TB7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | O5 | sing | 1.45Å | 1.43Å | |
| O5 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O7 | doub | 1.21Å | 1.22Å | |
| C6 | N8 | sing | 1.35Å | 1.37Å | |
| N8 | C9 | sing | 1.47Å | 1.48Å | |
| N8 | C11 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | N12 | sing | 1.47Å | 1.42Å | |
| N12 | C13 | sing | 1.37Å | 1.35Å | |
| C13 | N14 | sing | 1.36Å | 1.36Å | |
| C13 | N23 | doub | 1.31Å | 1.28Å | |
| N14 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C22 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.39Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 109.9° | 109.5° |
| C1 | C2 | O5 | 111.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C3 | C2 | C4 | 107.9° | 109.5° |
| C3 | C2 | O5 | 106.4° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C4 | C2 | O5 | 111.7° | 109.4° |
| C2 | C4 | H41C | 109.5° | 109.4° |
| C2 | C4 | H42C | 109.5° | 109.4° |
| C2 | C4 | H43C | 109.5° | 109.5° |
| C2 | O5 | C6 | 112.4° | 116.9° |
| O5 | C6 | O7 | 123.8° | 120.0° |
| O5 | C6 | N8 | 111.7° | 120.0° |
| O7 | C6 | N8 | 124.6° | 120.0° |
| C6 | N8 | C9 | 126.3° | 136.0° |
| C6 | N8 | C11 | 123.6° | 136.0° |
| C9 | N8 | C11 | 92.3° | 87.9° |
| N8 | C9 | C10 | 87.1° | 88.0° |
| N8 | C9 | H91C | 114.8° | 113.5° |
| N8 | C9 | H92C | 114.7° | 113.4° |
| N8 | C11 | C10 | 87.8° | 87.9° |
| N8 | C11 | H111 | 114.6° | 113.5° |
| N8 | C11 | H112 | 114.6° | 113.5° |
| C9 | C10 | C11 | 87.5° | 83.3° |
| C9 | C10 | N12 | 112.3° | 114.3° |
| C10 | C9 | H91C | 114.7° | 113.4° |
| C10 | C9 | H92C | 114.7° | 113.4° |
| C9 | C10 | H10 | 115.3° | 114.2° |
| C11 | C10 | N12 | 104.8° | 114.1° |
| C10 | C11 | H111 | 114.6° | 113.4° |
| C10 | C11 | H112 | 114.6° | 113.5° |
| C11 | C10 | H10 | 115.3° | 114.4° |
| C10 | N12 | C13 | 119.4° | 120.0° |
| N12 | C10 | H10 | 117.4° | 113.4° |
| C10 | N12 | H12 | 120.3° | 120.0° |
| N12 | C13 | N14 | 110.4° | 118.4° |
| N12 | C13 | N23 | 126.8° | 118.4° |
| C13 | N12 | H12 | 120.3° | 120.0° |
| N14 | C13 | N23 | 122.8° | 123.2° |
| C13 | N14 | C15 | 126.0° | 120.3° |
| C13 | N14 | H14 | 117.0° | 119.8° |
| C13 | N23 | C22 | 116.4° | 121.7° |
| N14 | C15 | O16 | 125.9° | 121.3° |
| N14 | C15 | C17 | 112.0° | 117.4° |
| C15 | N14 | H14 | 117.0° | 119.9° |
| O16 | C15 | C17 | 122.1° | 121.3° |
| C15 | C17 | C18 | 119.1° | 122.0° |
| C15 | C17 | C22 | 119.6° | 118.4° |
| C18 | C17 | C22 | 121.4° | 119.6° |
| C17 | C18 | C19 | 116.2° | 117.9° |
| C17 | C18 | H18 | 121.8° | 121.0° |
| C17 | C22 | N21 | 122.9° | 119.8° |
| C17 | C22 | N23 | 123.2° | 118.9° |
| C18 | C19 | C20 | 118.8° | 119.6° |
| C19 | C18 | H18 | 121.9° | 121.1° |
| C18 | C19 | H19 | 120.6° | 120.2° |
| C19 | C20 | N21 | 125.3° | 121.7° |
| C20 | C19 | H19 | 120.6° | 120.2° |
| C19 | C20 | H20 | 117.4° | 119.1° |
| C20 | N21 | C22 | 115.4° | 121.4° |
| N21 | C20 | H20 | 117.3° | 119.1° |
| N21 | C22 | N23 | 113.9° | 121.4° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.4° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.4° | 109.5° |
| H91C | C9 | H92C | 109.5° | 112.8° |
| H111 | C11 | H112 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.4° | 120.0° |
| C1 | C2 | C3 | O5 | 120.6° | 120.0° |
| C1 | C2 | C4 | O5 | 124.5° | 120.0° |
| C1 | C2 | O5 | C6 | 64.5° | 60.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 180.0° | 60.0° |
| C1 | C2 | C3 | H32C | 60.0° | 180.0° |
| C1 | C2 | C3 | H33C | 60.0° | 60.0° |
| C1 | C2 | C4 | H41C | 180.0° | 60.0° |
| C1 | C2 | C4 | H42C | 60.0° | 180.0° |
| C1 | C2 | C4 | H43C | 60.0° | 60.0° |
| C3 | C2 | C4 | O5 | 116.6° | 120.0° |
| C3 | C2 | O5 | C6 | 176.5° | 60.0° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 61.1° | 180.0° |
| C3 | C2 | C4 | H42C | 178.9° | 60.0° |
| C3 | C2 | C4 | H43C | 58.9° | 60.0° |
| C4 | C2 | O5 | C6 | 59.0° | 180.0° |
| C4 | C2 | C1 | H11C | 61.8° | 180.0° |
| C4 | C2 | C1 | H12C | 178.2° | 60.0° |
| C4 | C2 | C1 | H13C | 58.2° | 60.0° |
| C4 | C2 | C3 | H31C | 60.5° | 60.0° |
| C4 | C2 | C3 | H32C | 59.5° | 60.0° |
| C4 | C2 | C3 | H33C | 179.4° | 180.0° |
| C2 | C4 | H41C | H42C | 120.0° | 120.0° |
| C2 | C4 | H41C | H43C | 120.0° | 120.0° |
| C2 | C4 | H42C | H43C | 120.0° | 120.0° |
| C2 | O5 | C6 | O7 | 4.7° | 0.0° |
| C2 | O5 | C6 | N8 | 175.1° | 180.0° |
| O5 | C2 | C1 | H11C | 62.7° | 60.0° |
| O5 | C2 | C1 | H12C | 57.3° | 60.0° |
| O5 | C2 | C1 | H13C | 177.3° | 180.0° |
| O5 | C2 | C3 | H31C | 59.4° | 180.0° |
| O5 | C2 | C3 | H32C | 179.4° | 59.9° |
| O5 | C2 | C3 | H33C | 60.6° | 60.1° |
| O5 | C2 | C4 | H41C | 55.5° | 60.0° |
| O5 | C2 | C4 | H42C | 64.6° | 60.0° |
| O5 | C2 | C4 | H43C | 175.5° | 180.0° |
| O5 | C6 | O7 | N8 | 179.8° | 180.0° |
| O5 | C6 | N8 | C9 | 161.2° | 180.0° |
| O5 | C6 | N8 | C11 | 37.9° | 0.4° |
| O7 | C6 | N8 | C9 | 19.0° | 0.1° |
| O7 | C6 | N8 | C11 | 142.3° | 179.6° |
| C6 | N8 | C9 | C11 | 135.9° | 179.8° |
| C6 | N8 | C9 | C10 | 153.4° | 152.9° |
| C6 | N8 | C11 | C10 | 155.2° | 153.0° |
| C6 | N8 | C9 | H91C | 90.6° | 38.1° |
| C6 | N8 | C9 | H92C | 37.4° | 92.3° |
| C6 | N8 | C11 | H111 | 39.0° | 92.3° |
| C6 | N8 | C11 | H112 | 88.7° | 38.2° |
| N8 | C9 | C10 | H91C | 116.0° | 114.8° |
| N8 | C9 | C10 | H92C | 116.0° | 114.7° |
| C9 | N8 | C11 | C10 | 17.6° | 27.3° |
| N8 | C9 | C10 | N12 | 121.7° | 139.6° |
| N8 | C9 | H91C | H92C | 130.7° | 130.8° |
| C9 | N8 | C11 | H111 | 98.6° | 87.4° |
| C9 | N8 | C11 | H112 | 133.7° | 142.1° |
| N8 | C9 | C10 | H10 | 100.2° | 87.5° |
| N8 | C11 | C10 | H111 | 116.1° | 114.8° |
| N8 | C11 | C10 | H112 | 116.1° | 114.7° |
| N8 | C11 | C10 | N12 | 129.3° | 139.8° |
| C11 | N8 | C9 | H91C | 133.5° | 142.1° |
| C11 | N8 | C9 | H92C | 98.4° | 87.4° |
| N8 | C11 | H111 | H112 | 130.3° | 130.8° |
| N8 | C11 | C10 | H10 | 100.0° | 87.4° |
| C9 | C10 | C11 | N12 | 112.4° | 113.6° |
| C9 | C10 | C11 | H10 | 116.9° | 113.6° |
| C9 | C10 | N12 | H10 | 137.1° | 133.3° |
| C9 | C10 | N12 | C13 | 98.2° | 155.0° |
| C10 | C9 | H91C | H92C | 130.6° | 130.8° |
| C9 | C10 | C11 | H111 | 99.2° | 88.5° |
| C9 | C10 | C11 | H112 | 133.0° | 140.9° |
| C9 | C10 | N12 | H12 | 81.8° | 25.0° |
| C11 | C10 | N12 | H10 | 129.4° | 133.3° |
| C11 | C10 | N12 | C13 | 168.4° | 111.6° |
| C11 | C10 | C9 | H91C | 132.7° | 141.0° |
| C11 | C10 | C9 | H92C | 99.3° | 88.5° |
| C10 | C11 | H111 | H112 | 130.3° | 130.9° |
| C11 | C10 | N12 | H12 | 11.6° | 68.5° |
| C10 | N12 | C13 | H12 | 180.0° | 179.9° |
| C10 | N12 | C13 | N14 | 176.8° | 180.0° |
| C10 | N12 | C13 | N23 | 3.4° | 0.4° |
| N12 | C10 | C9 | H91C | 122.3° | 105.6° |
| N12 | C10 | C9 | H92C | 5.7° | 24.9° |
| N12 | C10 | C11 | H111 | 13.2° | 25.0° |
| N12 | C10 | C11 | H112 | 114.6° | 105.5° |
| N12 | C13 | N14 | N23 | 179.8° | 179.6° |
| N12 | C13 | N14 | C15 | 179.1° | 180.0° |
| N12 | C13 | N23 | C22 | 179.9° | 179.7° |
| C13 | N12 | C10 | H10 | 39.0° | 21.7° |
| N12 | C13 | N14 | H14 | 0.9° | 0.0° |
| C13 | N14 | C15 | H14 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 178.7° | 180.0° |
| C13 | N14 | C15 | C17 | 1.3° | 0.0° |
| N14 | C13 | N23 | C22 | 0.0° | 0.7° |
| N14 | C13 | N12 | H12 | 3.2° | 0.1° |
| N23 | C13 | N14 | C15 | 0.7° | 0.4° |
| C13 | N23 | C22 | C17 | 0.0° | 0.6° |
| C13 | N23 | C22 | N21 | 179.7° | 179.6° |
| N23 | C13 | N12 | H12 | 176.6° | 179.7° |
| N23 | C13 | N14 | H14 | 179.3° | 179.7° |
| N14 | C15 | O16 | C17 | 180.0° | 180.0° |
| N14 | C15 | C17 | C18 | 179.9° | 180.0° |
| N14 | C15 | C17 | C22 | 1.2° | 0.0° |
| O16 | C15 | C17 | C18 | 0.1° | 0.0° |
| O16 | C15 | C17 | C22 | 178.8° | 180.0° |
| O16 | C15 | N14 | H14 | 1.3° | 0.0° |
| C15 | C17 | C18 | C22 | 178.9° | 180.0° |
| C15 | C17 | C18 | C19 | 179.0° | 180.0° |
| C15 | C17 | C22 | N21 | 179.0° | 180.0° |
| C15 | C17 | C22 | N23 | 0.6° | 0.3° |
| C17 | C15 | N14 | H14 | 178.7° | 180.0° |
| C15 | C17 | C18 | H18 | 1.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | N21 | 0.1° | 0.0° |
| C18 | C17 | C22 | N23 | 179.6° | 179.8° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C22 | N21 | C20 | 0.0° | 0.0° |
| C17 | C22 | N21 | N23 | 179.6° | 179.8° |
| C22 | C17 | C18 | H18 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | N21 | C22 | N23 | 179.7° | 179.7° |
| N21 | C20 | C19 | H19 | 179.9° | 179.9° |
| C22 | N21 | C20 | H20 | 179.9° | 179.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
| H91C | C9 | C10 | H10 | 15.8° | 27.3° |
| H92C | C9 | C10 | H10 | 143.8° | 157.8° |
| H111 | C11 | C10 | H10 | 143.9° | 157.8° |
| H112 | C11 | C10 | H10 | 16.1° | 27.3° |
| H10 | C10 | N12 | H12 | 141.0° | 158.3° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
