UEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| N5 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.34Å | |
| O1 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C14 | N6 | sing | 1.48Å | 1.47Å | |
| N6 | C15 | sing | 1.35Å | 1.35Å | |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| N6 | C18 | sing | 1.45Å | 1.47Å | |
| C18 | C19 | sing | 1.55Å | 1.52Å | |
| C1 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.47Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 120.4° | 121.1° |
| N1 | C1 | O1 | 121.6° | 120.2° |
| N1 | C1 | C10 | 120.2° | 119.6° |
| N1 | C2 | C3 | 116.3° | 119.4° |
| N1 | C2 | C7 | 122.1° | 121.2° |
| C2 | C3 | C4 | 128.0° | 126.3° |
| C3 | C2 | C7 | 121.7° | 119.4° |
| C2 | C3 | C6 | 127.9° | 126.2° |
| C3 | C4 | N2 | 107.0° | 107.6° |
| C4 | C3 | C6 | 104.2° | 107.5° |
| C3 | C4 | H1 | 126.5° | 126.1° |
| C4 | N2 | C5 | 127.9° | 125.9° |
| C4 | N2 | N3 | 111.9° | 108.2° |
| N2 | C4 | H1 | 126.5° | 126.3° |
| C5 | N2 | N3 | 120.2° | 125.9° |
| N2 | C5 | H2 | 109.5° | 109.5° |
| N2 | C5 | H4 | 109.5° | 109.5° |
| N2 | C5 | H3 | 109.5° | 109.5° |
| N2 | N3 | C6 | 104.5° | 108.6° |
| N3 | C6 | C3 | 112.5° | 108.1° |
| N3 | C6 | H5 | 123.7° | 125.9° |
| C2 | C7 | N4 | 117.7° | 119.8° |
| C2 | C7 | H6 | 121.2° | 120.1° |
| C7 | N4 | N5 | 127.2° | 133.5° |
| C7 | N4 | C10 | 121.2° | 119.0° |
| N4 | C7 | H6 | 121.1° | 120.1° |
| N4 | N5 | C8 | 105.3° | 108.9° |
| N5 | N4 | C10 | 111.6° | 107.5° |
| N5 | C8 | C9 | 110.9° | 109.0° |
| N5 | C8 | H7 | 124.6° | 125.5° |
| C8 | C9 | C10 | 107.0° | 107.6° |
| C9 | C8 | H7 | 124.6° | 125.5° |
| C8 | C9 | H8 | 126.5° | 126.1° |
| N4 | C10 | C1 | 118.5° | 119.2° |
| N4 | C10 | C9 | 105.2° | 107.1° |
| C1 | O1 | C11 | 117.4° | 117.0° |
| O1 | C1 | C10 | 118.2° | 120.2° |
| O1 | C11 | C12 | 108.2° | 108.5° |
| O1 | C11 | C19 | 106.2° | 108.5° |
| O1 | C11 | H9 | 109.4° | 108.3° |
| C11 | C12 | C13 | 115.4° | 109.3° |
| C12 | C11 | C19 | 115.8° | 114.3° |
| C12 | C11 | H9 | 108.5° | 108.6° |
| C11 | C12 | H10 | 108.0° | 109.5° |
| C11 | C12 | H11 | 108.0° | 109.5° |
| C12 | C13 | C14 | 113.6° | 110.1° |
| C12 | C13 | H12 | 108.5° | 109.3° |
| C12 | C13 | H13 | 108.4° | 109.3° |
| C13 | C12 | H10 | 107.9° | 109.5° |
| C13 | C12 | H11 | 108.0° | 109.5° |
| C13 | C14 | N6 | 113.3° | 112.1° |
| C14 | C13 | H12 | 108.4° | 109.3° |
| C14 | C13 | H13 | 108.4° | 109.4° |
| C13 | C14 | H15 | 108.5° | 109.0° |
| C13 | C14 | H14 | 108.5° | 108.9° |
| C14 | N6 | C15 | 121.5° | 118.6° |
| C14 | N6 | C18 | 116.3° | 122.7° |
| N6 | C14 | H15 | 108.5° | 108.9° |
| N6 | C14 | H14 | 108.5° | 109.0° |
| N6 | C15 | O2 | 121.1° | 120.0° |
| N6 | C15 | C16 | 117.5° | 120.0° |
| C15 | N6 | C18 | 122.2° | 118.7° |
| O2 | C15 | C16 | 121.4° | 120.0° |
| C15 | C16 | C17 | 113.4° | 109.5° |
| C15 | C16 | H17 | 108.5° | 109.5° |
| C15 | C16 | H16 | 108.5° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.4° |
| C17 | C16 | H17 | 108.5° | 109.5° |
| C17 | C16 | H16 | 108.5° | 109.4° |
| N6 | C18 | C19 | 113.9° | 109.6° |
| N6 | C18 | H21 | 108.4° | 109.4° |
| N6 | C18 | H22 | 108.4° | 109.4° |
| C18 | C19 | C11 | 114.2° | 110.3° |
| C19 | C18 | H21 | 108.4° | 109.5° |
| C19 | C18 | H22 | 108.4° | 109.4° |
| C18 | C19 | H23 | 108.3° | 109.3° |
| C18 | C19 | H24 | 108.3° | 109.4° |
| C1 | C10 | C9 | 136.3° | 133.7° |
| C3 | C6 | H5 | 123.8° | 126.0° |
| C10 | C9 | H8 | 126.5° | 126.2° |
| C19 | C11 | H9 | 108.5° | 108.5° |
| C11 | C19 | H23 | 108.3° | 109.3° |
| C11 | C19 | H24 | 108.3° | 109.3° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C5 | H3 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H19 | C17 | H18 | 109.4° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H15 | C14 | H14 | 109.5° | 108.9° |
| H17 | C16 | H16 | 109.5° | 109.4° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 179.4° | 180.0° |
| C1 | N1 | C2 | C7 | 0.8° | 0.0° |
| N1 | C1 | C10 | N4 | 0.2° | 0.0° |
| N1 | C1 | O1 | C10 | 178.5° | 180.0° |
| N1 | C1 | O1 | C11 | 12.6° | 0.1° |
| N1 | C1 | C10 | C9 | 178.9° | 180.0° |
| N1 | C2 | C3 | C7 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 174.9° | 0.0° |
| N1 | C2 | C7 | N4 | 0.2° | 0.0° |
| C2 | N1 | C1 | O1 | 179.0° | 180.0° |
| C2 | N1 | C1 | C10 | 0.6° | 0.0° |
| N1 | C2 | C3 | C6 | 5.9° | 179.9° |
| N1 | C2 | C7 | H6 | 179.8° | 180.0° |
| C2 | C3 | C4 | C6 | 179.4° | 180.0° |
| C2 | C3 | C4 | N2 | 179.4° | 179.9° |
| C2 | C3 | C6 | N3 | 179.9° | 180.0° |
| C3 | C2 | C7 | N4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 0.6° | 0.0° |
| C2 | C3 | C6 | H5 | 0.1° | 0.0° |
| C3 | C2 | C7 | H6 | 0.0° | 0.0° |
| C3 | C4 | N2 | H1 | 180.0° | 180.0° |
| C3 | C4 | N2 | C5 | 179.4° | 180.0° |
| C3 | C4 | N2 | N3 | 0.4° | 0.0° |
| C4 | C3 | C6 | N3 | 0.5° | 0.0° |
| C4 | C3 | C2 | C7 | 4.9° | 180.0° |
| C4 | C3 | C6 | H5 | 179.4° | 180.0° |
| C4 | N2 | C5 | N3 | 178.9° | 180.0° |
| C4 | N2 | N3 | C6 | 0.8° | 0.0° |
| N2 | C4 | C3 | C6 | 0.0° | 0.0° |
| C4 | N2 | C5 | H2 | 178.9° | 90.1° |
| C4 | N2 | C5 | H4 | 61.1° | 149.9° |
| C4 | N2 | C5 | H3 | 58.9° | 30.0° |
| C5 | N2 | N3 | C6 | 179.8° | 180.0° |
| C5 | N2 | C4 | H1 | 0.6° | 0.0° |
| N2 | C5 | H2 | H4 | 120.0° | 120.0° |
| N2 | C5 | H2 | H3 | 120.0° | 120.0° |
| N2 | C5 | H4 | H3 | 120.0° | 120.0° |
| N2 | N3 | C6 | C3 | 0.8° | 0.0° |
| N3 | N2 | C4 | H1 | 179.6° | 180.0° |
| N3 | N2 | C5 | H2 | 0.0° | 90.0° |
| N3 | N2 | C5 | H4 | 120.0° | 30.0° |
| N3 | N2 | C5 | H3 | 120.0° | 150.0° |
| N2 | N3 | C6 | H5 | 179.2° | 180.0° |
| N3 | C6 | C3 | H5 | 180.0° | 180.0° |
| C2 | C7 | N4 | H6 | 180.0° | 180.0° |
| C2 | C7 | N4 | N5 | 178.7° | 179.9° |
| C2 | C7 | N4 | C10 | 0.6° | 0.0° |
| C7 | C2 | C3 | C6 | 174.3° | 0.1° |
| C7 | N4 | N5 | C10 | 179.4° | 179.9° |
| C7 | N4 | N5 | C8 | 179.9° | 180.0° |
| C7 | N4 | C10 | C1 | 0.8° | 0.0° |
| C7 | N4 | C10 | C9 | 179.9° | 180.0° |
| N4 | N5 | C8 | C9 | 0.4° | 0.1° |
| N5 | N4 | C10 | C1 | 178.6° | 179.9° |
| N5 | N4 | C10 | C9 | 0.4° | 0.0° |
| N5 | N4 | C7 | H6 | 1.3° | 0.1° |
| N4 | N5 | C8 | H7 | 179.6° | 179.9° |
| N5 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | N5 | N4 | C10 | 0.6° | 0.1° |
| N5 | C8 | C9 | C10 | 0.2° | 0.1° |
| N5 | C8 | C9 | H8 | 179.8° | 179.9° |
| C8 | C9 | C10 | N4 | 0.2° | 0.0° |
| C8 | C9 | C10 | C1 | 178.7° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| N4 | C10 | C1 | O1 | 178.3° | 180.0° |
| N4 | C10 | C1 | C9 | 178.7° | 180.0° |
| C10 | N4 | C7 | H6 | 179.4° | 180.0° |
| N4 | C10 | C9 | H8 | 179.9° | 179.9° |
| C1 | O1 | C11 | C12 | 83.1° | 150.0° |
| O1 | C1 | C10 | C9 | 0.4° | 0.0° |
| C1 | O1 | C11 | C19 | 151.9° | 85.3° |
| C1 | O1 | C11 | H9 | 34.9° | 32.3° |
| O1 | C11 | C12 | C19 | 119.1° | 121.3° |
| O1 | C11 | C12 | H9 | 118.6° | 117.5° |
| O1 | C11 | C12 | C13 | 154.5° | 153.7° |
| O1 | C11 | C19 | C18 | 153.5° | 175.9° |
| C11 | O1 | C1 | C10 | 165.9° | 180.0° |
| O1 | C11 | C19 | H9 | 117.5° | 117.5° |
| O1 | C11 | C12 | H10 | 84.7° | 33.8° |
| O1 | C11 | C12 | H11 | 33.6° | 86.3° |
| O1 | C11 | C19 | H23 | 32.8° | 55.7° |
| O1 | C11 | C19 | H24 | 85.8° | 63.8° |
| C11 | C12 | C13 | H10 | 120.9° | 119.9° |
| C11 | C12 | C13 | H11 | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 72.2° | 91.9° |
| C12 | C11 | C19 | C18 | 33.3° | 62.8° |
| C12 | C11 | C19 | H9 | 122.3° | 121.3° |
| C11 | C12 | C13 | H12 | 167.2° | 147.9° |
| C11 | C12 | C13 | H13 | 48.4° | 28.2° |
| C11 | C12 | H10 | H11 | 117.3° | 120.1° |
| C12 | C11 | C19 | H23 | 87.4° | 176.9° |
| C12 | C11 | C19 | H24 | 154.1° | 57.5° |
| C12 | C13 | C14 | H12 | 120.6° | 120.1° |
| C12 | C13 | C14 | H13 | 120.6° | 120.1° |
| C12 | C13 | C14 | N6 | 51.4° | 40.6° |
| C13 | C12 | C11 | C19 | 86.5° | 85.0° |
| C12 | C13 | H12 | H13 | 118.1° | 119.6° |
| C13 | C12 | C11 | H9 | 35.9° | 36.2° |
| C13 | C12 | H10 | H11 | 117.3° | 120.0° |
| C12 | C13 | C14 | H15 | 69.2° | 80.1° |
| C12 | C13 | C14 | H14 | 172.0° | 161.3° |
| C13 | C14 | N6 | H15 | 120.6° | 120.7° |
| C13 | C14 | N6 | H14 | 120.5° | 120.7° |
| C13 | C14 | N6 | C15 | 107.0° | 137.8° |
| C13 | C14 | N6 | C18 | 73.6° | 42.1° |
| C14 | C13 | H12 | H13 | 118.1° | 119.8° |
| C14 | C13 | C12 | H10 | 48.6° | 148.2° |
| C14 | C13 | C12 | H11 | 167.0° | 28.1° |
| C13 | C14 | H15 | H14 | 118.2° | 118.7° |
| C14 | N6 | C15 | C18 | 179.3° | 179.9° |
| C14 | N6 | C15 | O2 | 7.8° | 180.0° |
| C14 | N6 | C15 | C16 | 170.1° | 0.0° |
| C14 | N6 | C18 | C19 | 93.2° | 90.7° |
| N6 | C14 | C13 | H12 | 172.1° | 160.7° |
| N6 | C14 | C13 | H13 | 69.2° | 79.5° |
| N6 | C14 | H15 | H14 | 118.3° | 118.7° |
| C14 | N6 | C18 | H21 | 27.4° | 29.3° |
| C14 | N6 | C18 | H22 | 146.1° | 149.3° |
| N6 | C15 | O2 | C16 | 177.8° | 179.9° |
| N6 | C15 | C16 | C17 | 158.1° | 179.9° |
| C15 | N6 | C18 | C19 | 87.4° | 89.2° |
| C15 | N6 | C14 | H15 | 132.4° | 17.2° |
| C15 | N6 | C14 | H14 | 13.6° | 101.5° |
| N6 | C15 | C16 | H17 | 37.5° | 60.0° |
| N6 | C15 | C16 | H16 | 81.3° | 60.0° |
| C15 | N6 | C18 | H21 | 151.9° | 150.7° |
| C15 | N6 | C18 | H22 | 33.3° | 30.8° |
| O2 | C15 | C16 | C17 | 24.0° | 0.0° |
| O2 | C15 | N6 | C18 | 172.9° | 0.1° |
| O2 | C15 | C16 | H17 | 144.6° | 120.1° |
| O2 | C15 | C16 | H16 | 96.5° | 119.9° |
| C15 | C16 | C17 | H17 | 120.6° | 120.0° |
| C15 | C16 | C17 | H16 | 120.5° | 120.0° |
| C16 | C15 | N6 | C18 | 9.2° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 60.0° | 60.0° |
| C15 | C16 | C17 | H20 | 60.0° | 60.0° |
| C15 | C16 | H17 | H16 | 118.2° | 120.0° |
| C16 | C17 | H19 | H18 | 120.0° | 120.1° |
| C16 | C17 | H19 | H20 | 120.0° | 119.9° |
| C16 | C17 | H18 | H20 | 120.0° | 119.9° |
| C17 | C16 | H17 | H16 | 118.3° | 119.9° |
| N6 | C18 | C19 | H21 | 120.7° | 120.1° |
| N6 | C18 | C19 | H22 | 120.7° | 119.9° |
| N6 | C18 | C19 | C11 | 42.8° | 71.3° |
| C18 | N6 | C14 | H15 | 46.9° | 162.8° |
| C18 | N6 | C14 | H14 | 165.8° | 78.6° |
| N6 | C18 | H21 | H22 | 118.0° | 119.9° |
| N6 | C18 | C19 | H23 | 163.5° | 168.5° |
| N6 | C18 | C19 | H24 | 77.9° | 48.9° |
| C18 | C19 | C11 | H23 | 120.7° | 120.3° |
| C18 | C19 | C11 | H24 | 120.7° | 120.3° |
| C18 | C19 | C11 | H9 | 89.0° | 58.5° |
| C19 | C18 | H21 | H22 | 118.0° | 119.9° |
| C18 | C19 | H23 | H24 | 117.9° | 119.6° |
| C1 | C10 | C9 | H8 | 1.3° | 0.1° |
| C6 | C3 | C4 | H1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C19 | C11 | C12 | H10 | 34.4° | 155.1° |
| C19 | C11 | C12 | H11 | 152.7° | 34.9° |
| C11 | C19 | C18 | H21 | 77.9° | 48.8° |
| C11 | C19 | C18 | H22 | 163.4° | 168.8° |
| C11 | C19 | H23 | H24 | 117.8° | 119.5° |
| H2 | C5 | H4 | H3 | 120.0° | 120.0° |
| H7 | C8 | C9 | H8 | 0.2° | 0.1° |
| H12 | C13 | C12 | H10 | 72.0° | 28.0° |
| H12 | C13 | C12 | H11 | 46.3° | 92.1° |
| H12 | C13 | C14 | H15 | 51.5° | 40.1° |
| H12 | C13 | C14 | H14 | 67.4° | 78.6° |
| H13 | C13 | C12 | H10 | 169.3° | 91.7° |
| H13 | C13 | C12 | H11 | 72.4° | 148.2° |
| H13 | C13 | C14 | H15 | 170.2° | 159.8° |
| H13 | C13 | C14 | H14 | 51.4° | 41.2° |
| H19 | C17 | H18 | H20 | 120.0° | 120.0° |
| H19 | C17 | C16 | H17 | 59.4° | 59.9° |
| H19 | C17 | C16 | H16 | 59.4° | 60.0° |
| H18 | C17 | C16 | H17 | 179.4° | 180.0° |
| H18 | C17 | C16 | H16 | 60.5° | 60.0° |
| H20 | C17 | C16 | H17 | 60.6° | 60.0° |
| H20 | C17 | C16 | H16 | 179.5° | 180.0° |
| H9 | C11 | C12 | H10 | 156.7° | 83.7° |
| H9 | C11 | C12 | H11 | 85.0° | 156.2° |
| H9 | C11 | C19 | H23 | 150.3° | 61.8° |
| H9 | C11 | C19 | H24 | 31.7° | 178.8° |
| H21 | C18 | C19 | H23 | 42.8° | 71.5° |
| H21 | C18 | C19 | H24 | 161.4° | 169.0° |
| H22 | C18 | C19 | H23 | 75.9° | 48.5° |
| H22 | C18 | C19 | H24 | 42.7° | 71.0° |
