TB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1A | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.44Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1A | C3A | doub | 1.40Å | 1.39Å | Aromatic |
| C1A | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | S2 | doub | 1.71Å | 1.77Å | |
| C2 | N3 | sing | 1.33Å | 1.48Å | Aromatic |
| N3 | C3A | sing | 1.43Å | 1.42Å | Aromatic |
| N3 | C4 | sing | 1.46Å | 1.45Å | |
| C3A | C7A | sing | 1.36Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.50Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N6 | sing | 1.43Å | 1.48Å | |
| C5 | C11 | sing | 1.53Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| N6 | C7 | sing | 1.45Å | 1.46Å | |
| N6 | C12 | sing | 1.47Å | 1.47Å | |
| C7 | C7A | sing | 1.51Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7A | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| CL9 | C9 | sing | 1.74Å | 1.76Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| 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 | 1.46Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | doub | 1.31Å | 1.34Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | N1 | C2 | 108.7° | 108.0° |
| C1A | N1 | HN1 | 112.5° | 126.1° |
| N1 | C1A | C3A | 107.5° | 107.6° |
| N1 | C1A | C10 | 132.8° | 132.9° |
| C2 | N1 | HN1 | 112.5° | 126.0° |
| N1 | C2 | S2 | 124.1° | 125.9° |
| N1 | C2 | N3 | 107.5° | 108.3° |
| C3A | C1A | C10 | 119.7° | 119.4° |
| C1A | C3A | N3 | 112.7° | 103.8° |
| C1A | C3A | C7A | 125.7° | 121.1° |
| C1A | C10 | C9 | 119.8° | 119.0° |
| C1A | C10 | H10 | 118.1° | 120.5° |
| S2 | C2 | N3 | 128.4° | 125.9° |
| C2 | N3 | C3A | 103.7° | 108.3° |
| C2 | N3 | C4 | 123.6° | 131.5° |
| C3A | N3 | C4 | 131.4° | 119.9° |
| N3 | C3A | C7A | 121.6° | 134.9° |
| N3 | C4 | C5 | 118.0° | 110.8° |
| N3 | C4 | H41 | 109.1° | 109.2° |
| N3 | C4 | H42 | 109.1° | 109.2° |
| C3A | C7A | C7 | 124.6° | 126.6° |
| C3A | C7A | C8 | 115.4° | 118.3° |
| C5 | C4 | H41 | 109.2° | 109.2° |
| C5 | C4 | H42 | 109.1° | 109.2° |
| C4 | C5 | N6 | 120.8° | 113.6° |
| C4 | C5 | C11 | 101.4° | 108.6° |
| C4 | C5 | H5 | 106.4° | 108.7° |
| H41 | C4 | H42 | 101.0° | 109.2° |
| N6 | C5 | C11 | 105.2° | 108.7° |
| N6 | C5 | H5 | 102.8° | 108.7° |
| C5 | N6 | C7 | 118.7° | 112.6° |
| C5 | N6 | C12 | 119.5° | 106.6° |
| C11 | C5 | H5 | 121.6° | 108.6° |
| C5 | C11 | H111 | 101.5° | 109.4° |
| C5 | C11 | H112 | 115.3° | 109.5° |
| C5 | C11 | H113 | 115.2° | 109.4° |
| C7 | N6 | C12 | 121.0° | 106.7° |
| N6 | C7 | C7A | 119.9° | 112.4° |
| N6 | C7 | H71 | 108.4° | 109.0° |
| N6 | C7 | H72 | 108.4° | 108.9° |
| N6 | C12 | C13 | 106.0° | 109.5° |
| N6 | C12 | H121 | 113.5° | 109.5° |
| N6 | C12 | H122 | 113.5° | 109.5° |
| C7A | C7 | H71 | 108.5° | 108.9° |
| C7A | C7 | H72 | 108.5° | 108.9° |
| C7 | C7A | C8 | 119.6° | 115.1° |
| H71 | C7 | H72 | 101.6° | 108.7° |
| C7A | C8 | C9 | 118.7° | 120.8° |
| C7A | C8 | H8 | 119.7° | 119.6° |
| C9 | C8 | H8 | 121.6° | 119.6° |
| C8 | C9 | CL9 | 121.1° | 119.8° |
| C8 | C9 | C10 | 120.7° | 120.5° |
| CL9 | C9 | C10 | 118.0° | 119.7° |
| C9 | C10 | H10 | 122.0° | 120.5° |
| H111 | C11 | H112 | 115.4° | 109.5° |
| H111 | C11 | H113 | 115.2° | 109.5° |
| H112 | C11 | H113 | 95.2° | 109.5° |
| C13 | C12 | H121 | 113.5° | 109.4° |
| C13 | C12 | H122 | 113.5° | 109.5° |
| C12 | C13 | C14 | 129.8° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| H121 | C12 | H122 | 97.0° | 109.4° |
| C14 | C13 | H13 | 110.1° | 120.0° |
| C13 | C14 | C15 | 107.6° | 120.1° |
| C13 | C14 | C16 | 117.0° | 120.0° |
| C15 | C14 | C16 | 135.3° | 119.9° |
| C14 | C15 | H151 | 107.7° | 109.6° |
| C14 | C15 | H152 | 112.9° | 109.5° |
| C14 | C15 | H153 | 112.9° | 109.5° |
| C14 | C16 | H161 | 117.0° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.6° |
| C14 | C16 | H163 | 109.5° | 109.4° |
| H151 | C15 | H152 | 112.9° | 109.5° |
| H151 | C15 | H153 | 112.9° | 109.4° |
| H152 | C15 | H153 | 97.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 100.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | N1 | C2 | HN1 | 125.3° | 179.9° |
| N1 | C1A | C3A | C10 | 178.9° | 179.3° |
| C1A | N1 | C2 | S2 | 179.0° | 163.9° |
| C1A | N1 | C2 | N3 | 0.1° | 16.1° |
| N1 | C1A | C3A | N3 | 0.1° | 7.3° |
| N1 | C1A | C3A | C7A | 178.9° | 169.2° |
| N1 | C1A | C10 | C9 | 178.6° | 174.6° |
| N1 | C1A | C10 | H10 | 1.4° | 5.4° |
| C2 | N1 | C1A | C3A | 0.1° | 4.8° |
| C2 | N1 | C1A | C10 | 178.8° | 176.1° |
| N1 | C2 | S2 | N3 | 178.9° | 179.9° |
| N1 | C2 | N3 | C3A | 0.0° | 20.9° |
| N1 | C2 | N3 | C4 | 168.3° | 152.6° |
| HN1 | N1 | C1A | C3A | 125.1° | 175.1° |
| HN1 | N1 | C1A | C10 | 53.6° | 4.0° |
| HN1 | N1 | C2 | S2 | 55.7° | 16.2° |
| HN1 | N1 | C2 | N3 | 125.2° | 163.9° |
| C1A | C3A | N3 | C2 | 0.0° | 17.3° |
| C1A | C3A | N3 | C7A | 179.0° | 175.7° |
| C1A | C3A | N3 | C4 | 166.9° | 157.2° |
| C1A | C3A | C7A | C7 | 172.8° | 171.0° |
| C1A | C3A | C7A | C8 | 0.1° | 9.2° |
| C3A | C1A | C10 | C9 | 0.0° | 6.4° |
| C3A | C1A | C10 | H10 | 180.0° | 173.6° |
| C10 | C1A | C3A | N3 | 179.0° | 172.0° |
| C10 | C1A | C3A | C7A | 0.0° | 11.5° |
| C1A | C10 | C9 | C8 | 0.0° | 0.6° |
| C1A | C10 | C9 | CL9 | 175.0° | 179.5° |
| C1A | C10 | C9 | H10 | 180.0° | 180.0° |
| S2 | C2 | N3 | C3A | 179.0° | 159.0° |
| S2 | C2 | N3 | C4 | 10.7° | 27.4° |
| C2 | N3 | C3A | C4 | 167.0° | 174.4° |
| C2 | N3 | C3A | C7A | 179.0° | 158.5° |
| C2 | N3 | C4 | C5 | 141.4° | 136.1° |
| C2 | N3 | C4 | H41 | 93.3° | 15.7° |
| C2 | N3 | C4 | H42 | 16.1° | 103.6° |
| C3A | N3 | C4 | C5 | 53.9° | 51.0° |
| C3A | N3 | C4 | H41 | 71.4° | 171.3° |
| C3A | N3 | C4 | H42 | 179.1° | 69.3° |
| N3 | C3A | C7A | C7 | 8.3° | 4.2° |
| N3 | C3A | C7A | C8 | 179.0° | 175.6° |
| C4 | N3 | C3A | C7A | 14.0° | 27.1° |
| N3 | C4 | C5 | H41 | 125.3° | 120.3° |
| N3 | C4 | C5 | H42 | 125.2° | 120.3° |
| N3 | C4 | H41 | H42 | 114.8° | 119.3° |
| N3 | C4 | C5 | N6 | 48.9° | 80.3° |
| N3 | C4 | C5 | C11 | 164.5° | 158.7° |
| N3 | C4 | C5 | H5 | 67.4° | 40.7° |
| C3A | C7A | C7 | N6 | 52.9° | 36.5° |
| C3A | C7A | C7 | C8 | 172.3° | 179.8° |
| C3A | C7A | C7 | H71 | 72.3° | 84.4° |
| C3A | C7A | C7 | H72 | 178.1° | 157.2° |
| C3A | C7A | C8 | C9 | 0.2° | 2.0° |
| C3A | C7A | C8 | H8 | 179.8° | 177.9° |
| C5 | C4 | H41 | H42 | 114.9° | 119.4° |
| C4 | C5 | N6 | C11 | 113.7° | 121.0° |
| C4 | C5 | N6 | H5 | 118.1° | 121.0° |
| C4 | C5 | C11 | H5 | 117.6° | 118.0° |
| C4 | C5 | N6 | C7 | 11.5° | 93.3° |
| C4 | C5 | N6 | C12 | 158.2° | 150.0° |
| C4 | C5 | C11 | H111 | 180.0° | 51.6° |
| C4 | C5 | C11 | H112 | 54.7° | 171.6° |
| C4 | C5 | C11 | H113 | 54.7° | 68.4° |
| H41 | C4 | C5 | N6 | 76.4° | 159.4° |
| H41 | C4 | C5 | C11 | 39.2° | 38.4° |
| H41 | C4 | C5 | H5 | 167.4° | 79.6° |
| H42 | C4 | C5 | N6 | 174.2° | 40.0° |
| H42 | C4 | C5 | C11 | 70.3° | 81.0° |
| H42 | C4 | C5 | H5 | 57.9° | 161.0° |
| N6 | C5 | C11 | H5 | 115.8° | 118.0° |
| C5 | N6 | C7 | C12 | 169.5° | 116.6° |
| C5 | N6 | C7 | C7A | 66.3° | 68.3° |
| C5 | N6 | C7 | H71 | 59.0° | 52.5° |
| C5 | N6 | C7 | H72 | 168.5° | 171.0° |
| N6 | C5 | C11 | H111 | 53.5° | 175.5° |
| N6 | C5 | C11 | H112 | 71.9° | 64.4° |
| N6 | C5 | C11 | H113 | 178.7° | 55.6° |
| C5 | N6 | C12 | C13 | 95.8° | 175.4° |
| C5 | N6 | C12 | H121 | 138.9° | 64.7° |
| C5 | N6 | C12 | H122 | 29.4° | 55.3° |
| C11 | C5 | N6 | C7 | 102.2° | 145.7° |
| C11 | C5 | N6 | C12 | 88.1° | 29.0° |
| C5 | C11 | H111 | H112 | 125.3° | 120.1° |
| C5 | C11 | H111 | H113 | 125.2° | 119.9° |
| C5 | C11 | H112 | H113 | 121.1° | 119.9° |
| H5 | C5 | N6 | C7 | 129.6° | 27.7° |
| H5 | C5 | N6 | C12 | 40.1° | 89.0° |
| H5 | C5 | C11 | H111 | 62.4° | 66.4° |
| H5 | C5 | C11 | H112 | 172.3° | 53.6° |
| H5 | C5 | C11 | H113 | 62.8° | 173.6° |
| N6 | C7 | C7A | H71 | 125.2° | 120.9° |
| N6 | C7 | C7A | H72 | 125.2° | 120.7° |
| N6 | C7 | H71 | H72 | 114.1° | 118.6° |
| N6 | C7 | C7A | C8 | 134.7° | 143.3° |
| C7 | N6 | C12 | C13 | 73.6° | 54.8° |
| C7 | N6 | C12 | H121 | 51.6° | 174.8° |
| C7 | N6 | C12 | H122 | 161.2° | 65.3° |
| C12 | N6 | C7 | C7A | 103.2° | 175.1° |
| C12 | N6 | C7 | H71 | 131.5° | 64.1° |
| C12 | N6 | C7 | H72 | 22.0° | 54.4° |
| N6 | C12 | C13 | H121 | 125.3° | 120.0° |
| N6 | C12 | C13 | H122 | 125.2° | 120.1° |
| N6 | C12 | H121 | H122 | 119.4° | 120.0° |
| N6 | C12 | C13 | C14 | 160.2° | 128.2° |
| N6 | C12 | C13 | H13 | 19.8° | 51.7° |
| C7A | C7 | H71 | H72 | 114.1° | 118.5° |
| C7 | C7A | C8 | C9 | 173.2° | 178.1° |
| C7 | C7A | C8 | H8 | 6.8° | 1.9° |
| H71 | C7 | C7A | C8 | 100.0° | 95.8° |
| H72 | C7 | C7A | C8 | 9.5° | 22.6° |
| C7A | C8 | C9 | H8 | 180.0° | 180.0° |
| C7A | C8 | C9 | CL9 | 175.0° | 177.2° |
| C7A | C8 | C9 | C10 | 0.2° | 2.9° |
| C8 | C9 | CL9 | C10 | 174.9° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 179.4° |
| H8 | C8 | C9 | CL9 | 5.0° | 2.7° |
| H8 | C8 | C9 | C10 | 179.9° | 177.2° |
| CL9 | C9 | C10 | H10 | 5.0° | 0.5° |
| H111 | C11 | H112 | H113 | 121.1° | 120.1° |
| C13 | C12 | H121 | H122 | 119.4° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 177.0° | 172.6° |
| C12 | C13 | C14 | C16 | 0.9° | 7.4° |
| H121 | C12 | C13 | C14 | 34.9° | 111.8° |
| H121 | C12 | C13 | H13 | 145.1° | 68.3° |
| H122 | C12 | C13 | C14 | 74.5° | 8.1° |
| H122 | C12 | C13 | H13 | 105.5° | 171.8° |
| C13 | C14 | C15 | C16 | 177.4° | 179.9° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C13 | C14 | C15 | H152 | 54.7° | 59.9° |
| C13 | C14 | C15 | H153 | 54.7° | 60.0° |
| C13 | C14 | C16 | H161 | 180.0° | 5.2° |
| C13 | C14 | C16 | H162 | 54.7° | 125.3° |
| C13 | C14 | C16 | H163 | 54.7° | 114.8° |
| H13 | C13 | C14 | C15 | 3.0° | 7.4° |
| H13 | C13 | C14 | C16 | 179.1° | 172.7° |
| C14 | C15 | H151 | H152 | 125.3° | 120.1° |
| C14 | C15 | H151 | H153 | 125.3° | 120.0° |
| C14 | C15 | H152 | H153 | 118.8° | 120.0° |
| C15 | C14 | C16 | H161 | 2.8° | 174.7° |
| C15 | C14 | C16 | H162 | 128.0° | 54.7° |
| C15 | C14 | C16 | H163 | 122.5° | 65.3° |
| C16 | C14 | C15 | H151 | 2.6° | 0.1° |
| C16 | C14 | C15 | H152 | 122.7° | 120.0° |
| C16 | C14 | C15 | H153 | 127.9° | 120.0° |
| C14 | C16 | H161 | H162 | 125.3° | 120.1° |
| C14 | C16 | H161 | H163 | 125.2° | 120.0° |
| C14 | C16 | H162 | H163 | 115.2° | 120.0° |
| H151 | C15 | H152 | H153 | 118.8° | 119.9° |
| H161 | C16 | H162 | H163 | 115.3° | 120.0° |
