36D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C7 | sing | 1.53Å | 1.51Å | |
| O1 | C7 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | S1 | sing | 1.76Å | 1.64Å | Aromatic |
| C3 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.64Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.27Å | |
| N2 | C9 | sing | 1.46Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C13 | sing | 1.51Å | 1.63Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | O4 | sing | 1.34Å | 1.27Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 109.7° | 109.5° |
| N1 | C1 | C7 | 111.6° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 110.9° |
| N1 | C1 | H4 | 110.8° | 109.5° |
| C2 | C1 | C7 | 104.6° | 109.4° |
| C1 | C2 | C3 | 106.2° | 109.5° |
| C2 | C1 | H4 | 110.0° | 109.5° |
| C1 | C2 | H6 | 110.3° | 109.5° |
| C1 | C2 | H7 | 110.3° | 109.5° |
| C1 | C7 | O1 | 107.9° | 109.5° |
| C1 | C7 | C8 | 117.2° | 109.4° |
| C7 | C1 | H4 | 110.0° | 109.5° |
| C1 | C7 | H11 | 110.1° | 109.5° |
| O1 | C7 | C8 | 99.4° | 109.5° |
| C7 | O1 | H5 | 109.5° | 114.0° |
| O1 | C7 | H11 | 111.0° | 109.5° |
| C2 | C3 | S1 | 122.4° | 125.2° |
| C2 | C3 | C6 | 126.6° | 125.2° |
| C3 | C2 | H6 | 110.3° | 109.4° |
| C3 | C2 | H7 | 110.3° | 109.5° |
| S1 | C3 | C6 | 111.1° | 109.6° |
| C3 | S1 | C4 | 93.8° | 91.0° |
| C3 | C6 | C5 | 111.2° | 114.9° |
| C3 | C6 | H10 | 124.4° | 122.5° |
| S1 | C4 | C5 | 107.6° | 109.6° |
| S1 | C4 | H8 | 126.2° | 125.1° |
| C4 | C5 | C6 | 116.3° | 114.9° |
| C5 | C4 | H8 | 126.2° | 125.3° |
| C4 | C5 | H9 | 121.9° | 122.5° |
| C6 | C5 | H9 | 121.8° | 122.6° |
| C5 | C6 | H10 | 124.4° | 122.5° |
| C7 | C8 | O2 | 114.4° | 120.0° |
| C7 | C8 | N2 | 131.3° | 120.0° |
| C8 | C7 | H11 | 110.7° | 109.5° |
| O2 | C8 | N2 | 114.2° | 120.0° |
| C8 | N2 | C9 | 126.0° | 120.0° |
| C8 | N2 | H12 | 117.0° | 120.0° |
| N2 | C9 | C10 | 107.9° | 109.5° |
| N2 | C9 | C13 | 120.6° | 109.5° |
| C9 | N2 | H12 | 117.0° | 120.0° |
| N2 | C9 | H13 | 104.6° | 109.5° |
| C10 | C9 | C13 | 113.6° | 109.5° |
| C9 | C10 | C11 | 105.8° | 109.4° |
| C10 | C9 | H13 | 104.6° | 109.5° |
| C9 | C10 | H14 | 110.4° | 109.5° |
| C9 | C10 | H15 | 110.4° | 109.5° |
| C9 | C13 | O3 | 119.5° | 120.0° |
| C9 | C13 | O4 | 119.0° | 120.0° |
| C13 | C9 | H13 | 103.8° | 109.5° |
| C10 | C11 | C12 | 105.6° | 109.4° |
| C11 | C10 | H14 | 110.4° | 109.5° |
| C11 | C10 | H15 | 110.4° | 109.5° |
| C10 | C11 | H16 | 110.4° | 109.5° |
| C10 | C11 | H17 | 110.4° | 109.5° |
| C12 | C11 | H16 | 110.4° | 109.4° |
| C12 | C11 | H17 | 110.4° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| O3 | C13 | O4 | 121.4° | 120.0° |
| C13 | O4 | H21 | 109.5° | 117.1° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H18 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C7 | 119.8° | 120.0° |
| N1 | C1 | C2 | H4 | 122.1° | 120.0° |
| N1 | C1 | C7 | H4 | 123.4° | 120.0° |
| N1 | C1 | C7 | O1 | 77.1° | 60.0° |
| N1 | C1 | C2 | C3 | 82.6° | 64.9° |
| N1 | C1 | C7 | C8 | 33.9° | 60.0° |
| C1 | N1 | H1 | H2 | 120.0° | 123.8° |
| N1 | C1 | C2 | H6 | 36.9° | 55.0° |
| N1 | C1 | C2 | H7 | 157.9° | 175.0° |
| N1 | C1 | C7 | H11 | 161.6° | 180.0° |
| C2 | C1 | C7 | H4 | 118.0° | 120.0° |
| C2 | C1 | C7 | O1 | 41.5° | 60.1° |
| C1 | C2 | C3 | H6 | 119.5° | 120.0° |
| C1 | C2 | C3 | H7 | 119.5° | 120.1° |
| C1 | C2 | C3 | S1 | 122.0° | 90.0° |
| C1 | C2 | C3 | C6 | 58.4° | 89.7° |
| C2 | C1 | C7 | C8 | 152.5° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 176.0° |
| C2 | C1 | N1 | H2 | 60.0° | 60.1° |
| C1 | C2 | H6 | H7 | 121.5° | 120.0° |
| C2 | C1 | C7 | H11 | 79.8° | 60.0° |
| C1 | C7 | O1 | C8 | 122.7° | 119.9° |
| C1 | C7 | O1 | H11 | 120.8° | 120.0° |
| C7 | C1 | C2 | C3 | 157.6° | 175.0° |
| C1 | C7 | C8 | H11 | 127.4° | 120.0° |
| C1 | C7 | C8 | O2 | 120.0° | 115.0° |
| C1 | C7 | C8 | N2 | 63.8° | 65.1° |
| C7 | C1 | N1 | H1 | 64.6° | 64.0° |
| C7 | C1 | N1 | H2 | 55.4° | 59.9° |
| C1 | C7 | O1 | H5 | 124.9° | 59.9° |
| C7 | C1 | C2 | H6 | 82.9° | 65.0° |
| C7 | C1 | C2 | H7 | 38.1° | 54.9° |
| O1 | C7 | C8 | H11 | 116.8° | 120.1° |
| O1 | C7 | C8 | O2 | 4.2° | 5.0° |
| O1 | C7 | C8 | N2 | 179.5° | 175.0° |
| O1 | C7 | C1 | H4 | 159.6° | 180.0° |
| C2 | C3 | S1 | C6 | 179.7° | 179.7° |
| C2 | C3 | S1 | C4 | 179.8° | 180.0° |
| C2 | C3 | C6 | C5 | 179.9° | 179.9° |
| C3 | C2 | C1 | H4 | 39.5° | 55.0° |
| C3 | C2 | H6 | H7 | 121.5° | 120.0° |
| C2 | C3 | C6 | H10 | 0.1° | 0.0° |
| C3 | S1 | C4 | C5 | 0.6° | 0.1° |
| S1 | C3 | C6 | C5 | 0.3° | 0.4° |
| S1 | C3 | C2 | H6 | 2.5° | 150.0° |
| S1 | C3 | C2 | H7 | 118.5° | 30.1° |
| C3 | S1 | C4 | H8 | 179.3° | 180.0° |
| S1 | C3 | C6 | H10 | 179.7° | 179.7° |
| C6 | C3 | S1 | C4 | 0.5° | 0.2° |
| C3 | C6 | C5 | C4 | 0.2° | 0.3° |
| C3 | C6 | C5 | H10 | 180.0° | 179.9° |
| C6 | C3 | C2 | H6 | 177.9° | 30.3° |
| C6 | C3 | C2 | H7 | 61.1° | 150.2° |
| C3 | C6 | C5 | H9 | 179.7° | 179.8° |
| S1 | C4 | C5 | H8 | 180.0° | 179.9° |
| S1 | C4 | C5 | C6 | 0.6° | 0.1° |
| S1 | C4 | C5 | H9 | 179.4° | 179.9° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | H10 | 179.8° | 179.7° |
| C6 | C5 | C4 | H8 | 179.4° | 179.8° |
| C7 | C8 | O2 | N2 | 176.9° | 179.9° |
| C7 | C8 | N2 | C9 | 176.7° | 180.0° |
| C8 | C7 | C1 | H4 | 89.5° | 60.0° |
| C8 | C7 | O1 | H5 | 2.2° | 60.0° |
| C7 | C8 | N2 | H12 | 3.3° | 0.1° |
| O2 | C8 | N2 | C9 | 0.4° | 0.1° |
| O2 | C8 | C7 | H11 | 112.6° | 125.0° |
| O2 | C8 | N2 | H12 | 179.6° | 180.0° |
| C8 | N2 | C9 | H12 | 180.0° | 179.9° |
| C8 | N2 | C9 | C10 | 63.6° | 155.0° |
| C8 | N2 | C9 | C13 | 69.2° | 85.0° |
| N2 | C8 | C7 | H11 | 63.7° | 54.9° |
| C8 | N2 | C9 | H13 | 174.6° | 34.9° |
| N2 | C9 | C10 | C13 | 136.5° | 120.0° |
| N2 | C9 | C10 | H13 | 111.0° | 120.0° |
| N2 | C9 | C13 | H13 | 116.6° | 120.0° |
| N2 | C9 | C10 | C11 | 174.5° | 65.0° |
| N2 | C9 | C13 | O3 | 31.9° | 0.0° |
| N2 | C9 | C13 | O4 | 143.7° | 180.0° |
| N2 | C9 | C10 | H14 | 55.1° | 55.0° |
| N2 | C9 | C10 | H15 | 66.1° | 175.0° |
| C10 | C9 | C13 | H13 | 113.0° | 120.0° |
| C9 | C10 | C11 | H14 | 119.4° | 120.0° |
| C9 | C10 | C11 | H15 | 119.4° | 120.0° |
| C9 | C10 | C11 | C12 | 140.5° | 180.0° |
| C10 | C9 | C13 | O3 | 98.5° | 120.0° |
| C10 | C9 | C13 | O4 | 85.9° | 60.0° |
| C10 | C9 | N2 | H12 | 116.4° | 25.0° |
| C9 | C10 | H14 | H15 | 121.7° | 120.0° |
| C9 | C10 | C11 | H16 | 100.1° | 60.0° |
| C9 | C10 | C11 | H17 | 21.1° | 60.0° |
| C13 | C9 | C10 | C11 | 49.0° | 175.0° |
| C9 | C13 | O3 | O4 | 175.5° | 180.0° |
| C13 | C9 | N2 | H12 | 110.8° | 95.0° |
| C13 | C9 | C10 | H14 | 168.4° | 65.0° |
| C13 | C9 | C10 | H15 | 70.4° | 55.0° |
| C9 | C13 | O4 | H21 | 175.5° | 180.0° |
| C10 | C11 | C12 | H16 | 119.4° | 120.0° |
| C10 | C11 | C12 | H17 | 119.4° | 120.0° |
| C11 | C10 | C9 | H13 | 63.5° | 55.0° |
| C11 | C10 | H14 | H15 | 121.7° | 120.0° |
| C10 | C11 | H16 | H17 | 121.8° | 120.0° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | H19 | 60.0° | 60.0° |
| C10 | C11 | C12 | H20 | 60.0° | 60.0° |
| C12 | C11 | C10 | H14 | 21.1° | 60.0° |
| C12 | C11 | C10 | H15 | 100.1° | 60.0° |
| C12 | C11 | H16 | H17 | 121.8° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| O3 | C13 | C9 | H13 | 148.5° | 120.0° |
| O3 | C13 | O4 | H21 | 0.0° | 0.1° |
| O4 | C13 | C9 | H13 | 27.1° | 60.0° |
| H1 | N1 | C1 | H4 | 58.4° | 56.1° |
| H2 | N1 | C1 | H4 | 178.4° | 179.9° |
| H4 | C1 | C2 | H6 | 159.0° | 175.0° |
| H4 | C1 | C2 | H7 | 80.0° | 65.0° |
| H4 | C1 | C7 | H11 | 38.2° | 59.9° |
| H5 | O1 | C7 | H11 | 114.3° | 180.0° |
| H8 | C4 | C5 | H9 | 0.7° | 0.1° |
| H9 | C5 | C6 | H10 | 0.2° | 0.2° |
| H12 | N2 | C9 | H13 | 5.4° | 145.0° |
| H13 | C9 | C10 | H14 | 55.9° | 175.0° |
| H13 | C9 | C10 | H15 | 177.1° | 65.0° |
| H14 | C10 | C11 | H16 | 140.4° | 180.0° |
| H14 | C10 | C11 | H17 | 98.3° | 60.0° |
| H15 | C10 | C11 | H16 | 19.3° | 60.0° |
| H15 | C10 | C11 | H17 | 140.5° | 180.0° |
| H16 | C11 | C12 | H18 | 60.6° | 60.0° |
| H16 | C11 | C12 | H19 | 179.3° | 180.0° |
| H16 | C11 | C12 | H20 | 59.4° | 60.0° |
| H17 | C11 | C12 | H18 | 60.6° | 60.0° |
| H17 | C11 | C12 | H19 | 59.4° | 60.0° |
| H17 | C11 | C12 | H20 | 179.4° | NaN° |
| H18 | C12 | H19 | H20 | 120.0° | 120.0° |
