QJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C14 | C7 | sing | 1.53Å | 1.51Å | |
| C14 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | N1 | sing | 1.35Å | 1.38Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C13 | C8 | sing | 1.55Å | 1.53Å | |
| C13 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | C11 | sing | 1.54Å | 1.52Å | |
| C8 | N2 | sing | 1.44Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O2 | C12 | sing | 1.44Å | 1.44Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.50Å | 1.53Å | |
| N2 | C9 | doub | 1.28Å | 1.34Å | |
| C10 | S1 | sing | 1.81Å | 1.81Å | |
| C9 | S1 | sing | 1.76Å | 1.73Å | |
| C9 | N3 | sing | 1.38Å | 1.33Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C6 | 121.8° | 120.0° |
| O1 | C5 | N1 | 124.0° | 120.1° |
| C7 | C14 | C6 | 60.1° | 60.0° |
| C14 | C7 | C6 | 60.3° | 60.0° |
| C14 | C7 | C8 | 118.5° | 117.5° |
| C14 | C7 | H1 | 115.2° | 117.6° |
| C7 | C14 | H22 | 120.0° | 117.5° |
| C7 | C14 | H23 | 120.0° | 117.4° |
| C14 | C6 | C5 | 118.8° | 117.5° |
| C14 | C6 | C7 | 59.5° | 60.0° |
| C14 | C6 | H2 | 114.9° | 117.5° |
| C6 | C14 | H22 | 120.0° | 117.5° |
| C6 | C14 | H23 | 120.0° | 117.5° |
| C6 | C5 | N1 | 114.2° | 120.0° |
| C5 | C6 | C7 | 121.4° | 117.5° |
| C5 | C6 | H2 | 115.6° | 115.6° |
| C5 | N1 | C4 | 122.3° | 120.0° |
| C5 | N1 | H6 | 118.8° | 120.0° |
| C6 | C7 | C8 | 121.2° | 117.5° |
| C6 | C7 | H1 | 115.0° | 117.5° |
| C7 | C6 | H2 | 115.0° | 117.5° |
| C7 | C8 | C13 | 113.7° | 110.6° |
| C7 | C8 | C11 | 110.5° | 110.5° |
| C7 | C8 | N2 | 112.9° | 110.4° |
| C8 | C7 | H1 | 115.4° | 115.5° |
| N1 | C4 | C3 | 109.3° | 109.5° |
| C4 | N1 | H6 | 118.8° | 120.0° |
| N1 | C4 | H7 | 109.5° | 109.4° |
| N1 | C4 | H8 | 109.5° | 109.5° |
| C4 | C3 | C2 | 111.1° | 109.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C4 | C3 | H9 | 109.0° | 109.5° |
| C4 | C3 | H10 | 109.1° | 109.4° |
| C8 | C13 | O2 | 104.2° | 107.4° |
| C13 | C8 | C11 | 101.5° | 101.8° |
| C13 | C8 | N2 | 105.3° | 108.7° |
| C8 | C13 | H20 | 110.8° | 109.9° |
| C8 | C13 | H21 | 110.8° | 109.8° |
| C13 | O2 | C12 | 110.5° | 110.0° |
| O2 | C13 | H20 | 110.8° | 109.9° |
| O2 | C13 | H21 | 110.8° | 109.8° |
| C11 | C8 | N2 | 112.4° | 114.6° |
| C8 | C11 | C12 | 104.2° | 102.1° |
| C8 | C11 | C10 | 115.5° | 113.7° |
| C8 | C11 | H17 | 107.7° | 109.9° |
| C8 | N2 | C9 | 129.2° | 130.7° |
| C3 | C2 | C1 | 109.2° | 109.5° |
| C2 | C3 | H9 | 109.1° | 109.5° |
| C2 | C3 | H10 | 109.0° | 109.5° |
| C3 | C2 | H11 | 109.5° | 109.5° |
| C3 | C2 | H12 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.4° |
| O2 | C12 | C11 | 105.5° | 104.7° |
| O2 | C12 | H18 | 110.4° | 110.4° |
| O2 | C12 | H19 | 110.4° | 110.4° |
| C12 | C11 | C10 | 113.8° | 110.8° |
| C12 | C11 | H17 | 107.6° | 109.9° |
| C11 | C12 | H18 | 110.5° | 110.4° |
| C11 | C12 | H19 | 110.5° | 110.4° |
| C11 | C10 | S1 | 114.3° | 110.1° |
| C11 | C10 | H15 | 108.2° | 109.6° |
| C11 | C10 | H16 | 108.3° | 108.7° |
| C10 | C11 | H17 | 107.6° | 110.2° |
| N2 | C9 | S1 | 123.3° | 122.7° |
| N2 | C9 | N3 | 120.7° | 118.7° |
| C10 | S1 | C9 | 103.8° | 98.8° |
| S1 | C10 | H15 | 108.2° | 109.5° |
| S1 | C10 | H16 | 108.2° | 109.5° |
| S1 | C9 | N3 | 116.1° | 118.6° |
| C9 | N3 | H13 | 120.0° | 120.0° |
| C9 | N3 | H14 | 120.0° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | N3 | H14 | 120.0° | 120.0° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 110.5° |
| H20 | C13 | H21 | 109.5° | 110.0° |
| H22 | C14 | H23 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C6 | C14 | 31.9° | 68.7° |
| O1 | C5 | C6 | N1 | 179.2° | 179.9° |
| O1 | C5 | C6 | C7 | 38.0° | 0.1° |
| O1 | C5 | N1 | C4 | 9.5° | 0.0° |
| O1 | C5 | C6 | H2 | 174.7° | 145.7° |
| O1 | C5 | N1 | H6 | 170.5° | 180.0° |
| C7 | C14 | C6 | H22 | 109.5° | 107.5° |
| C7 | C14 | C6 | H23 | 109.5° | 107.4° |
| C14 | C7 | C6 | C5 | 107.2° | 107.5° |
| C14 | C7 | C6 | C8 | 107.3° | 107.4° |
| C14 | C7 | C6 | H1 | 106.0° | 107.6° |
| C14 | C7 | C8 | H1 | 142.6° | 145.7° |
| C14 | C7 | C8 | C13 | 65.0° | 113.6° |
| C14 | C7 | C8 | C11 | 178.4° | 134.5° |
| C14 | C7 | C8 | N2 | 54.8° | 6.7° |
| C7 | C14 | C6 | H2 | 105.5° | 107.6° |
| C7 | C14 | H22 | H23 | 144.7° | 145.6° |
| C14 | C6 | C5 | H2 | 142.8° | 145.6° |
| C14 | C6 | C5 | N1 | 147.3° | 111.4° |
| C6 | C14 | H22 | H23 | 144.7° | 145.7° |
| C5 | C6 | C7 | H2 | 147.5° | 145.1° |
| C5 | C6 | C7 | C8 | 145.5° | 145.0° |
| C6 | C5 | N1 | C4 | 169.7° | 180.0° |
| C5 | C6 | C7 | H1 | 1.2° | 0.0° |
| C6 | C5 | N1 | H6 | 10.3° | 0.0° |
| C5 | C6 | C14 | H22 | 139.0° | 145.0° |
| C5 | C6 | C14 | H23 | 2.0° | 0.0° |
| N1 | C5 | C6 | C7 | 142.7° | 180.0° |
| C5 | N1 | C4 | H6 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 165.0° | 180.0° |
| N1 | C5 | C6 | H2 | 4.5° | 34.3° |
| C5 | N1 | C4 | H7 | 45.0° | 60.0° |
| C5 | N1 | C4 | H8 | 75.0° | 59.9° |
| C6 | C7 | C8 | H1 | 146.6° | 145.7° |
| C6 | C7 | C8 | C13 | 135.8° | 177.8° |
| C6 | C7 | C8 | C11 | 110.9° | 65.9° |
| C6 | C7 | C8 | N2 | 16.0° | 61.9° |
| C7 | C8 | C13 | C11 | 118.7° | 117.4° |
| C7 | C8 | C13 | N2 | 124.1° | 121.3° |
| C7 | C8 | C13 | O2 | 154.7° | 139.3° |
| C7 | C8 | C11 | N2 | 127.1° | 125.4° |
| C7 | C8 | C11 | C12 | 156.0° | 152.0° |
| C7 | C8 | C11 | C10 | 78.3° | 88.6° |
| C7 | C8 | N2 | C9 | 104.4° | 122.9° |
| C8 | C7 | C6 | H2 | 1.9° | 0.0° |
| C7 | C8 | C11 | H17 | 41.9° | 35.4° |
| C7 | C8 | C13 | H20 | 35.5° | 101.3° |
| C7 | C8 | C13 | H21 | 86.2° | 19.8° |
| C8 | C7 | C14 | H22 | 2.1° | 0.0° |
| C8 | C7 | C14 | H23 | 138.8° | 145.0° |
| N1 | C4 | C3 | H7 | 120.0° | 119.9° |
| N1 | C4 | C3 | H8 | 120.0° | 120.0° |
| N1 | C4 | C3 | C2 | 64.0° | 180.0° |
| N1 | C4 | H7 | H8 | 120.0° | 119.9° |
| N1 | C4 | C3 | H9 | 175.8° | 60.0° |
| N1 | C4 | C3 | H10 | 56.2° | 60.0° |
| C4 | C3 | C2 | H9 | 120.2° | 120.0° |
| C4 | C3 | C2 | H10 | 120.2° | 120.0° |
| C4 | C3 | C2 | C1 | 169.9° | 180.0° |
| C3 | C4 | N1 | H6 | 15.0° | 0.0° |
| C3 | C4 | H7 | H8 | 120.1° | 120.1° |
| C4 | C3 | H9 | H10 | 119.3° | 120.0° |
| C4 | C3 | C2 | H11 | 49.9° | 60.0° |
| C4 | C3 | C2 | H12 | 70.1° | 60.0° |
| C8 | C13 | O2 | H20 | 119.1° | 119.5° |
| C8 | C13 | O2 | H21 | 119.2° | 119.4° |
| C13 | C8 | C11 | N2 | 112.0° | 117.1° |
| C8 | C13 | O2 | C12 | 23.6° | 0.9° |
| C13 | C8 | C11 | C12 | 35.1° | 34.5° |
| C13 | C8 | C11 | C10 | 160.8° | 153.9° |
| C13 | C8 | N2 | C9 | 131.1° | 115.7° |
| C13 | C8 | C7 | H1 | 77.6° | 32.1° |
| C13 | C8 | C11 | H17 | 79.0° | 82.0° |
| C8 | C13 | H20 | H21 | 122.4° | 121.0° |
| O2 | C13 | C8 | C11 | 36.0° | 21.9° |
| O2 | C13 | C8 | N2 | 81.3° | 99.4° |
| C13 | O2 | C12 | C11 | 1.2° | 23.5° |
| C13 | O2 | C12 | H18 | 118.2° | 142.3° |
| C13 | O2 | C12 | H19 | 120.6° | 95.3° |
| O2 | C13 | H20 | H21 | 122.5° | 121.0° |
| C8 | C11 | C12 | O2 | 22.0° | 36.4° |
| C8 | C11 | C12 | C10 | 126.7° | 121.4° |
| C8 | C11 | C12 | H17 | 114.2° | 116.5° |
| C8 | C11 | C10 | H17 | 120.3° | 123.9° |
| C11 | C8 | N2 | C9 | 21.5° | 2.6° |
| C8 | C11 | C10 | S1 | 54.2° | 62.6° |
| C11 | C8 | C7 | H1 | 35.8° | 79.8° |
| C8 | C11 | C10 | H15 | 66.6° | 176.9° |
| C8 | C11 | C10 | H16 | 174.9° | 57.4° |
| C8 | C11 | C12 | H18 | 141.3° | 155.1° |
| C8 | C11 | C12 | H19 | 97.4° | 82.4° |
| C11 | C8 | C13 | H20 | 83.2° | 141.4° |
| C11 | C8 | C13 | H21 | 155.1° | 97.5° |
| N2 | C8 | C11 | C12 | 76.8° | 82.6° |
| N2 | C8 | C11 | C10 | 48.8° | 36.8° |
| C8 | N2 | C9 | S1 | 0.3° | 1.0° |
| C8 | N2 | C9 | N3 | 179.3° | 179.1° |
| N2 | C8 | C7 | H1 | 162.6° | 152.4° |
| N2 | C8 | C11 | H17 | 169.0° | 160.9° |
| N2 | C8 | C13 | H20 | 159.6° | 20.1° |
| N2 | C8 | C13 | H21 | 37.9° | 141.2° |
| C3 | C2 | C1 | H11 | 120.0° | 120.1° |
| C3 | C2 | C1 | H12 | 119.9° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C2 | C3 | C4 | H7 | 56.0° | 60.0° |
| C2 | C3 | C4 | H8 | 176.1° | 60.0° |
| C2 | C3 | H9 | H10 | 119.3° | 120.1° |
| C3 | C2 | H11 | H12 | 120.1° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 69.9° | 60.0° |
| C1 | C2 | C3 | H10 | 49.7° | 60.0° |
| C1 | C2 | H11 | H12 | 120.1° | 120.0° |
| O2 | C12 | C11 | H18 | 119.4° | 118.8° |
| O2 | C12 | C11 | H19 | 119.4° | 118.8° |
| O2 | C12 | C11 | C10 | 148.7° | 157.8° |
| O2 | C12 | C11 | H17 | 92.2° | 80.1° |
| O2 | C12 | H18 | H19 | 121.8° | 122.4° |
| C12 | O2 | C13 | H20 | 95.5° | 118.6° |
| C12 | O2 | C13 | H21 | 142.8° | 120.3° |
| C12 | C11 | C10 | H17 | 119.2° | 121.8° |
| C12 | C11 | C10 | S1 | 66.4° | 51.7° |
| C12 | C11 | C10 | H15 | 172.9° | 68.8° |
| C12 | C11 | C10 | H16 | 54.3° | 171.7° |
| C11 | C12 | H18 | H19 | 121.8° | 122.4° |
| C11 | C10 | S1 | H15 | 120.7° | 120.6° |
| C11 | C10 | S1 | H16 | 120.7° | 119.5° |
| C11 | C10 | S1 | C9 | 29.2° | 51.0° |
| C11 | C10 | H15 | H16 | 117.8° | 119.1° |
| C10 | C11 | C12 | H18 | 92.0° | 83.4° |
| C10 | C11 | C12 | H19 | 29.3° | 39.0° |
| N2 | C9 | S1 | C10 | 3.8° | 21.9° |
| N2 | C9 | S1 | N3 | 179.1° | 179.9° |
| N2 | C9 | N3 | H13 | 0.0° | 0.1° |
| N2 | C9 | N3 | H14 | 180.0° | 180.0° |
| C10 | S1 | C9 | N3 | 177.1° | 158.0° |
| S1 | C10 | H15 | H16 | 117.8° | 120.0° |
| S1 | C10 | C11 | H17 | 174.5° | 173.5° |
| S1 | C9 | N3 | H13 | 179.1° | 180.0° |
| S1 | C9 | N3 | H14 | 0.9° | 0.1° |
| C9 | S1 | C10 | H15 | 91.5° | 171.6° |
| C9 | S1 | C10 | H16 | 149.9° | 68.5° |
| C9 | N3 | H13 | H14 | 180.0° | 180.0° |
| H1 | C7 | C6 | H2 | 148.7° | 145.0° |
| H1 | C7 | C14 | H22 | 144.8° | 145.0° |
| H1 | C7 | C14 | H23 | 3.8° | 0.0° |
| H2 | C6 | C14 | H22 | 4.0° | 0.0° |
| H2 | C6 | C14 | H23 | 145.0° | 145.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | C2 | H11 | 60.0° | 180.0° |
| H3 | C1 | C2 | H12 | 60.1° | 60.0° |
| H4 | C1 | C2 | H11 | 180.0° | 59.9° |
| H4 | C1 | C2 | H12 | 59.9° | 60.0° |
| H5 | C1 | C2 | H11 | 60.0° | 60.0° |
| H5 | C1 | C2 | H12 | 179.9° | NaN° |
| H6 | N1 | C4 | H7 | 135.0° | 120.0° |
| H6 | N1 | C4 | H8 | 105.0° | 120.0° |
| H7 | C4 | C3 | H9 | 64.2° | 180.0° |
| H7 | C4 | C3 | H10 | 176.2° | 60.0° |
| H8 | C4 | C3 | H9 | 55.8° | 60.0° |
| H8 | C4 | C3 | H10 | 63.7° | 180.0° |
| H9 | C3 | C2 | H11 | 170.2° | 60.0° |
| H9 | C3 | C2 | H12 | 50.1° | 180.0° |
| H10 | C3 | C2 | H11 | 70.3° | 180.0° |
| H10 | C3 | C2 | H12 | 169.6° | 59.9° |
| H15 | C10 | C11 | H17 | 53.7° | 53.1° |
| H16 | C10 | C11 | H17 | 64.8° | 66.5° |
| H17 | C11 | C12 | H18 | 27.2° | 38.6° |
| H17 | C11 | C12 | H19 | 148.4° | 161.1° |
