Q45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.41Å | |
| O2 | C9 | doub | 1.21Å | 1.23Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N3 | C14 | 117.3° | 121.8° |
| N3 | C13 | C12 | 123.6° | 120.9° |
| N3 | C13 | H12 | 118.2° | 119.5° |
| N3 | C14 | C10 | 123.5° | 120.6° |
| N3 | C14 | H14 | 118.3° | 119.7° |
| C13 | C12 | C11 | 118.4° | 119.3° |
| C12 | C13 | H12 | 118.2° | 119.6° |
| C13 | C12 | H15 | 120.8° | 120.4° |
| C14 | C10 | C11 | 117.8° | 119.1° |
| C14 | C10 | N2 | 119.7° | 120.5° |
| C10 | C14 | H14 | 118.2° | 119.7° |
| C12 | C11 | C10 | 119.3° | 118.3° |
| C11 | C12 | H15 | 120.8° | 120.4° |
| C12 | C11 | H16 | 120.4° | 120.8° |
| C11 | C10 | N2 | 122.0° | 120.5° |
| C10 | C11 | H16 | 120.4° | 120.9° |
| C10 | N2 | C9 | 126.0° | 120.0° |
| C10 | N2 | H13 | 117.0° | 120.0° |
| O2 | C9 | N2 | 124.2° | 120.0° |
| O2 | C9 | C8 | 121.0° | 120.0° |
| N2 | C9 | C8 | 114.8° | 120.0° |
| C9 | N2 | H13 | 117.0° | 119.9° |
| C9 | C8 | N1 | 110.6° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.4° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C7 | C6 | C5 | 111.0° | 109.2° |
| C6 | C7 | N1 | 111.3° | 109.5° |
| C7 | C6 | H6 | 109.1° | 109.5° |
| C7 | C6 | H7 | 109.1° | 109.5° |
| C6 | C7 | H8 | 109.0° | 109.5° |
| C6 | C7 | H9 | 109.0° | 109.4° |
| C6 | C5 | C4 | 112.1° | 109.2° |
| C6 | C5 | H4 | 108.8° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.6° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| C5 | C6 | H7 | 109.1° | 109.5° |
| C8 | N1 | C7 | 110.5° | 111.0° |
| C8 | N1 | C3 | 114.4° | 111.0° |
| N1 | C8 | H10 | 109.2° | 109.4° |
| N1 | C8 | H11 | 109.2° | 109.5° |
| C7 | N1 | C3 | 111.0° | 111.2° |
| N1 | C7 | H8 | 109.0° | 109.5° |
| N1 | C7 | H9 | 109.0° | 109.5° |
| N1 | C3 | C4 | 109.9° | 109.5° |
| N1 | C3 | C2 | 115.7° | 109.5° |
| N1 | C3 | H17 | 105.9° | 109.5° |
| C | S | O1 | 108.2° | 110.6° |
| C | S | N | 107.7° | 104.5° |
| C | S | O | 108.1° | 110.6° |
| S | C | H23 | 109.5° | 109.5° |
| S | C | H24 | 109.5° | 109.5° |
| S | C | H25 | 109.5° | 109.5° |
| O1 | S | N | 106.9° | 104.3° |
| O1 | S | O | 118.7° | 121.0° |
| C2 | C1 | N | 109.4° | 109.4° |
| C1 | C2 | C3 | 117.3° | 109.4° |
| C1 | C2 | H18 | 107.5° | 109.5° |
| C1 | C2 | H19 | 107.5° | 109.4° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C1 | N | S | 121.3° | 120.0° |
| N | C1 | H20 | 109.5° | 109.5° |
| N | C1 | H21 | 109.5° | 109.4° |
| C1 | N | H22 | 106.4° | 120.0° |
| C5 | C4 | C3 | 111.5° | 109.3° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C5 | C4 | H3 | 108.9° | 109.6° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C3 | C4 | H3 | 109.0° | 109.5° |
| C4 | C3 | H17 | 105.5° | 109.4° |
| C2 | C3 | H17 | 105.4° | 109.5° |
| C3 | C2 | H18 | 107.5° | 109.5° |
| C3 | C2 | H19 | 107.5° | 109.5° |
| N | S | O | 106.7° | 104.2° |
| S | N | H22 | 106.4° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.4° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.4° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | N3 | C14 | C10 | 1.5° | 0.0° |
| N3 | C13 | C12 | C11 | 1.3° | 0.1° |
| C13 | N3 | C14 | H14 | 178.5° | 180.0° |
| N3 | C13 | C12 | H15 | 178.7° | 180.0° |
| C14 | N3 | C13 | C12 | 0.5° | 0.0° |
| N3 | C14 | C10 | H14 | 180.0° | 180.0° |
| N3 | C14 | C10 | C11 | 2.6° | 0.0° |
| N3 | C14 | C10 | N2 | 170.3° | 179.9° |
| C14 | N3 | C13 | H12 | 179.5° | 180.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C14 | C10 | C11 | C12 | 1.8° | 0.1° |
| C14 | C10 | C11 | N2 | 172.8° | 179.9° |
| C14 | C10 | N2 | C9 | 63.5° | 143.9° |
| C14 | C10 | N2 | H13 | 116.5° | 36.0° |
| C14 | C10 | C11 | H16 | 178.2° | 180.0° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | N2 | 171.0° | 180.0° |
| C11 | C12 | C13 | H12 | 178.8° | 179.9° |
| C11 | C10 | N2 | C9 | 109.2° | 36.2° |
| C11 | C10 | N2 | H13 | 70.9° | 143.9° |
| C11 | C10 | C14 | H14 | 177.4° | 179.9° |
| C10 | C11 | C12 | H15 | 179.9° | 179.9° |
| C10 | N2 | C9 | O2 | 0.2° | 4.4° |
| C10 | N2 | C9 | H13 | 180.0° | 179.9° |
| C10 | N2 | C9 | C8 | 178.9° | 175.6° |
| N2 | C10 | C14 | H14 | 9.7° | 0.1° |
| N2 | C10 | C11 | H16 | 9.0° | 0.1° |
| O2 | C9 | N2 | C8 | 179.1° | 180.0° |
| O2 | C9 | C8 | N1 | 22.0° | 0.0° |
| O2 | C9 | C8 | H10 | 98.2° | 120.0° |
| O2 | C9 | C8 | H11 | 142.1° | 120.0° |
| O2 | C9 | N2 | H13 | 179.8° | 175.6° |
| N2 | C9 | C8 | N1 | 157.2° | 180.0° |
| N2 | C9 | C8 | H10 | 82.7° | 60.0° |
| N2 | C9 | C8 | H11 | 37.0° | 60.0° |
| C9 | C8 | N1 | H10 | 120.2° | 120.0° |
| C9 | C8 | N1 | H11 | 120.2° | 120.1° |
| C9 | C8 | N1 | C7 | 120.6° | 71.8° |
| C9 | C8 | N1 | C3 | 113.2° | 164.0° |
| C9 | C8 | H10 | H11 | 119.5° | 120.0° |
| C8 | C9 | N2 | H13 | 1.1° | 4.3° |
| C7 | C6 | C5 | H6 | 120.2° | 119.9° |
| C7 | C6 | C5 | H7 | 120.2° | 119.9° |
| C6 | C7 | N1 | C8 | 170.6° | 174.1° |
| C6 | C7 | N1 | H8 | 120.3° | 120.0° |
| C6 | C7 | N1 | H9 | 120.3° | 120.0° |
| C6 | C7 | N1 | C3 | 61.4° | 61.8° |
| C7 | C6 | C5 | C4 | 49.9° | 57.7° |
| C7 | C6 | C5 | H4 | 70.5° | 177.5° |
| C7 | C6 | C5 | H5 | 170.3° | 62.3° |
| C7 | C6 | H6 | H7 | 119.3° | 120.2° |
| C6 | C7 | H8 | H9 | 119.2° | 119.9° |
| C5 | C6 | C7 | N1 | 55.3° | 59.2° |
| C6 | C5 | C4 | H4 | 120.4° | 119.9° |
| C6 | C5 | C4 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 50.2° | 57.7° |
| C6 | C5 | C4 | H2 | 170.5° | 177.6° |
| C6 | C5 | C4 | H3 | 70.1° | 62.2° |
| C6 | C5 | H4 | H5 | 118.8° | 120.2° |
| C5 | C6 | H6 | H7 | 119.3° | 120.1° |
| C5 | C6 | C7 | H8 | 175.6° | 60.9° |
| C5 | C6 | C7 | H9 | 65.0° | 179.2° |
| C8 | N1 | C7 | C3 | 128.0° | 124.1° |
| C8 | N1 | C3 | C4 | 173.5° | 174.2° |
| C8 | N1 | C3 | C2 | 43.3° | 54.1° |
| C8 | N1 | C7 | H8 | 50.3° | 65.8° |
| C8 | N1 | C7 | H9 | 69.1° | 54.2° |
| N1 | C8 | H10 | H11 | 119.5° | 120.0° |
| C8 | N1 | C3 | H17 | 73.0° | 65.9° |
| C7 | N1 | C3 | C4 | 60.6° | 61.8° |
| C7 | N1 | C3 | C2 | 169.3° | 178.2° |
| N1 | C7 | C6 | H6 | 175.5° | 60.7° |
| N1 | C7 | C6 | H7 | 65.0° | 179.1° |
| N1 | C7 | H8 | H9 | 119.2° | 120.0° |
| C7 | N1 | C8 | H10 | 119.2° | 48.1° |
| C7 | N1 | C8 | H11 | 0.4° | 168.1° |
| C7 | N1 | C3 | H17 | 52.9° | 58.2° |
| N1 | C3 | C2 | C1 | 91.0° | 55.7° |
| N1 | C3 | C4 | C5 | 54.8° | 59.2° |
| N1 | C3 | C4 | C2 | 131.4° | 120.0° |
| N1 | C3 | C4 | H17 | 113.8° | 120.0° |
| N1 | C3 | C2 | H17 | 116.7° | 120.0° |
| N1 | C3 | C4 | H2 | 175.1° | 179.1° |
| N1 | C3 | C4 | H3 | 65.5° | 60.8° |
| C3 | N1 | C7 | H8 | 178.3° | 58.2° |
| C3 | N1 | C7 | H9 | 58.9° | 178.2° |
| C3 | N1 | C8 | H10 | 7.0° | 76.1° |
| C3 | N1 | C8 | H11 | 126.6° | 43.9° |
| N1 | C3 | C2 | H18 | 147.9° | 64.3° |
| N1 | C3 | C2 | H19 | 30.2° | 175.6° |
| C | S | O1 | N | 115.7° | 111.7° |
| C | S | O1 | O | 123.6° | 131.6° |
| C | S | N | C1 | 43.3° | 65.0° |
| C | S | N | O | 115.9° | 116.1° |
| C | S | N | H22 | 78.4° | 115.1° |
| S | C | H23 | H24 | 120.0° | 120.0° |
| S | C | H23 | H25 | 120.0° | 120.0° |
| S | C | H24 | H25 | 120.0° | 120.1° |
| O1 | S | N | C1 | 72.8° | 51.1° |
| O1 | S | N | O | 128.0° | 127.8° |
| O1 | S | N | H22 | 165.6° | 128.8° |
| O1 | S | C | H23 | 180.0° | 171.6° |
| O1 | S | C | H24 | 60.0° | 68.4° |
| O1 | S | C | H25 | 60.0° | 51.7° |
| C2 | C1 | N | H20 | 120.0° | 120.1° |
| C2 | C1 | N | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 37.5° | 64.3° |
| C1 | C2 | C3 | H18 | 121.1° | 120.0° |
| C1 | C2 | C3 | H19 | 121.1° | 119.9° |
| C2 | C1 | N | S | 154.6° | 165.0° |
| C1 | C2 | C3 | H17 | 152.3° | 175.7° |
| C1 | C2 | H18 | H19 | 116.5° | 120.0° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | N | H22 | 33.0° | 14.9° |
| N | C1 | C2 | C3 | 131.7° | 177.2° |
| C1 | N | S | H22 | 121.6° | 179.9° |
| C1 | N | S | O | 159.2° | 178.9° |
| N | C1 | C2 | H18 | 10.5° | 62.8° |
| N | C1 | C2 | H19 | 107.2° | 57.3° |
| N | C1 | H20 | H21 | 120.0° | 120.0° |
| C5 | C4 | C3 | H2 | 120.3° | 119.9° |
| C5 | C4 | C3 | H3 | 120.3° | 120.0° |
| C5 | C4 | C3 | C2 | 173.8° | 179.2° |
| C5 | C4 | H2 | H3 | 119.1° | 120.2° |
| C4 | C5 | H4 | H5 | 118.8° | 120.1° |
| C4 | C5 | C6 | H6 | 170.1° | 62.2° |
| C4 | C5 | C6 | H7 | 70.4° | 177.6° |
| C5 | C4 | C3 | H17 | 59.0° | 60.8° |
| C4 | C3 | C2 | H17 | 114.9° | 120.0° |
| C3 | C4 | H2 | H3 | 119.1° | 120.0° |
| C3 | C4 | C5 | H4 | 70.2° | 177.6° |
| C3 | C4 | C5 | H5 | 170.6° | 62.3° |
| C4 | C3 | C2 | H18 | 83.7° | 175.6° |
| C4 | C3 | C2 | H19 | 158.6° | 55.6° |
| C2 | C3 | C4 | H2 | 53.5° | 60.9° |
| C2 | C3 | C4 | H3 | 65.9° | 59.2° |
| C3 | C2 | H18 | H19 | 116.4° | 120.0° |
| C3 | C2 | C1 | H20 | 11.6° | 57.2° |
| C3 | C2 | C1 | H21 | 108.3° | 62.9° |
| S | N | C1 | H20 | 85.4° | 45.0° |
| S | N | C1 | H21 | 34.6° | 75.0° |
| N | S | C | H23 | 64.7° | 60.0° |
| N | S | C | H24 | 175.3° | 180.0° |
| N | S | C | H25 | 55.3° | 60.0° |
| O | S | N | H22 | 37.5° | 1.1° |
| O | S | C | H23 | 50.2° | 51.6° |
| O | S | C | H24 | 69.8° | 68.4° |
| O | S | C | H25 | 170.2° | 171.6° |
| H2 | C4 | C5 | H4 | 50.1° | 62.5° |
| H2 | C4 | C5 | H5 | 69.1° | 57.6° |
| H2 | C4 | C3 | H17 | 61.3° | 59.2° |
| H3 | C4 | C5 | H4 | 169.6° | 57.6° |
| H3 | C4 | C5 | H5 | 50.3° | 177.7° |
| H3 | C4 | C3 | H17 | 179.3° | 179.2° |
| H4 | C5 | C6 | H6 | 49.8° | 57.7° |
| H4 | C5 | C6 | H7 | 169.3° | 62.5° |
| H5 | C5 | C6 | H6 | 69.5° | 177.8° |
| H5 | C5 | C6 | H7 | 50.0° | 57.6° |
| H6 | C6 | C7 | H8 | 64.2° | 179.2° |
| H6 | C6 | C7 | H9 | 55.2° | 59.3° |
| H7 | C6 | C7 | H8 | 55.3° | 59.0° |
| H7 | C6 | C7 | H9 | 174.7° | 60.9° |
| H12 | C13 | C12 | H15 | 1.3° | 0.0° |
| H15 | C12 | C11 | H16 | 0.1° | 0.0° |
| H17 | C3 | C2 | H18 | 31.2° | 55.7° |
| H17 | C3 | C2 | H19 | 86.5° | 64.4° |
| H18 | C2 | C1 | H20 | 109.5° | 177.2° |
| H18 | C2 | C1 | H21 | 130.5° | 57.2° |
| H19 | C2 | C1 | H20 | 132.8° | 62.8° |
| H19 | C2 | C1 | H21 | 12.8° | 177.2° |
| H20 | C1 | N | H22 | 153.0° | 135.0° |
| H21 | C1 | N | H22 | 87.0° | 105.1° |
| H23 | C | H24 | H25 | 120.0° | 119.9° |
