11G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C9 | sing | 1.53Å | 1.55Å | |
| C19 | N7 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C15 | C11 | sing | 1.54Å | 1.52Å | |
| C1 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C2 | sing | 1.40Å | 1.42Å | |
| N7 | C8 | sing | 1.35Å | 1.42Å | |
| C2 | C3 | doub | 1.40Å | 1.49Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| O18 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.41Å | |
| C14 | C13 | sing | 1.55Å | 1.54Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C9 | 115.5° | 109.5° |
| C17 | C16 | H5 | 107.9° | 109.5° |
| C17 | C16 | H6 | 107.9° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C16 | C17 | H9 | 109.4° | 109.5° |
| C16 | C9 | C8 | 101.9° | 109.4° |
| C16 | C9 | N10 | 105.8° | 109.3° |
| C16 | C9 | H4 | 109.9° | 109.2° |
| C9 | C16 | H5 | 107.9° | 109.4° |
| C9 | C16 | H6 | 107.9° | 109.5° |
| C19 | N7 | C2 | 121.0° | 120.8° |
| C19 | N7 | C8 | 119.5° | 120.7° |
| N7 | C19 | H1 | 109.5° | 109.4° |
| N7 | C19 | H2 | 109.5° | 109.5° |
| N7 | C19 | H3 | 109.5° | 109.5° |
| C14 | C15 | C11 | 103.6° | 104.2° |
| C15 | C14 | C13 | 107.3° | 102.7° |
| C14 | C15 | H11 | 110.9° | 110.5° |
| C14 | C15 | H12 | 110.9° | 110.5° |
| C15 | C14 | H13 | 110.0° | 110.8° |
| C15 | C14 | H14 | 110.0° | 110.8° |
| C15 | C11 | N10 | 119.2° | 110.1° |
| C15 | C11 | C12 | 105.9° | 106.6° |
| C15 | C11 | H10 | 105.8° | 110.1° |
| C11 | C15 | H11 | 110.9° | 110.5° |
| C11 | C15 | H12 | 110.9° | 110.5° |
| N6 | C1 | C2 | 119.4° | 118.7° |
| C1 | N6 | C5 | 121.9° | 121.0° |
| N6 | C1 | H20 | 120.3° | 120.6° |
| C1 | C2 | N7 | 122.6° | 121.2° |
| C1 | C2 | C3 | 117.8° | 118.8° |
| C2 | C1 | H20 | 120.3° | 120.7° |
| N6 | C5 | N4 | 122.6° | 122.2° |
| N6 | C5 | H19 | 118.7° | 118.9° |
| C2 | N7 | C8 | 119.5° | 118.6° |
| N7 | C2 | C3 | 119.6° | 120.0° |
| N7 | C8 | O18 | 120.5° | 120.3° |
| N7 | C8 | C9 | 122.9° | 119.4° |
| C2 | C3 | N4 | 118.1° | 118.8° |
| C2 | C3 | N10 | 120.8° | 120.5° |
| C5 | N4 | C3 | 120.3° | 120.5° |
| N4 | C5 | H19 | 118.7° | 118.8° |
| O18 | C8 | C9 | 116.5° | 120.3° |
| C8 | C9 | N10 | 116.5° | 110.3° |
| C8 | C9 | H4 | 111.0° | 109.3° |
| N4 | C3 | N10 | 121.1° | 120.7° |
| C3 | N10 | C9 | 120.4° | 112.4° |
| C3 | N10 | C11 | 118.9° | 111.0° |
| C14 | C13 | C12 | 106.4° | 104.2° |
| C13 | C14 | H13 | 110.0° | 110.7° |
| C13 | C14 | H14 | 110.0° | 110.8° |
| C14 | C13 | H15 | 110.2° | 110.5° |
| C14 | C13 | H16 | 110.2° | 110.5° |
| C9 | N10 | C11 | 120.7° | 111.0° |
| N10 | C9 | H4 | 111.0° | 109.3° |
| N10 | C11 | C12 | 113.3° | 110.0° |
| N10 | C11 | H10 | 106.0° | 110.0° |
| C11 | C12 | C13 | 105.6° | 106.6° |
| C12 | C11 | H10 | 105.6° | 110.0° |
| C11 | C12 | H17 | 110.4° | 110.0° |
| C11 | C12 | H18 | 110.4° | 110.0° |
| C12 | C13 | H15 | 110.2° | 110.5° |
| C12 | C13 | H16 | 110.2° | 110.5° |
| C13 | C12 | H17 | 110.4° | 110.1° |
| C13 | C12 | H18 | 110.4° | 110.1° |
| H1 | C19 | H2 | 109.5° | 109.5° |
| H1 | C19 | H3 | 109.4° | 109.4° |
| H2 | C19 | H3 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 110.5° |
| H13 | C14 | H14 | 109.5° | 110.8° |
| H15 | C13 | H16 | 109.4° | 110.5° |
| H17 | C12 | H18 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C9 | H5 | 120.9° | 120.0° |
| C17 | C16 | C9 | H6 | 120.9° | 120.1° |
| C17 | C16 | C9 | C8 | 64.3° | 62.3° |
| C17 | C16 | C9 | N10 | 58.1° | 176.8° |
| C17 | C16 | C9 | H4 | 178.0° | 57.3° |
| C17 | C16 | H5 | H6 | 117.2° | 120.1° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C16 | C17 | H7 | H9 | 120.0° | 120.0° |
| C16 | C17 | H8 | H9 | 119.9° | 120.1° |
| C16 | C9 | C8 | N7 | 108.9° | 83.8° |
| C16 | C9 | C8 | O18 | 67.3° | 96.5° |
| C16 | C9 | C8 | N10 | 114.7° | 120.3° |
| C16 | C9 | C8 | H4 | 116.9° | 119.5° |
| C16 | C9 | N10 | C3 | 107.0° | 70.7° |
| C16 | C9 | N10 | H4 | 119.2° | 119.5° |
| C16 | C9 | N10 | C11 | 72.6° | 54.2° |
| C9 | C16 | H5 | H6 | 117.2° | 120.0° |
| C9 | C16 | C17 | H7 | 180.0° | 54.2° |
| C9 | C16 | C17 | H8 | 60.0° | 65.7° |
| C9 | C16 | C17 | H9 | 60.0° | 174.3° |
| C19 | N7 | C2 | C1 | 1.3° | 12.8° |
| C19 | N7 | C2 | C8 | 178.7° | 180.0° |
| C19 | N7 | C2 | C3 | 179.8° | 167.3° |
| C19 | N7 | C8 | O18 | 0.4° | 5.8° |
| C19 | N7 | C8 | C9 | 176.4° | 174.4° |
| N7 | C19 | H1 | H2 | 120.0° | 120.0° |
| N7 | C19 | H1 | H3 | 120.0° | 119.9° |
| N7 | C19 | H2 | H3 | 120.0° | 120.1° |
| C14 | C15 | C11 | H11 | 119.1° | 118.7° |
| C14 | C15 | C11 | H12 | 119.1° | 118.7° |
| C15 | C14 | C13 | H13 | 119.7° | 118.3° |
| C15 | C14 | C13 | H14 | 119.6° | 118.3° |
| C14 | C15 | C11 | N10 | 162.8° | 142.9° |
| C14 | C15 | C11 | C12 | 33.7° | 23.6° |
| C15 | C14 | C13 | C12 | 8.4° | 37.9° |
| C14 | C15 | C11 | H10 | 78.1° | 95.7° |
| C14 | C15 | H11 | H12 | 122.7° | 122.5° |
| C15 | C14 | H13 | H14 | 120.9° | 123.4° |
| C15 | C14 | C13 | H15 | 111.1° | 80.8° |
| C15 | C14 | C13 | H16 | 127.9° | 156.6° |
| C15 | C11 | N10 | C3 | 83.9° | 175.9° |
| C11 | C15 | C14 | C13 | 25.9° | 37.9° |
| C15 | C11 | N10 | C9 | 95.7° | 50.2° |
| C15 | C11 | N10 | C12 | 125.7° | 117.2° |
| C15 | C11 | N10 | H10 | 119.0° | 121.4° |
| C15 | C11 | C12 | H10 | 111.9° | 119.3° |
| C15 | C11 | C12 | C13 | 29.0° | 0.0° |
| C11 | C15 | H11 | H12 | 122.7° | 122.7° |
| C11 | C15 | C14 | H13 | 145.6° | 156.2° |
| C11 | C15 | C14 | H14 | 93.7° | 80.4° |
| C15 | C11 | C12 | H17 | 148.3° | 119.3° |
| C15 | C11 | C12 | H18 | 90.4° | 119.3° |
| N6 | C1 | C2 | H20 | 180.0° | 180.0° |
| N6 | C1 | C2 | N7 | 179.6° | 179.2° |
| N6 | C1 | C2 | C3 | 1.1° | 0.7° |
| C1 | N6 | C5 | N4 | 0.2° | 0.5° |
| C1 | N6 | C5 | H19 | 179.7° | 179.6° |
| C2 | C1 | N6 | C5 | 0.8° | 0.1° |
| C1 | C2 | N7 | C3 | 178.5° | 179.9° |
| C1 | C2 | N7 | C8 | 179.9° | 167.2° |
| C1 | C2 | C3 | N4 | 0.8° | 1.2° |
| C1 | C2 | C3 | N10 | 179.7° | 177.2° |
| N6 | C5 | N4 | H19 | 180.0° | 179.9° |
| N6 | C5 | N4 | C3 | 0.0° | 0.0° |
| C5 | N6 | C1 | H20 | 179.2° | 179.9° |
| C2 | N7 | C8 | O18 | 178.3° | 174.1° |
| C2 | N7 | C8 | C9 | 2.3° | 5.6° |
| N7 | C2 | C3 | N4 | 179.4° | 178.7° |
| N7 | C2 | C3 | N10 | 1.7° | 2.9° |
| C2 | N7 | C19 | H1 | 180.0° | 0.1° |
| C2 | N7 | C19 | H2 | 60.0° | 120.0° |
| C2 | N7 | C19 | H3 | 60.0° | 120.0° |
| N7 | C2 | C1 | H20 | 0.4° | 0.9° |
| C8 | N7 | C2 | C3 | 1.6° | 12.7° |
| N7 | C8 | O18 | C9 | 176.3° | 179.7° |
| N7 | C8 | C9 | N10 | 5.7° | 36.5° |
| C8 | N7 | C19 | H1 | 1.3° | 179.9° |
| C8 | N7 | C19 | H2 | 121.3° | 60.0° |
| C8 | N7 | C19 | H3 | 118.6° | 60.0° |
| N7 | C8 | C9 | H4 | 134.1° | 156.7° |
| C2 | C3 | N4 | C5 | 0.3° | 0.9° |
| C2 | C3 | N4 | N10 | 178.9° | 178.4° |
| C2 | C3 | N10 | C9 | 2.0° | 35.2° |
| C2 | C3 | N10 | C11 | 178.4° | 160.1° |
| C3 | C2 | C1 | H20 | 178.9° | 179.2° |
| C5 | N4 | C3 | N10 | 179.2° | 177.5° |
| O18 | C8 | C9 | N10 | 178.1° | 143.2° |
| O18 | C8 | C9 | H4 | 49.6° | 23.0° |
| C8 | C9 | N10 | C3 | 5.5° | 49.6° |
| C8 | C9 | N10 | H4 | 128.4° | 120.2° |
| C8 | C9 | N10 | C11 | 174.9° | 174.5° |
| C8 | C9 | C16 | H5 | 56.6° | 57.6° |
| C8 | C9 | C16 | H6 | 174.9° | 177.6° |
| N4 | C3 | N10 | C9 | 176.9° | 146.4° |
| N4 | C3 | N10 | C11 | 2.7° | 21.5° |
| C3 | N4 | C5 | H19 | 180.0° | 179.9° |
| C3 | N10 | C9 | C11 | 179.6° | 124.9° |
| C3 | N10 | C11 | C12 | 150.4° | 66.9° |
| C3 | N10 | C9 | H4 | 133.8° | 169.8° |
| C3 | N10 | C11 | H10 | 35.1° | 54.5° |
| C14 | C13 | C12 | C11 | 12.4° | 23.6° |
| C14 | C13 | C12 | H15 | 119.5° | 118.7° |
| C14 | C13 | C12 | H16 | 119.5° | 118.7° |
| C13 | C14 | C15 | H11 | 145.0° | 80.8° |
| C13 | C14 | C15 | H12 | 93.1° | 156.6° |
| C13 | C14 | H13 | H14 | 121.0° | 123.3° |
| C14 | C13 | H15 | H16 | 121.4° | 122.6° |
| C14 | C13 | C12 | H17 | 131.8° | 95.6° |
| C14 | C13 | C12 | H18 | 107.0° | 142.9° |
| C9 | N10 | C11 | C12 | 30.0° | 167.4° |
| N10 | C9 | C16 | H5 | 178.9° | 63.2° |
| N10 | C9 | C16 | H6 | 62.8° | 56.8° |
| C9 | N10 | C11 | H10 | 145.3° | 71.2° |
| N10 | C11 | C12 | H10 | 115.6° | 121.3° |
| N10 | C11 | C12 | C13 | 161.5° | 119.3° |
| C11 | N10 | C9 | H4 | 46.6° | 65.3° |
| N10 | C11 | C15 | H11 | 78.1° | 24.2° |
| N10 | C11 | C15 | H12 | 43.8° | 98.4° |
| N10 | C11 | C12 | H17 | 79.2° | 121.4° |
| N10 | C11 | C12 | H18 | 42.1° | 0.0° |
| C11 | C12 | C13 | H17 | 119.4° | 119.3° |
| C11 | C12 | C13 | H18 | 119.4° | 119.3° |
| C12 | C11 | C15 | H11 | 152.8° | 95.1° |
| C12 | C11 | C15 | H12 | 85.4° | 142.3° |
| C11 | C12 | C13 | H15 | 131.9° | 95.1° |
| C11 | C12 | C13 | H16 | 107.1° | 142.3° |
| C11 | C12 | H17 | H18 | 121.8° | 121.4° |
| C13 | C12 | C11 | H10 | 82.9° | 119.3° |
| C12 | C13 | C14 | H13 | 128.0° | 156.3° |
| C12 | C13 | C14 | H14 | 111.3° | 80.4° |
| C12 | C13 | H15 | H16 | 121.4° | 122.5° |
| C13 | C12 | H17 | H18 | 121.8° | 121.5° |
| H1 | C19 | H2 | H3 | 120.0° | 120.0° |
| H4 | C9 | C16 | H5 | 61.1° | 177.2° |
| H4 | C9 | C16 | H6 | 57.2° | 62.8° |
| H5 | C16 | C17 | H7 | 59.1° | 174.2° |
| H5 | C16 | C17 | H8 | 60.9° | 54.2° |
| H5 | C16 | C17 | H9 | 179.1° | 65.8° |
| H6 | C16 | C17 | H7 | 59.1° | 65.8° |
| H6 | C16 | C17 | H8 | 179.1° | 174.3° |
| H6 | C16 | C17 | H9 | 60.9° | 54.2° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | C15 | H11 | 41.0° | 145.6° |
| H10 | C11 | C15 | H12 | 162.9° | 23.0° |
| H10 | C11 | C12 | H17 | 36.4° | 0.1° |
| H10 | C11 | C12 | H18 | 157.6° | 121.4° |
| H11 | C15 | C14 | H13 | 95.3° | 37.5° |
| H11 | C15 | C14 | H14 | 25.3° | 160.9° |
| H12 | C15 | C14 | H13 | 26.6° | 85.1° |
| H12 | C15 | C14 | H14 | 147.2° | 38.3° |
| H13 | C14 | C13 | H15 | 8.5° | 37.6° |
| H13 | C14 | C13 | H16 | 112.4° | 85.1° |
| H14 | C14 | C13 | H15 | 129.2° | 160.9° |
| H14 | C14 | C13 | H16 | 8.3° | 38.3° |
| H15 | C13 | C12 | H17 | 108.7° | 145.6° |
| H15 | C13 | C12 | H18 | 12.5° | 24.2° |
| H16 | C13 | C12 | H17 | 12.2° | 23.1° |
| H16 | C13 | C12 | H18 | 133.4° | 98.4° |
