SVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.56Å | 1.52Å | |
| C13 | C14 | sing | 1.57Å | 1.56Å | |
| C13 | C8 | sing | 1.56Å | 1.56Å | |
| C12 | C11 | sing | 1.55Å | 1.54Å | |
| C14 | C10 | sing | 1.57Å | 1.55Å | |
| C1 | N | sing | 1.47Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.35Å | 1.37Å | |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C | S | doub | 1.71Å | 1.72Å | |
| C | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C8 | sing | 1.46Å | 1.39Å | |
| C8 | C9 | sing | 1.55Å | 1.56Å | |
| C11 | C10 | sing | 1.56Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C3 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.56Å | 1.54Å | |
| C7 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 99.6° | 100.7° |
| C12 | C13 | C8 | 109.0° | 104.5° |
| C13 | C12 | C11 | 103.8° | 104.6° |
| C12 | C13 | H7 | 115.3° | 115.9° |
| C13 | C12 | H13 | 110.9° | 110.4° |
| C13 | C12 | H14 | 110.9° | 110.4° |
| C14 | C13 | C8 | 102.2° | 100.7° |
| C13 | C14 | C10 | 93.5° | 96.1° |
| C14 | C13 | H7 | 114.6° | 116.9° |
| C13 | C14 | H15 | 113.3° | 112.0° |
| C13 | C14 | H16 | 113.3° | 112.0° |
| C13 | C8 | N2 | 103.6° | 110.5° |
| C13 | C8 | C9 | 103.1° | 104.6° |
| C13 | C8 | H5 | 112.0° | 110.4° |
| C8 | C13 | H7 | 114.5° | 115.9° |
| C12 | C11 | C10 | 103.7° | 104.6° |
| C12 | C11 | H11 | 110.9° | 110.3° |
| C12 | C11 | H12 | 110.9° | 110.5° |
| C11 | C12 | H13 | 110.9° | 110.4° |
| C11 | C12 | H14 | 110.9° | 110.5° |
| C14 | C10 | C11 | 101.0° | 100.7° |
| C14 | C10 | C9 | 103.4° | 100.6° |
| C14 | C10 | H6 | 114.6° | 116.3° |
| C10 | C14 | H15 | 113.3° | 112.0° |
| C10 | C14 | H16 | 113.3° | 112.0° |
| N | C1 | C2 | 101.3° | 109.5° |
| C1 | N | C | 122.8° | 120.0° |
| C1 | N | H8 | 118.6° | 120.0° |
| N | C1 | H9 | 111.5° | 109.5° |
| N | C1 | H10 | 111.5° | 109.5° |
| C1 | C2 | C3 | 106.4° | 109.5° |
| C2 | C1 | H9 | 111.5° | 109.5° |
| C2 | C1 | H10 | 111.5° | 109.4° |
| C1 | C2 | H17 | 110.2° | 109.5° |
| C1 | C2 | H18 | 110.2° | 109.4° |
| C4 | C5 | C6 | 119.3° | 118.5° |
| C5 | C4 | C3 | 118.6° | 119.1° |
| C5 | C4 | H1 | 120.7° | 120.4° |
| C4 | C5 | H2 | 120.3° | 120.8° |
| C5 | C6 | C7 | 118.8° | 119.1° |
| C6 | C5 | H2 | 120.3° | 120.8° |
| C5 | C6 | H3 | 120.6° | 120.4° |
| N | C | S | 124.6° | 120.0° |
| N | C | N2 | 108.1° | 120.0° |
| C | N | H8 | 118.6° | 120.0° |
| C4 | C3 | C2 | 117.3° | 119.6° |
| C4 | C3 | N1 | 124.6° | 120.8° |
| C3 | C4 | H1 | 120.7° | 120.4° |
| S | C | N2 | 127.3° | 120.0° |
| C | N2 | C8 | 135.4° | 120.0° |
| C | N2 | H21 | 112.3° | 119.9° |
| N2 | C8 | C9 | 110.1° | 110.4° |
| N2 | C8 | H5 | 114.9° | 110.4° |
| C8 | N2 | H21 | 112.3° | 120.1° |
| C8 | C9 | C10 | 103.3° | 104.6° |
| C9 | C8 | H5 | 112.2° | 110.4° |
| C8 | C9 | H19 | 111.0° | 110.4° |
| C8 | C9 | H20 | 111.0° | 110.4° |
| C11 | C10 | C9 | 106.5° | 104.5° |
| C11 | C10 | H6 | 114.9° | 116.5° |
| C10 | C11 | H11 | 110.9° | 110.4° |
| C10 | C11 | H12 | 110.9° | 110.5° |
| C6 | C7 | N1 | 123.0° | 120.8° |
| C7 | C6 | H3 | 120.6° | 120.4° |
| C6 | C7 | H4 | 118.5° | 119.6° |
| C2 | C3 | N1 | 118.0° | 119.6° |
| C3 | C2 | H17 | 110.2° | 109.5° |
| C3 | C2 | H18 | 110.2° | 109.5° |
| C3 | N1 | C7 | 115.7° | 121.7° |
| C9 | C10 | H6 | 114.8° | 115.9° |
| C10 | C9 | H19 | 110.9° | 110.4° |
| C10 | C9 | H20 | 111.0° | 110.4° |
| N1 | C7 | H4 | 118.5° | 119.6° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 110.4° |
| H13 | C12 | H14 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 111.8° |
| H17 | C2 | H18 | 109.5° | 109.4° |
| H19 | C9 | H20 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | C8 | 112.0° | 107.1° |
| C12 | C13 | C14 | H7 | 123.6° | 126.4° |
| C12 | C13 | C8 | H7 | 130.8° | 128.8° |
| C13 | C12 | C11 | H13 | 119.1° | 118.7° |
| C13 | C12 | C11 | H14 | 119.1° | 118.8° |
| C12 | C13 | C14 | C10 | 57.9° | 53.6° |
| C12 | C13 | C8 | N2 | 175.6° | 170.9° |
| C12 | C13 | C8 | C9 | 69.6° | 70.3° |
| C13 | C12 | C11 | C10 | 3.8° | 0.1° |
| C12 | C13 | C8 | H5 | 51.2° | 48.5° |
| C13 | C12 | C11 | H11 | 115.3° | 118.8° |
| C13 | C12 | C11 | H12 | 122.9° | 118.9° |
| C13 | C12 | H13 | H14 | 122.6° | 122.4° |
| C12 | C13 | C14 | H15 | 59.4° | 170.3° |
| C12 | C13 | C14 | H16 | 175.1° | 63.1° |
| C14 | C13 | C8 | H7 | 124.5° | 127.1° |
| C14 | C13 | C12 | C11 | 39.1° | 33.8° |
| C13 | C14 | C10 | H15 | 117.2° | 116.7° |
| C13 | C14 | C10 | H16 | 117.2° | 116.7° |
| C14 | C13 | C8 | N2 | 79.6° | 85.0° |
| C14 | C13 | C8 | C9 | 35.2° | 33.8° |
| C13 | C14 | C10 | C11 | 55.7° | 53.5° |
| C13 | C14 | C10 | C9 | 54.4° | 53.6° |
| C14 | C13 | C8 | H5 | 156.0° | 152.6° |
| C13 | C14 | C10 | H6 | 179.9° | 179.6° |
| C14 | C13 | C12 | H13 | 158.2° | 152.6° |
| C14 | C13 | C12 | H14 | 80.0° | 85.0° |
| C13 | C14 | H15 | H16 | 127.6° | 126.7° |
| C8 | C13 | C12 | C11 | 67.4° | 70.3° |
| C8 | C13 | C14 | C10 | 54.1° | 53.6° |
| C13 | C8 | N2 | C | 130.0° | 158.3° |
| C13 | C8 | N2 | C9 | 109.7° | 115.3° |
| C13 | C8 | N2 | H5 | 122.5° | 122.4° |
| C13 | C8 | C9 | H5 | 120.7° | 118.8° |
| C13 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C13 | C12 | H13 | 51.7° | 48.5° |
| C8 | C13 | C12 | H14 | 173.5° | 170.9° |
| C8 | C13 | C14 | H15 | 171.3° | 63.2° |
| C8 | C13 | C14 | H16 | 63.1° | 170.3° |
| C13 | C8 | C9 | H19 | 119.6° | 118.8° |
| C13 | C8 | C9 | H20 | 118.4° | 118.8° |
| C13 | C8 | N2 | H21 | 50.0° | 21.7° |
| C12 | C11 | C10 | C14 | 33.3° | 33.7° |
| C12 | C11 | C10 | H11 | 119.1° | 118.7° |
| C12 | C11 | C10 | H12 | 119.1° | 119.0° |
| C12 | C11 | C10 | C9 | 74.5° | 70.3° |
| C12 | C11 | C10 | H6 | 157.2° | 160.4° |
| C11 | C12 | C13 | H7 | 162.2° | 160.9° |
| C12 | C11 | H11 | H12 | 122.6° | 122.4° |
| C11 | C12 | H13 | H14 | 122.6° | 122.4° |
| C14 | C10 | C9 | C8 | 34.5° | 33.8° |
| C14 | C10 | C11 | C9 | 107.7° | 104.0° |
| C14 | C10 | C11 | H6 | 124.0° | 126.7° |
| C14 | C10 | C9 | H6 | 125.6° | 126.3° |
| C10 | C14 | C13 | H7 | 178.6° | 179.9° |
| C14 | C10 | C11 | H11 | 152.3° | 85.0° |
| C14 | C10 | C11 | H12 | 85.8° | 152.7° |
| C10 | C14 | H15 | H16 | 127.6° | 126.7° |
| C14 | C10 | C9 | H19 | 84.5° | 85.0° |
| C14 | C10 | C9 | H20 | 153.6° | 152.6° |
| N | C1 | C2 | H9 | 118.7° | 120.1° |
| N | C1 | C2 | H10 | 118.7° | 120.0° |
| C1 | N | C | H8 | 180.0° | 180.0° |
| C1 | N | C | S | 5.8° | 0.0° |
| C1 | N | C | N2 | 176.8° | 180.0° |
| N | C1 | C2 | C3 | 178.8° | 180.0° |
| N | C1 | H9 | H10 | 123.8° | 120.0° |
| N | C1 | C2 | H17 | 61.7° | 59.9° |
| N | C1 | C2 | H18 | 59.3° | 60.0° |
| C2 | C1 | N | C | 130.1° | 180.0° |
| C1 | C2 | C3 | C4 | 94.4° | 125.0° |
| C1 | C2 | C3 | H17 | 119.5° | 120.1° |
| C1 | C2 | C3 | H18 | 119.5° | 120.0° |
| C1 | C2 | C3 | N1 | 82.4° | 55.0° |
| C2 | C1 | N | H8 | 49.9° | 0.0° |
| C2 | C1 | H9 | H10 | 123.8° | 120.0° |
| C1 | C2 | H17 | H18 | 121.4° | 120.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C5 | C4 | C3 | C2 | 175.6° | 179.9° |
| C5 | C4 | C3 | N1 | 1.0° | 0.1° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C5 | C6 | C7 | N1 | 0.1° | 0.2° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| N | C | S | N2 | 176.8° | 180.0° |
| N | C | N2 | C8 | 179.3° | 180.0° |
| C | N | C1 | H9 | 111.2° | 59.9° |
| C | N | C1 | H10 | 11.4° | 60.0° |
| N | C | N2 | H21 | 0.6° | 0.0° |
| C4 | C3 | C2 | N1 | 176.8° | 180.0° |
| C4 | C3 | N1 | C7 | 1.2° | 0.1° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H17 | 146.1° | 5.0° |
| C4 | C3 | C2 | H18 | 25.1° | 115.0° |
| S | C | N2 | C8 | 2.1° | 0.0° |
| S | C | N | H8 | 174.2° | 180.0° |
| S | C | N2 | H21 | 177.9° | 180.0° |
| C | N2 | C8 | H21 | 180.0° | 180.0° |
| C | N2 | C8 | C9 | 120.3° | 86.5° |
| C | N2 | C8 | H5 | 7.5° | 35.9° |
| N2 | C | N | H8 | 3.2° | 0.0° |
| N2 | C8 | C9 | H5 | 129.3° | 122.3° |
| N2 | C8 | C9 | C10 | 109.3° | 118.9° |
| N2 | C8 | C13 | H7 | 44.9° | 42.1° |
| N2 | C8 | C9 | H19 | 9.6° | 0.1° |
| N2 | C8 | C9 | H20 | 131.6° | 122.4° |
| C8 | C9 | C10 | C11 | 71.5° | 70.3° |
| C8 | C9 | C10 | H19 | 119.0° | 118.7° |
| C8 | C9 | C10 | H20 | 119.0° | 118.8° |
| C8 | C9 | C10 | H6 | 160.1° | 160.0° |
| C9 | C8 | C13 | H7 | 159.7° | 160.9° |
| C8 | C9 | H19 | H20 | 122.9° | 122.4° |
| C9 | C8 | N2 | H21 | 59.7° | 93.6° |
| C11 | C10 | C9 | H6 | 128.4° | 129.6° |
| C10 | C11 | H11 | H12 | 122.7° | 122.4° |
| C10 | C11 | C12 | H13 | 122.9° | 118.8° |
| C10 | C11 | C12 | H14 | 115.3° | 118.8° |
| C11 | C10 | C14 | H15 | 61.5° | 170.3° |
| C11 | C10 | C14 | H16 | 172.9° | 63.2° |
| C11 | C10 | C9 | H19 | 169.5° | 170.9° |
| C11 | C10 | C9 | H20 | 47.6° | 48.5° |
| C6 | C7 | N1 | C3 | 0.7° | 0.1° |
| C6 | C7 | N1 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.6° | 179.9° |
| C2 | C3 | N1 | C7 | 175.4° | 179.9° |
| C2 | C3 | C4 | H1 | 4.3° | 0.0° |
| C3 | C2 | C1 | H9 | 60.1° | 60.0° |
| C3 | C2 | C1 | H10 | 62.5° | 60.0° |
| C3 | C2 | H17 | H18 | 121.4° | 120.0° |
| N1 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | N1 | C7 | H4 | 179.3° | 180.0° |
| N1 | C3 | C2 | H17 | 37.1° | 175.0° |
| N1 | C3 | C2 | H18 | 158.1° | 65.0° |
| C10 | C9 | C8 | H5 | 121.3° | 118.8° |
| C9 | C10 | C11 | H11 | 44.6° | 171.0° |
| C9 | C10 | C11 | H12 | 166.5° | 48.6° |
| C9 | C10 | C14 | H15 | 171.6° | 63.2° |
| C9 | C10 | C14 | H16 | 62.8° | 170.3° |
| C10 | C9 | H19 | H20 | 122.8° | 122.4° |
| N1 | C7 | C6 | H3 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.4° | 0.1° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H5 | C8 | C13 | H7 | 79.5° | 80.3° |
| H5 | C8 | C9 | H19 | 119.7° | 122.4° |
| H5 | C8 | C9 | H20 | 2.3° | 0.0° |
| H5 | C8 | N2 | H21 | 172.5° | 144.1° |
| H6 | C10 | C11 | H11 | 83.7° | 41.7° |
| H6 | C10 | C11 | H12 | 38.1° | 80.6° |
| H6 | C10 | C14 | H15 | 62.6° | 62.9° |
| H6 | C10 | C14 | H16 | 62.9° | 63.7° |
| H6 | C10 | C9 | H19 | 41.1° | 41.3° |
| H6 | C10 | C9 | H20 | 80.8° | 81.2° |
| H7 | C13 | C12 | H13 | 78.7° | 80.4° |
| H7 | C13 | C12 | H14 | 43.1° | 42.0° |
| H7 | C13 | C14 | H15 | 64.2° | 63.3° |
| H7 | C13 | C14 | H16 | 61.3° | 63.3° |
| H8 | N | C1 | H9 | 68.8° | 120.0° |
| H8 | N | C1 | H10 | 168.6° | 120.0° |
| H9 | C1 | C2 | H17 | 179.7° | 180.0° |
| H9 | C1 | C2 | H18 | 59.4° | 60.1° |
| H10 | C1 | C2 | H17 | 57.0° | 60.1° |
| H10 | C1 | C2 | H18 | 178.0° | 180.0° |
| H11 | C11 | C12 | H13 | 3.8° | 122.5° |
| H11 | C11 | C12 | H14 | 125.6° | 0.0° |
| H12 | C11 | C12 | H13 | 118.0° | 0.1° |
| H12 | C11 | C12 | H14 | 3.8° | 122.3° |
