TBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1A | sing | 1.39Å | 1.45Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.43Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1A | C3A | doub | 1.40Å | 1.33Å | Aromatic |
| C1A | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | S2 | doub | 1.71Å | 1.68Å | |
| C2 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C3A | sing | 1.43Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.45Å | 1.42Å | |
| C3A | C7A | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.50Å | 1.49Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N6 | sing | 1.43Å | 1.46Å | |
| C5 | C11 | sing | 1.53Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| N6 | C7 | sing | 1.45Å | 1.43Å | |
| N6 | C12 | sing | 1.47Å | 1.52Å | |
| C7 | C7A | sing | 1.51Å | 1.49Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7A | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | CL8 | sing | 1.74Å | 1.76Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | doub | 1.31Å | 1.32Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | N1 | C2 | 106.5° | 108.0° |
| C1A | N1 | HN1 | 113.3° | 126.1° |
| N1 | C1A | C3A | 105.5° | 107.6° |
| N1 | C1A | C10 | 135.6° | 133.0° |
| C2 | N1 | HN1 | 113.3° | 126.0° |
| N1 | C2 | S2 | 127.1° | 125.9° |
| N1 | C2 | N3 | 107.8° | 108.3° |
| C3A | C1A | C10 | 117.8° | 119.4° |
| C1A | C3A | N3 | 113.4° | 103.9° |
| C1A | C3A | C7A | 126.2° | 121.1° |
| C1A | C10 | C9 | 119.5° | 119.1° |
| C1A | C10 | H10 | 119.3° | 120.4° |
| S2 | C2 | N3 | 125.1° | 125.8° |
| C2 | N3 | C3A | 106.7° | 108.3° |
| C2 | N3 | C4 | 120.5° | 131.5° |
| C3A | N3 | C4 | 129.2° | 119.9° |
| N3 | C3A | C7A | 119.5° | 134.9° |
| N3 | C4 | C5 | 110.2° | 110.9° |
| N3 | C4 | H41 | 111.9° | 109.3° |
| N3 | C4 | H42 | 111.9° | 109.2° |
| C3A | C7A | C7 | 120.7° | 126.6° |
| C3A | C7A | C8 | 118.1° | 118.2° |
| C5 | C4 | H41 | 111.9° | 109.2° |
| C5 | C4 | H42 | 111.9° | 109.2° |
| C4 | C5 | N6 | 116.2° | 113.5° |
| C4 | C5 | C11 | 100.6° | 108.6° |
| C4 | C5 | H5 | 109.4° | 108.7° |
| H41 | C4 | H42 | 98.5° | 109.1° |
| N6 | C5 | C11 | 103.6° | 108.6° |
| N6 | C5 | H5 | 106.6° | 108.6° |
| C5 | N6 | C7 | 112.6° | 112.7° |
| C5 | N6 | C12 | 123.7° | 106.7° |
| C11 | C5 | H5 | 120.9° | 108.6° |
| C5 | C11 | H111 | 100.6° | 109.5° |
| C5 | C11 | H112 | 115.6° | 109.5° |
| C5 | C11 | H113 | 115.6° | 109.5° |
| C7 | N6 | C12 | 116.7° | 106.7° |
| N6 | C7 | C7A | 109.7° | 112.4° |
| N6 | C7 | H71 | 112.1° | 109.0° |
| N6 | C7 | H72 | 112.1° | 109.0° |
| N6 | C12 | C13 | 109.5° | 109.5° |
| N6 | C12 | H121 | 112.2° | 109.5° |
| N6 | C12 | H122 | 112.2° | 109.5° |
| C7A | C7 | H71 | 112.1° | 108.9° |
| C7A | C7 | H72 | 112.1° | 108.8° |
| C7 | C7A | C8 | 121.1° | 115.2° |
| H71 | C7 | H72 | 98.4° | 108.7° |
| C7A | C8 | CL8 | 120.5° | 119.6° |
| C7A | C8 | C9 | 118.8° | 120.8° |
| CL8 | C8 | C9 | 120.6° | 119.6° |
| C8 | C9 | C10 | 119.7° | 120.4° |
| C8 | C9 | H9 | 118.9° | 119.8° |
| C10 | C9 | H9 | 121.3° | 119.8° |
| C9 | C10 | H10 | 121.2° | 120.5° |
| H111 | C11 | H112 | 115.7° | 109.5° |
| H111 | C11 | H113 | 115.6° | 109.4° |
| H112 | C11 | H113 | 94.9° | 109.5° |
| C13 | C12 | H121 | 112.2° | 109.5° |
| C13 | C12 | H122 | 112.2° | 109.5° |
| C12 | C13 | C14 | 130.8° | 120.0° |
| C12 | C13 | H13 | 123.3° | 120.0° |
| H121 | C12 | H122 | 98.3° | 109.4° |
| C14 | C13 | H13 | 105.9° | 119.9° |
| C13 | C14 | C15 | 107.3° | 120.1° |
| C13 | C14 | C16 | 121.5° | 120.0° |
| C15 | C14 | C16 | 131.1° | 120.0° |
| C14 | C15 | H151 | 107.3° | 109.5° |
| C14 | C15 | H152 | 113.0° | 109.5° |
| C14 | C15 | H153 | 113.1° | 109.5° |
| C14 | C16 | H161 | 121.5° | 109.5° |
| C14 | C16 | H162 | 107.9° | 109.5° |
| C14 | C16 | H163 | 107.9° | 109.5° |
| H151 | C15 | H152 | 113.0° | 109.5° |
| H151 | C15 | H153 | 113.0° | 109.4° |
| H152 | C15 | H153 | 97.4° | 109.4° |
| H161 | C16 | H162 | 108.0° | 109.4° |
| H161 | C16 | H163 | 107.9° | 109.5° |
| H162 | C16 | H163 | 102.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | N1 | C2 | HN1 | 125.3° | 180.0° |
| N1 | C1A | C3A | C10 | 169.8° | 179.2° |
| C1A | N1 | C2 | S2 | 179.0° | 163.9° |
| C1A | N1 | C2 | N3 | 0.2° | 16.1° |
| N1 | C1A | C3A | N3 | 0.1° | 7.2° |
| N1 | C1A | C3A | C7A | 169.6° | 169.2° |
| N1 | C1A | C10 | C9 | 165.8° | 174.5° |
| N1 | C1A | C10 | H10 | 14.2° | 5.5° |
| C2 | N1 | C1A | C3A | 0.1° | 4.9° |
| C2 | N1 | C1A | C10 | 167.1° | 176.0° |
| N1 | C2 | S2 | N3 | 179.1° | 180.0° |
| N1 | C2 | N3 | C3A | 0.3° | 20.9° |
| N1 | C2 | N3 | C4 | 160.6° | 152.6° |
| HN1 | N1 | C1A | C3A | 125.1° | 175.1° |
| HN1 | N1 | C1A | C10 | 41.9° | 4.0° |
| HN1 | N1 | C2 | S2 | 55.8° | 16.2° |
| HN1 | N1 | C2 | N3 | 125.0° | 163.9° |
| C1A | C3A | N3 | C2 | 0.2° | 17.2° |
| C1A | C3A | N3 | C7A | 170.3° | 175.8° |
| C1A | C3A | N3 | C4 | 158.3° | 157.2° |
| C1A | C3A | C7A | C7 | 175.8° | 171.0° |
| C1A | C3A | C7A | C8 | 0.1° | 9.2° |
| C3A | C1A | C10 | C9 | 0.1° | 6.4° |
| C3A | C1A | C10 | H10 | 179.9° | 173.5° |
| C10 | C1A | C3A | N3 | 169.7° | 172.0° |
| C10 | C1A | C3A | C7A | 0.1° | 11.5° |
| C1A | C10 | C9 | C8 | 0.0° | 0.5° |
| C1A | C10 | C9 | H10 | 180.0° | 180.0° |
| C1A | C10 | C9 | H9 | 180.0° | 179.4° |
| S2 | C2 | N3 | C3A | 179.0° | 159.0° |
| S2 | C2 | N3 | C4 | 18.6° | 27.4° |
| C2 | N3 | C3A | C4 | 158.1° | 174.4° |
| C2 | N3 | C3A | C7A | 170.5° | 158.5° |
| C2 | N3 | C4 | C5 | 129.5° | 136.0° |
| C2 | N3 | C4 | H41 | 105.2° | 15.6° |
| C2 | N3 | C4 | H42 | 4.3° | 103.6° |
| C3A | N3 | C4 | C5 | 75.0° | 51.0° |
| C3A | N3 | C4 | H41 | 50.3° | 171.4° |
| C3A | N3 | C4 | H42 | 159.7° | 69.3° |
| N3 | C3A | C7A | C7 | 15.2° | 4.2° |
| N3 | C3A | C7A | C8 | 169.1° | 175.6° |
| C4 | N3 | C3A | C7A | 31.4° | 27.0° |
| N3 | C4 | C5 | H41 | 125.3° | 120.4° |
| N3 | C4 | C5 | H42 | 125.2° | 120.3° |
| N3 | C4 | H41 | H42 | 117.8° | 119.3° |
| N3 | C4 | C5 | N6 | 48.4° | 80.3° |
| N3 | C4 | C5 | C11 | 159.4° | 158.7° |
| N3 | C4 | C5 | H5 | 72.4° | 40.7° |
| C3A | C7A | C7 | N6 | 63.0° | 36.4° |
| C3A | C7A | C7 | C8 | 175.6° | 179.8° |
| C3A | C7A | C7 | H71 | 62.2° | 84.4° |
| C3A | C7A | C7 | H72 | 171.7° | 157.2° |
| C3A | C7A | C8 | CL8 | 177.0° | 177.9° |
| C3A | C7A | C8 | C9 | 0.0° | 2.1° |
| C5 | C4 | H41 | H42 | 117.9° | 119.3° |
| C4 | C5 | N6 | C11 | 109.3° | 121.0° |
| C4 | C5 | N6 | H5 | 122.2° | 121.0° |
| C4 | C5 | C11 | H5 | 120.3° | 118.0° |
| C4 | C5 | N6 | C7 | 30.2° | 93.2° |
| C4 | C5 | N6 | C12 | 179.8° | 150.0° |
| C4 | C5 | C11 | H111 | 180.0° | 51.6° |
| C4 | C5 | C11 | H112 | 54.7° | 171.6° |
| C4 | C5 | C11 | H113 | 54.8° | 68.4° |
| H41 | C4 | C5 | N6 | 76.9° | 159.3° |
| H41 | C4 | C5 | C11 | 34.1° | 38.3° |
| H41 | C4 | C5 | H5 | 162.4° | 79.7° |
| H42 | C4 | C5 | N6 | 173.6° | 40.0° |
| H42 | C4 | C5 | C11 | 75.4° | 81.0° |
| H42 | C4 | C5 | H5 | 52.8° | 161.0° |
| N6 | C5 | C11 | H5 | 119.2° | 118.0° |
| C5 | N6 | C7 | C12 | 151.9° | 116.7° |
| C5 | N6 | C7 | C7A | 90.9° | 68.2° |
| C5 | N6 | C7 | H71 | 34.3° | 52.6° |
| C5 | N6 | C7 | H72 | 143.8° | 171.1° |
| N6 | C5 | C11 | H111 | 59.6° | 175.5° |
| N6 | C5 | C11 | H112 | 65.7° | 64.4° |
| N6 | C5 | C11 | H113 | 175.2° | 55.6° |
| C5 | N6 | C12 | C13 | 112.0° | 175.4° |
| C5 | N6 | C12 | H121 | 122.8° | 64.5° |
| C5 | N6 | C12 | H122 | 13.3° | 55.4° |
| C11 | C5 | N6 | C7 | 79.0° | 145.8° |
| C11 | C5 | N6 | C12 | 70.6° | 29.0° |
| C5 | C11 | H111 | H112 | 125.3° | 120.0° |
| C5 | C11 | H111 | H113 | 125.2° | 120.0° |
| C5 | C11 | H112 | H113 | 121.4° | 120.0° |
| H5 | C5 | N6 | C7 | 152.4° | 27.8° |
| H5 | C5 | N6 | C12 | 58.0° | 89.0° |
| H5 | C5 | C11 | H111 | 59.7° | 66.5° |
| H5 | C5 | C11 | H112 | 175.1° | 53.6° |
| H5 | C5 | C11 | H113 | 65.5° | 173.6° |
| N6 | C7 | C7A | H71 | 125.2° | 120.8° |
| N6 | C7 | C7A | H72 | 125.2° | 120.8° |
| N6 | C7 | H71 | H72 | 118.1° | 118.6° |
| N6 | C7 | C7A | C8 | 121.4° | 143.4° |
| C7 | N6 | C12 | C13 | 99.6° | 54.8° |
| C7 | N6 | C12 | H121 | 25.7° | 174.8° |
| C7 | N6 | C12 | H122 | 135.2° | 65.2° |
| C12 | N6 | C7 | C7A | 117.2° | 175.1° |
| C12 | N6 | C7 | H71 | 117.6° | 64.2° |
| C12 | N6 | C7 | H72 | 8.0° | 54.3° |
| N6 | C12 | C13 | H121 | 125.3° | 120.0° |
| N6 | C12 | C13 | H122 | 125.2° | 120.0° |
| N6 | C12 | H121 | H122 | 118.1° | 120.0° |
| N6 | C12 | C13 | C14 | 153.8° | 128.2° |
| N6 | C12 | C13 | H13 | 26.2° | 51.8° |
| C7A | C7 | H71 | H72 | 118.1° | 118.4° |
| C7 | C7A | C8 | CL8 | 7.3° | 1.9° |
| C7 | C7A | C8 | C9 | 175.7° | 178.1° |
| H71 | C7 | C7A | C8 | 113.4° | 95.7° |
| H72 | C7 | C7A | C8 | 3.8° | 22.6° |
| C7A | C8 | CL8 | C9 | 177.0° | 180.0° |
| C7A | C8 | C9 | C10 | 0.0° | 2.8° |
| C7A | C8 | C9 | H9 | 180.0° | 177.2° |
| CL8 | C8 | C9 | C10 | 177.0° | 177.2° |
| CL8 | C8 | C9 | H9 | 3.0° | 2.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.5° |
| H9 | C9 | C10 | H10 | 0.0° | 0.5° |
| H111 | C11 | H112 | H113 | 121.5° | 120.0° |
| C13 | C12 | H121 | H122 | 118.1° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 176.9° | 172.6° |
| C12 | C13 | C14 | C16 | 1.0° | 7.4° |
| H121 | C12 | C13 | C14 | 28.5° | 111.8° |
| H121 | C12 | C13 | H13 | 151.5° | 68.2° |
| H122 | C12 | C13 | C14 | 81.0° | 8.2° |
| H122 | C12 | C13 | H13 | 99.0° | 171.8° |
| C13 | C14 | C15 | C16 | 177.7° | 179.9° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C13 | C14 | C15 | H152 | 54.7° | 60.0° |
| C13 | C14 | C15 | H153 | 54.7° | 60.0° |
| C13 | C14 | C16 | H161 | 180.0° | 5.3° |
| C13 | C14 | C16 | H162 | 54.7° | 125.2° |
| C13 | C14 | C16 | H163 | 54.8° | 114.8° |
| H13 | C13 | C14 | C15 | 3.1° | 7.4° |
| H13 | C13 | C14 | C16 | 179.0° | 172.6° |
| C14 | C15 | H151 | H152 | 125.3° | 120.1° |
| C14 | C15 | H151 | H153 | 125.3° | 120.0° |
| C14 | C15 | H152 | H153 | 119.0° | 120.0° |
| C15 | C14 | C16 | H161 | 2.6° | 174.7° |
| C15 | C14 | C16 | H162 | 127.8° | 54.7° |
| C15 | C14 | C16 | H163 | 122.6° | 65.3° |
| C16 | C14 | C15 | H151 | 2.3° | 0.1° |
| C16 | C14 | C15 | H152 | 123.0° | 120.0° |
| C16 | C14 | C15 | H153 | 127.6° | 120.0° |
| C14 | C16 | H161 | H162 | 125.2° | 120.0° |
| C14 | C16 | H161 | H163 | 125.2° | 120.1° |
| C14 | C16 | H162 | H163 | 113.5° | 120.1° |
| H151 | C15 | H152 | H153 | 118.9° | 119.9° |
| H161 | C16 | H162 | H163 | 113.5° | 120.0° |
