X1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| N4 | C5 | sing | 1.39Å | 1.38Å | |
| N6 | C5 | doub | 1.30Å | 1.29Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | S28 | sing | 1.71Å | 1.70Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| S28 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | sing | 1.47Å | 1.49Å | |
| N10 | C27 | sing | 1.48Å | 1.47Å | |
| N10 | C11 | sing | 1.48Å | 1.49Å | |
| C27 | C12 | sing | 1.52Å | 1.49Å | |
| C11 | C12 | sing | 1.52Å | 1.54Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.51Å | |
| C16 | N15 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.55Å | 1.56Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.48Å | 1.48Å | |
| N15 | C17 | sing | 1.38Å | 1.39Å | |
| C19 | N21 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | N26 | sing | 1.36Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.34Å | 1.33Å | Aromatic |
| N26 | C22 | sing | 1.37Å | 1.38Å | Aromatic |
| N26 | N25 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | N23 | doub | 1.33Å | 1.33Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.31Å | Aromatic |
| N23 | C24 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N4 | 118.9° | 120.0° |
| C3 | C2 | O1 | 118.1° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.4° |
| C2 | C3 | H1 | 109.4° | 109.4° |
| N4 | C2 | O1 | 122.9° | 120.0° |
| C2 | N4 | C5 | 121.9° | 120.0° |
| C2 | N4 | H4 | 119.1° | 120.0° |
| N4 | C5 | N6 | 126.4° | 125.0° |
| N4 | C5 | S28 | 122.9° | 124.9° |
| C5 | N4 | H4 | 119.0° | 120.0° |
| C5 | N6 | C7 | 115.5° | 116.9° |
| N6 | C5 | S28 | 110.5° | 110.1° |
| N6 | C7 | C8 | 115.0° | 114.6° |
| N6 | C7 | H5 | 122.5° | 122.7° |
| C5 | S28 | C8 | 91.1° | 90.3° |
| C7 | C8 | S28 | 107.9° | 108.1° |
| C7 | C8 | C9 | 131.1° | 126.0° |
| C8 | C7 | H5 | 122.5° | 122.7° |
| S28 | C8 | C9 | 120.9° | 126.0° |
| C8 | C9 | N10 | 113.2° | 109.5° |
| C8 | C9 | H6 | 108.6° | 109.4° |
| C8 | C9 | H7 | 108.5° | 109.5° |
| C9 | N10 | C27 | 117.3° | 111.0° |
| C9 | N10 | C11 | 125.2° | 111.0° |
| N10 | C9 | H6 | 108.5° | 109.5° |
| N10 | C9 | H7 | 108.5° | 109.5° |
| C27 | N10 | C11 | 88.0° | 88.2° |
| N10 | C27 | C12 | 88.2° | 87.5° |
| N10 | C27 | H21 | 114.5° | 113.6° |
| N10 | C27 | H22 | 114.5° | 113.5° |
| N10 | C11 | C12 | 85.5° | 87.5° |
| N10 | C11 | H8 | 115.1° | 113.6° |
| N10 | C11 | H9 | 115.1° | 113.6° |
| C27 | C12 | C11 | 85.0° | 85.1° |
| C27 | C12 | C16 | 113.9° | 117.0° |
| C27 | C12 | C13 | 114.1° | 116.5° |
| C12 | C27 | H21 | 114.5° | 113.6° |
| C12 | C27 | H22 | 114.5° | 113.5° |
| C11 | C12 | C16 | 128.2° | 117.0° |
| C11 | C12 | C13 | 118.1° | 116.5° |
| C12 | C11 | H8 | 115.1° | 113.5° |
| C12 | C11 | H9 | 115.1° | 113.5° |
| C16 | C12 | C13 | 98.0° | 104.6° |
| C12 | C16 | N15 | 101.9° | 106.8° |
| C12 | C16 | H14 | 111.3° | 110.0° |
| C12 | C16 | H15 | 111.3° | 110.0° |
| C12 | C13 | C14 | 97.4° | 101.4° |
| C12 | C13 | H10 | 112.4° | 111.0° |
| C12 | C13 | H11 | 112.4° | 111.1° |
| C16 | N15 | C14 | 104.8° | 108.7° |
| C16 | N15 | C17 | 129.8° | 125.7° |
| N15 | C16 | H14 | 111.3° | 110.0° |
| N15 | C16 | H15 | 111.3° | 109.9° |
| C13 | C14 | N15 | 106.4° | 105.0° |
| C14 | C13 | H10 | 112.4° | 111.0° |
| C14 | C13 | H11 | 112.4° | 111.1° |
| C13 | C14 | H13 | 110.2° | 110.4° |
| C13 | C14 | H12 | 110.2° | 110.4° |
| C20 | C19 | C18 | 118.7° | 119.7° |
| C20 | C19 | N21 | 118.0° | 119.8° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C20 | H17 | 109.5° | 109.4° |
| C19 | C20 | H19 | 109.4° | 109.5° |
| C19 | C18 | C17 | 118.3° | 119.0° |
| C18 | C19 | N21 | 123.3° | 120.5° |
| C19 | C18 | H16 | 120.9° | 120.5° |
| C18 | C17 | N15 | 121.8° | 120.6° |
| C18 | C17 | N26 | 116.6° | 118.8° |
| C17 | C18 | H16 | 120.9° | 120.5° |
| C14 | N15 | C17 | 125.4° | 125.6° |
| N15 | C14 | H13 | 110.2° | 110.3° |
| N15 | C14 | H12 | 110.2° | 110.4° |
| N15 | C17 | N26 | 121.6° | 120.6° |
| C19 | N21 | C22 | 119.9° | 121.2° |
| C17 | N26 | C22 | 121.9° | 120.1° |
| C17 | N26 | N25 | 134.5° | 133.4° |
| N21 | C22 | N26 | 120.0° | 120.5° |
| N21 | C22 | N23 | 131.2° | 132.4° |
| C22 | N26 | N25 | 103.6° | 106.5° |
| N26 | C22 | N23 | 108.7° | 107.1° |
| N26 | N25 | C24 | 109.2° | 107.1° |
| C22 | N23 | C24 | 109.6° | 109.8° |
| N25 | C24 | N23 | 108.8° | 109.6° |
| N25 | C24 | H20 | 125.6° | 125.2° |
| N23 | C24 | H20 | 125.6° | 125.2° |
| H3 | C3 | H2 | 109.4° | 109.5° |
| H3 | C3 | H1 | 109.5° | 109.5° |
| H2 | C3 | H1 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 112.8° |
| H14 | C16 | H15 | 109.5° | 110.0° |
| H21 | C27 | H22 | 109.5° | 112.8° |
| H6 | C9 | H7 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 110.9° |
| H13 | C14 | H12 | 109.5° | 110.3° |
| H18 | C20 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H17 | C20 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N4 | O1 | 179.8° | 179.6° |
| C3 | C2 | N4 | C5 | 177.9° | 179.7° |
| C2 | C3 | H3 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | H1 | 120.0° | 120.0° |
| C2 | C3 | H2 | H1 | 120.0° | 119.9° |
| C3 | C2 | N4 | H4 | 2.1° | 0.4° |
| C2 | N4 | C5 | H4 | 180.0° | 179.9° |
| C2 | N4 | C5 | N6 | 167.0° | 0.4° |
| C2 | N4 | C5 | S28 | 9.3° | 179.9° |
| N4 | C2 | C3 | H3 | 179.8° | 89.9° |
| N4 | C2 | C3 | H2 | 60.2° | 150.0° |
| N4 | C2 | C3 | H1 | 59.8° | 30.0° |
| O1 | C2 | N4 | C5 | 1.9° | 0.1° |
| O1 | C2 | C3 | H3 | 0.0° | 89.7° |
| O1 | C2 | C3 | H2 | 120.0° | 30.3° |
| O1 | C2 | C3 | H1 | 120.0° | 150.3° |
| O1 | C2 | N4 | H4 | 178.1° | 180.0° |
| N4 | C5 | N6 | S28 | 176.7° | 179.8° |
| N4 | C5 | N6 | C7 | 176.7° | 179.7° |
| N4 | C5 | S28 | C8 | 176.8° | 180.0° |
| C5 | N6 | C7 | C8 | 0.1° | 0.4° |
| N6 | C5 | S28 | C8 | 0.0° | 0.2° |
| C5 | N6 | C7 | H5 | 179.9° | 179.8° |
| N6 | C5 | N4 | H4 | 13.0° | 179.7° |
| C7 | N6 | C5 | S28 | 0.0° | 0.0° |
| N6 | C7 | C8 | H5 | 180.0° | 179.5° |
| N6 | C7 | C8 | S28 | 0.1° | 0.5° |
| N6 | C7 | C8 | C9 | 176.7° | 179.5° |
| C5 | S28 | C8 | C7 | 0.0° | 0.4° |
| C5 | S28 | C8 | C9 | 177.0° | 179.6° |
| S28 | C5 | N4 | H4 | 170.7° | 0.0° |
| C7 | C8 | S28 | C9 | 177.0° | 180.0° |
| C7 | C8 | C9 | N10 | 74.8° | 90.0° |
| C7 | C8 | C9 | H6 | 164.7° | 150.0° |
| C7 | C8 | C9 | H7 | 45.7° | 30.0° |
| S28 | C8 | C9 | N10 | 101.4° | 90.0° |
| S28 | C8 | C7 | H5 | 179.9° | 180.0° |
| S28 | C8 | C9 | H6 | 19.1° | 30.1° |
| S28 | C8 | C9 | H7 | 138.0° | 150.0° |
| C8 | C9 | N10 | H6 | 120.6° | 120.0° |
| C8 | C9 | N10 | H7 | 120.5° | 120.0° |
| C8 | C9 | N10 | C27 | 16.9° | 170.0° |
| C8 | C9 | N10 | C11 | 91.5° | 93.6° |
| C9 | C8 | C7 | H5 | 3.3° | 0.0° |
| C8 | C9 | H6 | H7 | 118.3° | 120.0° |
| C9 | N10 | C27 | C11 | 129.1° | 111.8° |
| C9 | N10 | C27 | C12 | 157.0° | 137.6° |
| C9 | N10 | C11 | C12 | 149.4° | 137.6° |
| C9 | N10 | C11 | H8 | 33.7° | 22.9° |
| C9 | N10 | C11 | H9 | 94.9° | 107.8° |
| C9 | N10 | C27 | H21 | 86.8° | 107.8° |
| C9 | N10 | C27 | H22 | 40.8° | 22.9° |
| N10 | C9 | H6 | H7 | 118.3° | 120.0° |
| N10 | C27 | C12 | H21 | 116.2° | 114.7° |
| N10 | C27 | C12 | H22 | 116.2° | 114.6° |
| C27 | N10 | C11 | C12 | 26.9° | 25.7° |
| N10 | C27 | C12 | C16 | 103.1° | 92.9° |
| N10 | C27 | C12 | C13 | 145.5° | 142.3° |
| C27 | N10 | C11 | H8 | 88.8° | 88.9° |
| C27 | N10 | C11 | H9 | 142.6° | 140.3° |
| N10 | C27 | H21 | H22 | 130.1° | 131.0° |
| C27 | N10 | C9 | H6 | 137.5° | 50.0° |
| C27 | N10 | C9 | H7 | 103.6° | 70.0° |
| N10 | C11 | C12 | H8 | 115.7° | 114.7° |
| N10 | C11 | C12 | H9 | 115.7° | 114.7° |
| N10 | C11 | C12 | C16 | 90.3° | 92.8° |
| N10 | C11 | C12 | C13 | 141.2° | 142.3° |
| N10 | C11 | H8 | H9 | 131.4° | 131.1° |
| C11 | N10 | C27 | H21 | 144.0° | 140.4° |
| C11 | N10 | C27 | H22 | 88.4° | 88.9° |
| C11 | N10 | C9 | H6 | 29.0° | 146.4° |
| C11 | N10 | C9 | H7 | 147.9° | 26.4° |
| C27 | C12 | C11 | C16 | 116.7° | 117.9° |
| C27 | C12 | C11 | C13 | 114.8° | 117.2° |
| C27 | C12 | C16 | C13 | 121.0° | 130.6° |
| C27 | C12 | C16 | N15 | 68.3° | 109.9° |
| C27 | C12 | C13 | C14 | 69.1° | 97.0° |
| C27 | C12 | C11 | H8 | 89.2° | 89.7° |
| C27 | C12 | C11 | H9 | 142.1° | 139.7° |
| C27 | C12 | C16 | H14 | 173.0° | 130.7° |
| C27 | C12 | C16 | H15 | 50.5° | 9.4° |
| C12 | C27 | H21 | H22 | 130.1° | 131.0° |
| C27 | C12 | C13 | H10 | 48.9° | 21.0° |
| C27 | C12 | C13 | H11 | 172.9° | 144.9° |
| C11 | C12 | C16 | C13 | 135.8° | 130.6° |
| C11 | C12 | C16 | N15 | 171.5° | 151.3° |
| C11 | C12 | C13 | C14 | 166.7° | 164.8° |
| C12 | C11 | H8 | H9 | 131.4° | 130.9° |
| C11 | C12 | C16 | H14 | 69.8° | 31.9° |
| C11 | C12 | C16 | H15 | 52.7° | 89.4° |
| C11 | C12 | C27 | H21 | 143.0° | 139.8° |
| C11 | C12 | C27 | H22 | 89.4° | 89.6° |
| C11 | C12 | C13 | H10 | 48.7° | 77.1° |
| C11 | C12 | C13 | H11 | 75.4° | 46.7° |
| C12 | C16 | N15 | H14 | 118.8° | 119.4° |
| C12 | C16 | N15 | H15 | 118.8° | 119.4° |
| C16 | C12 | C13 | C14 | 51.7° | 33.9° |
| C12 | C16 | N15 | C14 | 30.2° | 2.1° |
| C12 | C16 | N15 | C17 | 148.0° | 177.8° |
| C16 | C12 | C11 | H8 | 154.1° | 152.4° |
| C16 | C12 | C11 | H9 | 25.4° | 21.8° |
| C12 | C16 | H14 | H15 | 123.5° | 121.3° |
| C16 | C12 | C27 | H21 | 13.1° | 21.8° |
| C16 | C12 | C27 | H22 | 140.7° | 152.5° |
| C16 | C12 | C13 | H10 | 169.7° | 151.9° |
| C16 | C12 | C13 | H11 | 66.3° | 84.2° |
| C13 | C12 | C16 | N15 | 52.7° | 20.7° |
| C12 | C13 | C14 | H10 | 118.0° | 118.0° |
| C12 | C13 | C14 | H11 | 118.0° | 118.1° |
| C12 | C13 | C14 | N15 | 35.0° | 35.5° |
| C13 | C12 | C11 | H8 | 25.6° | 27.6° |
| C13 | C12 | C11 | H9 | 103.1° | 103.0° |
| C13 | C12 | C16 | H14 | 66.1° | 98.7° |
| C13 | C12 | C16 | H15 | 171.5° | 140.0° |
| C13 | C12 | C27 | H21 | 98.3° | 103.0° |
| C13 | C12 | C27 | H22 | 29.3° | 27.7° |
| C12 | C13 | H10 | H11 | 125.7° | 124.0° |
| C12 | C13 | C14 | H13 | 84.5° | 83.3° |
| C12 | C13 | C14 | H12 | 154.5° | 154.5° |
| C16 | N15 | C14 | C13 | 2.9° | 23.9° |
| C16 | N15 | C17 | C18 | 0.2° | 0.3° |
| C16 | N15 | C14 | C17 | 178.3° | 179.9° |
| C16 | N15 | C17 | N26 | 179.8° | 180.0° |
| N15 | C16 | H14 | H15 | 123.5° | 121.2° |
| C16 | N15 | C14 | H13 | 116.6° | 95.0° |
| C16 | N15 | C14 | H12 | 122.4° | 142.8° |
| C13 | C14 | N15 | H13 | 119.5° | 118.9° |
| C13 | C14 | N15 | H12 | 119.5° | 119.0° |
| C13 | C14 | N15 | C17 | 178.8° | 156.1° |
| C14 | C13 | H10 | H11 | 125.7° | 124.0° |
| C13 | C14 | H13 | H12 | 121.4° | 122.2° |
| C20 | C19 | C18 | N21 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 179.8° | 179.9° |
| C20 | C19 | N21 | C22 | 179.8° | 179.9° |
| C20 | C19 | C18 | H16 | 0.2° | 0.0° |
| C19 | C20 | H18 | H17 | 120.0° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.1° |
| C19 | C20 | H17 | H19 | 120.0° | 120.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | N15 | 179.9° | 179.7° |
| C19 | C18 | C17 | N26 | 0.1° | 0.1° |
| C18 | C19 | N21 | C22 | 0.6° | 0.1° |
| C18 | C19 | C20 | H18 | 179.2° | 90.0° |
| C18 | C19 | C20 | H17 | 60.8° | 150.0° |
| C18 | C19 | C20 | H19 | 59.2° | 30.1° |
| C18 | C17 | N15 | C14 | 178.1° | 179.6° |
| C18 | C17 | N15 | N26 | 180.0° | 179.6° |
| C17 | C18 | C19 | N21 | 0.6° | 0.0° |
| C18 | C17 | N26 | C22 | 0.3° | 0.1° |
| C18 | C17 | N26 | N25 | 179.9° | 180.0° |
| C14 | N15 | C17 | N26 | 1.9° | 0.0° |
| C14 | N15 | C16 | H14 | 88.6° | 121.5° |
| C14 | N15 | C16 | H15 | 149.0° | 117.3° |
| N15 | C14 | C13 | H10 | 152.9° | 153.5° |
| N15 | C14 | C13 | H11 | 83.0° | 82.6° |
| N15 | C14 | H13 | H12 | 121.4° | 122.2° |
| N15 | C17 | N26 | C22 | 179.7° | 179.7° |
| N15 | C17 | N26 | N25 | 0.1° | 0.3° |
| C17 | N15 | C16 | H14 | 93.3° | 58.5° |
| C17 | N15 | C16 | H15 | 29.2° | 62.8° |
| N15 | C17 | C18 | H16 | 0.1° | 0.3° |
| C17 | N15 | C14 | H13 | 61.6° | 85.1° |
| C17 | N15 | C14 | H12 | 59.3° | 37.1° |
| C19 | N21 | C22 | N26 | 0.1° | 0.1° |
| C19 | N21 | C22 | N23 | 179.5° | 179.9° |
| N21 | C19 | C18 | H16 | 179.4° | 180.0° |
| N21 | C19 | C20 | H18 | 0.0° | 89.9° |
| N21 | C19 | C20 | H17 | 120.0° | 30.1° |
| N21 | C19 | C20 | H19 | 120.0° | 150.0° |
| C17 | N26 | C22 | N21 | 0.3° | 0.1° |
| C17 | N26 | C22 | N25 | 179.7° | 180.0° |
| C17 | N26 | C22 | N23 | 180.0° | 180.0° |
| C17 | N26 | N25 | C24 | 179.9° | 180.0° |
| N26 | C17 | C18 | H16 | 179.9° | 180.0° |
| N21 | C22 | N26 | N23 | 179.7° | 179.9° |
| N21 | C22 | N26 | N25 | 180.0° | 179.9° |
| N21 | C22 | N23 | C24 | 179.7° | 179.9° |
| C22 | N26 | N25 | C24 | 0.5° | 0.0° |
| N26 | C22 | N23 | C24 | 0.0° | 0.0° |
| N25 | N26 | C22 | N23 | 0.3° | 0.1° |
| N26 | N25 | C24 | N23 | 0.5° | 0.0° |
| N26 | N25 | C24 | H20 | 179.5° | 180.0° |
| C22 | N23 | C24 | N25 | 0.3° | 0.0° |
| C22 | N23 | C24 | H20 | 179.7° | 180.0° |
| N25 | C24 | N23 | H20 | 180.0° | 180.0° |
| H3 | C3 | H2 | H1 | 120.0° | 120.0° |
| H10 | C13 | C14 | H13 | 33.4° | 34.7° |
| H10 | C13 | C14 | H12 | 87.5° | 87.5° |
| H11 | C13 | C14 | H13 | 157.5° | 158.6° |
| H11 | C13 | C14 | H12 | 36.5° | 36.4° |
| H18 | C20 | H17 | H19 | 120.0° | 120.0° |
