 177.5° | 180.0° |
| N6 | C5 | N4 | HN4 | 59.2° | 179.7° |
| N4 | C5 | C10 | N11 | 1.6° | 0.2° |
| N4 | C5 | C10 | C9 | 178.8° | 179.7° |
| N4 | C5 | N6 | C7 | 179.8° | 179.8° |
| C5 | N4 | C3 | H3 | 104.0° | 60.0° |
| C5 | N4 | C3 | H3A | 15.2° | 60.0° |
| O18 | C17 | C16 | H17 | 120.0° | 120.0° |
| O18 | C17 | C16 | H17A | 125.8° | 120.1° |
| O18 | C17 | C16 | C19 | 93.9° | 175.0° |
| O18 | C17 | C16 | O15 | 111.0° | 71.0° |
| O18 | C17 | H17 | H17A | 128.5° | 120.0° |
| O18 | C17 | C16 | H16 | 3.7° | 52.1° |
| C17 | C16 | C19 | O15 | 156.8° | 118.5° |
| C17 | C16 | C19 | H16 | 87.2° | 122.9° |
| C17 | C16 | O15 | H16 | 91.4° | 122.9° |
| C17 | C16 | C19 | O20 | 29.6° | 37.3° |
| C17 | C16 | C19 | C21 | 160.0° | 155.5° |
| C17 | C16 | O15 | C14 | 177.0° | 158.6° |
| C16 | C17 | O18 | HO18 | 131.8° | 180.0° |
| C16 | C17 | H17 | H17A | 128.4° | 119.9° |
| C17 | C16 | C19 | H19 | 78.0° | 86.2° |
| C19 | C16 | O15 | H16 | 110.9° | 118.6° |
| C16 | C19 | O20 | C21 | 121.7° | 112.7° |
| C16 | C19 | O20 | H19 | 118.9° | 123.6° |
| C16 | C19 | C21 | H19 | 121.5° | 118.2° |
| C19 | C16 | O15 | C14 | 25.3° | 40.0° |
| C16 | C19 | C21 | C14 | 18.2° | 20.9° |
| C16 | C19 | C21 | O22 | 97.9° | 139.6° |
| C19 | C16 | C17 | H17 | 26.2° | 55.0° |
| C19 | C16 | C17 | H17A | 140.3° | 64.9° |
| C16 | C19 | O20 | HO20 | 103.2° | 61.4° |
| C16 | C19 | C21 | H21 | 141.3° | 97.8° |
| O15 | C16 | C19 | O20 | 127.2° | 81.2° |
| O15 | C16 | C19 | C21 | 3.2° | 37.0° |
| C16 | O15 | C14 | C21 | 36.4° | 26.5° |
| C16 | O15 | C14 | N13 | 83.5° | 92.9° |
| O15 | C16 | C17 | H17 | 128.9° | 169.0° |
| O15 | C16 | C17 | H17A | 14.8° | 49.2° |
| O15 | C16 | C19 | H19 | 125.1° | 155.3° |
| C16 | O15 | C14 | H14 | 157.2° | 146.0° |
| O20 | C19 | C21 | H19 | 107.8° | 123.6° |
| O20 | C19 | C21 | C14 | 148.9° | 97.3° |
| O20 | C19 | C21 | O22 | 32.8° | 21.4° |
| O20 | C19 | C16 | H16 | 116.8° | 160.1° |
| O20 | C19 | C21 | H21 | 88.0° | 144.0° |
| C19 | C21 | C14 | O15 | 35.0° | 2.0° |
| C19 | C21 | C14 | O22 | 116.1° | 118.7° |
| C19 | C21 | C14 | H21 | 123.0° | 118.7° |
| C19 | C21 | C14 | N13 | 82.8° | 117.4° |
| C19 | C21 | O22 | H21 | 123.4° | 122.6° |
| C21 | C19 | C16 | H16 | 112.8° | 81.7° |
| C21 | C19 | O20 | HO20 | 18.5° | 174.2° |
| C19 | C21 | C14 | H14 | 157.8° | 121.5° |
| C19 | C21 | O22 | HO22 | 154.3° | 61.4° |
| O15 | C14 | C21 | N13 | 117.8° | 119.4° |
| O15 | C14 | C21 | H14 | 122.8° | 119.5° |
| O15 | C14 | N13 | H14 | 122.9° | 121.0° |
| O15 | C14 | C21 | O22 | 81.1° | 116.7° |
| O15 | C14 | N13 | C12 | 26.5° | 23.6° |
| O15 | C14 | N13 | C9 | 154.4° | 156.5° |
| C14 | O15 | C16 | H16 | 85.6° | 78.5° |
| O15 | C14 | C21 | H21 | 158.0° | 120.7° |
| C21 | C14 | N13 | H14 | 121.1° | 121.2° |
| C14 | C21 | O22 | H21 | 123.4° | 122.6° |
| C21 | C14 | N13 | C12 | 89.5° | 94.2° |
| C21 | C14 | N13 | C9 | 89.6° | 85.7° |
| C14 | C21 | C19 | H19 | 103.3° | 139.1° |
| C14 | C21 | O22 | HO22 | 41.0° | 176.2° |
| N13 | C14 | C21 | O22 | 161.1° | 123.9° |
| C14 | N13 | C12 | C9 | 179.2° | 179.9° |
| C14 | N13 | C12 | N11 | 178.2° | 179.9° |
| C14 | N13 | C9 | C10 | 178.8° | 179.9° |
| C14 | N13 | C9 | N8 | 0.5° | 0.1° |
| N13 | C14 | C21 | H21 | 40.2° | 1.3° |
| C14 | N13 | C12 | H12 | 1.8° | 0.1° |
| O22 | C21 | C19 | H19 | 140.6° | 102.2° |
| O22 | C21 | C14 | H14 | 41.7° | 2.7° |
| N13 | C12 | N11 | H12 | 180.0° | 180.0° |
| N13 | C12 | N11 | C10 | 1.0° | 0.0° |
| C12 | N13 | C9 | C10 | 0.4° | 0.0° |
| C12 | N13 | C9 | N8 | 179.7° | 180.0° |
| C12 | N13 | C14 | H14 | 149.4° | 144.6° |
| C9 | N13 | C12 | N11 | 0.9° | 0.0° |
| N13 | C9 | C10 | N11 | 0.2° | 0.0° |
| N13 | C9 | C10 | N8 | 179.4° | 180.0° |
| N13 | C9 | N8 | C7 | 179.8° | 180.0° |
| C9 | N13 | C14 | H14 | 31.5° | 35.5° |
| C9 | N13 | C12 | H12 | 179.1° | 180.0° |
| C12 | N11 | C10 | C9 | 0.8° | 0.0° |
| N11 | C10 | C9 | N8 | 179.2° | 180.0° |
| C10 | N11 | C12 | H12 | 178.9° | 180.0° |
| C10 | C9 | N8 | C7 | 1.0° | 0.0° |
| C9 | N8 | C7 | N6 | 1.6° | 0.1° |
| C9 | N8 | C7 | H7 | 178.4° | 179.9° |
| N6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C1 | C23 | C24 | H23 | 180.0° | 180.0° |
| C1 | C23 | C24 | C25 | 0.5° | 0.1° |
| C23 | C1 | C27 | C26 | 2.1° | 0.5° |
| C23 | C1 | C2 | H2 | 161.0° | 29.9° |
| C23 | C1 | C2 | H2A | 39.5° | 150.0° |
| C1 | C23 | C24 | H24 | 179.5° | 180.0° |
| C23 | C1 | C27 | H27 | 177.9° | 179.7° |
| C27 | C1 | C23 | C24 | 1.3° | 0.3° |
| C1 | C27 | C26 | C25 | 2.2° | 0.4° |
| C1 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C1 | C2 | H2 | 17.2° | 149.7° |
| C27 | C1 | C2 | H2A | 138.6° | 29.7° |
| C27 | C1 | C23 | H23 | 178.7° | 179.7° |
| C1 | C27 | C26 | H26 | 177.8° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C23 | C24 | C25 | H25 | 179.5° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.4° | 0.2° |
| C25 | C24 | C23 | H23 | 179.5° | 180.0° |
| C24 | C25 | C26 | H26 | 178.6° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.4° | 180.0° |
| C25 | C26 | C27 | H27 | 177.8° | 179.8° |
| C27 | C26 | C25 | H25 | 178.6° | 179.9° |
| H2 | C2 | C3 | H3 | 54.9° | 60.0° |
| H2 | C2 | C3 | H3A | 174.0° | 180.0° |
| H2A | C2 | C3 | H3 | 176.2° | 180.0° |
| H2A | C2 | C3 | H3A | 64.6° | 60.0° |
| H3 | C3 | N4 | HN4 | 136.0° | 120.0° |
| H3A | C3 | N4 | HN4 | 104.8° | 120.0° |
| HO18 | O18 | C17 | H17 | 108.2° | 60.0° |
| HO18 | O18 | C17 | H17A | 6.1° | 59.9° |
| H17 | C17 | C16 | H16 | 123.7° | 68.0° |
| H17A | C17 | C16 | H16 | 122.1° | 172.2° |
| H16 | C16 | C19 | H19 | 9.1° | 36.6° |
| H19 | C19 | O20 | HO20 | 137.9° | 62.1° |
| H19 | C19 | C21 | H21 | 19.7° | 20.4° |
| H14 | C14 | C21 | H21 | 79.2° | 119.8° |
| H21 | C21 | O22 | HO22 | 82.4° | 61.2° |
| H23 | C23 | C24 | H24 | 0.5° | 0.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.1° |
| H25 | C25 | C26 | H26 | 1.4° | 0.0° |
| H26 | C26 | C27 | H27 | 2.2° | 0.1° |
