R29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| O4 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.38Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C1 | B1 | sing | 1.56Å | 1.65Å | |
| O2 | B1 | sing | 1.37Å | 1.48Å | |
| O1 | C7 | sing | 1.44Å | 1.41Å | |
| O1 | B1 | sing | 1.38Å | 1.48Å | |
| B1 | O3 | sing | 1.37Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N2 | 115.6° | 109.5° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C9 | C10 | C15 | 121.4° | 120.0° |
| C10 | C9 | H6 | 107.9° | 109.5° |
| C10 | C9 | H7 | 107.9° | 109.5° |
| C9 | N2 | C8 | 122.2° | 120.0° |
| N2 | C9 | H6 | 107.9° | 109.4° |
| N2 | C9 | H7 | 107.9° | 109.4° |
| C9 | N2 | H15 | 118.9° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | C15 | 118.2° | 120.0° |
| C10 | C11 | H8 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H8 | 119.5° | 120.0° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| C10 | C15 | C14 | 120.9° | 120.0° |
| C10 | C15 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C13 | C12 | H9 | 120.0° | 120.0° |
| C12 | C13 | H10 | 120.2° | 120.0° |
| N2 | C8 | O4 | 121.4° | 120.0° |
| N2 | C8 | N1 | 114.5° | 120.0° |
| C8 | N2 | H15 | 118.9° | 120.0° |
| O4 | C8 | N1 | 124.1° | 120.0° |
| C8 | N1 | C3 | 127.1° | 120.0° |
| C8 | N1 | H14 | 116.5° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H11 | 119.9° | 120.0° |
| C14 | C15 | H12 | 119.6° | 120.0° |
| N1 | C3 | C4 | 117.8° | 120.0° |
| N1 | C3 | C2 | 122.7° | 120.1° |
| C3 | N1 | H14 | 116.4° | 120.0° |
| C14 | C13 | H10 | 120.2° | 120.0° |
| C13 | C14 | H11 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C3 | C2 | C1 | 121.6° | 119.7° |
| C3 | C2 | H1 | 119.2° | 120.2° |
| C5 | C6 | C1 | 122.6° | 120.1° |
| C5 | C6 | C7 | 128.7° | 133.5° |
| C6 | C5 | H3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 116.0° | 120.3° |
| C2 | C1 | B1 | 136.0° | 133.5° |
| C1 | C2 | H1 | 119.2° | 120.1° |
| C1 | C6 | C7 | 108.7° | 106.3° |
| C6 | C1 | B1 | 108.0° | 106.2° |
| C6 | C7 | O1 | 102.7° | 106.5° |
| C6 | C7 | H4 | 111.1° | 110.0° |
| C6 | C7 | H5 | 111.1° | 110.1° |
| C1 | B1 | O2 | 119.7° | 110.1° |
| C1 | B1 | O1 | 95.1° | 105.8° |
| C1 | B1 | O3 | 116.8° | 110.1° |
| O2 | B1 | O1 | 107.6° | 109.7° |
| O2 | B1 | O3 | 108.8° | 110.3° |
| B1 | O2 | H16 | 109.5° | 114.0° |
| C7 | O1 | B1 | 111.9° | 105.8° |
| O1 | C7 | H4 | 111.1° | 110.0° |
| O1 | C7 | H5 | 111.1° | 110.1° |
| O1 | B1 | O3 | 106.7° | 110.6° |
| B1 | O3 | H13 | 109.5° | 114.0° |
| H4 | C7 | H5 | 109.5° | 110.1° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N2 | H6 | 120.9° | 120.0° |
| C10 | C9 | N2 | H7 | 120.9° | 120.0° |
| C9 | C10 | C11 | C15 | 179.2° | 179.8° |
| C9 | C10 | C11 | C12 | 179.2° | 180.0° |
| C10 | C9 | N2 | C8 | 72.0° | 180.0° |
| C9 | C10 | C15 | C14 | 179.3° | 179.8° |
| C10 | C9 | H6 | H7 | 117.2° | 120.1° |
| C9 | C10 | C11 | H8 | 0.8° | 0.1° |
| C9 | C10 | C15 | H12 | 0.7° | 0.1° |
| C10 | C9 | N2 | H15 | 107.9° | 0.1° |
| N2 | C9 | C10 | C11 | 128.4° | 89.7° |
| N2 | C9 | C10 | C15 | 52.4° | 90.1° |
| C9 | N2 | C8 | H15 | 180.0° | 179.9° |
| C9 | N2 | C8 | O4 | 1.4° | 0.0° |
| C9 | N2 | C8 | N1 | 176.1° | 180.0° |
| N2 | C9 | H6 | H7 | 117.2° | 119.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.4° |
| C11 | C10 | C9 | H6 | 7.5° | 30.3° |
| C11 | C10 | C9 | H7 | 110.7° | 150.3° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C11 | C10 | C15 | H12 | 179.9° | 179.6° |
| C12 | C11 | C10 | C15 | 0.0° | 0.3° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | H12 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.4° |
| C15 | C10 | C9 | H6 | 173.3° | 150.0° |
| C15 | C10 | C9 | H7 | 68.5° | 29.9° |
| C15 | C10 | C11 | H8 | 180.0° | 179.8° |
| C10 | C15 | C14 | H11 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| N2 | C8 | O4 | N1 | 177.2° | 180.0° |
| N2 | C8 | N1 | C3 | 177.7° | 174.7° |
| C8 | N2 | C9 | H6 | 48.8° | 60.0° |
| C8 | N2 | C9 | H7 | 167.1° | 59.9° |
| N2 | C8 | N1 | H14 | 2.3° | 5.2° |
| O4 | C8 | N1 | C3 | 4.8° | 5.4° |
| O4 | C8 | N1 | H14 | 175.1° | 174.8° |
| O4 | C8 | N2 | H15 | 178.6° | 179.9° |
| C8 | N1 | C3 | H14 | 180.0° | 179.9° |
| C8 | N1 | C3 | C4 | 8.9° | 146.8° |
| C8 | N1 | C3 | C2 | 171.9° | 33.2° |
| N1 | C8 | N2 | H15 | 3.9° | 0.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | H10 | 179.9° | 179.8° |
| N1 | C3 | C4 | C2 | 179.3° | 180.0° |
| N1 | C3 | C4 | C5 | 178.7° | 180.0° |
| N1 | C3 | C2 | C1 | 179.0° | 180.0° |
| N1 | C3 | C2 | H1 | 1.0° | 0.0° |
| N1 | C3 | C4 | H2 | 1.3° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 179.9° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 179.9° |
| C4 | C3 | N1 | H14 | 171.1° | 33.3° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.8° | 0.4° |
| C4 | C5 | C6 | C7 | 179.2° | 179.8° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.2° |
| C3 | C2 | C1 | B1 | 179.6° | 179.9° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C2 | C3 | N1 | H14 | 8.1° | 146.7° |
| C5 | C6 | C1 | C2 | 1.1° | 0.4° |
| C5 | C6 | C1 | C7 | 179.9° | 179.5° |
| C5 | C6 | C1 | B1 | 179.1° | 179.8° |
| C5 | C6 | C7 | O1 | 157.8° | 162.4° |
| C6 | C5 | C4 | H2 | 179.9° | 179.8° |
| C5 | C6 | C7 | H4 | 83.4° | 78.4° |
| C5 | C6 | C7 | H5 | 38.9° | 43.1° |
| C2 | C1 | C6 | B1 | 179.9° | 179.8° |
| C2 | C1 | C6 | C7 | 178.9° | 179.9° |
| C2 | C1 | B1 | O2 | 47.2° | 42.9° |
| C2 | C1 | B1 | O1 | 160.9° | 161.4° |
| C2 | C1 | B1 | O3 | 87.5° | 79.0° |
| C6 | C1 | B1 | O2 | 133.0° | 136.8° |
| C1 | C6 | C7 | O1 | 22.3° | 18.2° |
| C6 | C1 | B1 | O1 | 19.3° | 18.4° |
| C6 | C1 | B1 | O3 | 92.3° | 101.3° |
| C6 | C1 | C2 | H1 | 179.4° | 179.8° |
| C1 | C6 | C5 | H3 | 179.2° | 179.7° |
| C1 | C6 | C7 | H4 | 96.6° | 101.0° |
| C1 | C6 | C7 | H5 | 141.2° | 137.5° |
| C7 | C6 | C1 | B1 | 1.0° | 0.3° |
| C6 | C7 | O1 | H4 | 118.9° | 119.2° |
| C6 | C7 | O1 | H5 | 118.9° | 119.3° |
| C6 | C7 | O1 | B1 | 38.5° | 30.3° |
| C7 | C6 | C5 | H3 | 0.8° | 0.4° |
| C6 | C7 | H4 | H5 | 123.1° | 121.5° |
| C1 | B1 | O2 | O1 | 106.8° | 116.1° |
| C1 | B1 | O2 | O3 | 138.0° | 121.8° |
| C1 | B1 | O1 | C7 | 35.4° | 29.6° |
| C1 | B1 | O1 | O3 | 119.9° | 119.3° |
| B1 | C1 | C2 | H1 | 0.4° | 0.1° |
| C1 | B1 | O3 | H13 | 180.0° | 180.0° |
| C1 | B1 | O2 | H16 | 180.0° | 180.0° |
| O2 | B1 | O1 | C7 | 158.8° | 148.3° |
| O2 | B1 | O1 | O3 | 116.6° | 122.0° |
| O2 | B1 | O3 | H13 | 40.7° | 58.2° |
| C7 | O1 | B1 | O3 | 84.6° | 89.7° |
| O1 | C7 | H4 | H5 | 123.2° | 121.5° |
| B1 | O1 | C7 | H4 | 80.4° | 89.0° |
| B1 | O1 | C7 | H5 | 157.4° | 149.6° |
| O1 | B1 | O3 | H13 | 75.2° | 63.4° |
| O1 | B1 | O2 | H16 | 73.3° | 64.0° |
| O3 | B1 | O2 | H16 | 42.0° | 58.1° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H6 | C9 | N2 | H15 | 131.2° | 120.1° |
| H7 | C9 | N2 | H15 | 13.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.0° | 0.0° |
| H9 | C12 | C13 | H10 | 0.0° | 0.1° |
| H10 | C13 | C14 | H11 | 0.1° | 0.1° |
| H11 | C14 | C15 | H12 | 0.1° | 0.2° |
