3IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | O1 | sing | 1.34Å | 1.25Å | |
| C13 | O2 | doub | 1.21Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 108.8° | 109.9° |
| C2 | N1 | HN1 | 125.7° | 125.1° |
| N1 | C2 | C3 | 110.2° | 110.0° |
| N1 | C2 | H2 | 125.0° | 125.0° |
| C8 | N1 | HN1 | 125.5° | 125.1° |
| N1 | C8 | C7 | 130.1° | 133.5° |
| N1 | C8 | C9 | 107.5° | 107.1° |
| C3 | C2 | H2 | 124.8° | 125.0° |
| C2 | C3 | C9 | 106.2° | 107.0° |
| C2 | C3 | C10 | 127.1° | 126.6° |
| C9 | C3 | C10 | 126.7° | 126.5° |
| C3 | C9 | C4 | 133.7° | 134.0° |
| C3 | C9 | C8 | 107.3° | 106.1° |
| C3 | C10 | C11 | 113.9° | 109.4° |
| C3 | C10 | H101 | 110.6° | 109.4° |
| C3 | C10 | H102 | 110.5° | 109.5° |
| C5 | C4 | C9 | 118.5° | 119.8° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 121.3° | 120.5° |
| C4 | C5 | H5 | 118.4° | 119.8° |
| C9 | C4 | H4 | 121.4° | 120.1° |
| C4 | C9 | C8 | 119.0° | 119.9° |
| C6 | C5 | H5 | 120.3° | 119.7° |
| C5 | C6 | C7 | 121.5° | 120.7° |
| C5 | C6 | H6 | 120.6° | 119.6° |
| C7 | C6 | H6 | 117.9° | 119.7° |
| C6 | C7 | C8 | 117.3° | 119.8° |
| C6 | C7 | H7 | 120.6° | 120.1° |
| C8 | C7 | H7 | 122.1° | 120.1° |
| C7 | C8 | C9 | 122.4° | 119.4° |
| C11 | C10 | H101 | 110.6° | 109.5° |
| C11 | C10 | H102 | 110.7° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C10 | C11 | H111 | 111.0° | 109.5° |
| C10 | C11 | H112 | 111.0° | 109.5° |
| H101 | C10 | H102 | 99.7° | 109.5° |
| C12 | C11 | H111 | 111.1° | 109.5° |
| C12 | C11 | H112 | 111.1° | 109.4° |
| C11 | C12 | C13 | 113.2° | 109.5° |
| C11 | C12 | H121 | 110.8° | 109.5° |
| C11 | C12 | H122 | 110.8° | 109.5° |
| H111 | C11 | H112 | 99.3° | 109.5° |
| C13 | C12 | H121 | 110.9° | 109.5° |
| C13 | C12 | H122 | 110.9° | 109.5° |
| C12 | C13 | O1 | 118.9° | 120.1° |
| C12 | C13 | O2 | 119.0° | 119.9° |
| H121 | C12 | H122 | 99.5° | 109.4° |
| O1 | C13 | O2 | 122.1° | 120.0° |
| C13 | O1 | HO1 | 118.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | HN1 | 180.0° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C9 | 0.1° | 0.2° |
| N1 | C2 | C3 | C10 | 179.6° | 179.9° |
| C2 | N1 | C8 | C7 | 179.8° | 180.0° |
| C2 | N1 | C8 | C9 | 0.2° | 0.3° |
| C8 | N1 | C2 | C3 | 0.2° | 0.0° |
| C8 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C8 | C9 | C3 | 0.2° | 0.4° |
| N1 | C8 | C9 | C4 | 180.0° | 179.7° |
| N1 | C8 | C7 | C6 | 179.9° | 179.9° |
| N1 | C8 | C7 | C9 | 180.0° | 179.7° |
| N1 | C8 | C7 | H7 | 0.1° | 0.1° |
| HN1 | N1 | C2 | C3 | 179.8° | 180.0° |
| HN1 | N1 | C2 | H2 | 0.2° | 0.0° |
| HN1 | N1 | C8 | C7 | 0.2° | 0.0° |
| HN1 | N1 | C8 | C9 | 179.8° | 179.7° |
| C2 | C3 | C9 | C10 | 179.5° | 179.7° |
| C2 | C3 | C9 | C4 | 179.8° | 179.5° |
| C2 | C3 | C9 | C8 | 0.1° | 0.4° |
| C2 | C3 | C10 | C11 | 57.3° | 90.0° |
| C2 | C3 | C10 | H101 | 68.0° | 29.9° |
| C2 | C3 | C10 | H102 | 177.4° | 150.0° |
| H2 | C2 | C3 | C9 | 180.0° | 179.8° |
| H2 | C2 | C3 | C10 | 0.4° | 0.1° |
| C3 | C9 | C4 | C5 | 179.7° | 179.6° |
| C3 | C9 | C4 | C8 | 179.7° | 179.0° |
| C3 | C9 | C4 | H4 | 0.3° | 0.7° |
| C3 | C9 | C8 | C7 | 179.8° | 179.8° |
| C9 | C3 | C10 | C11 | 122.1° | 90.4° |
| C9 | C3 | C10 | H101 | 112.6° | 149.7° |
| C9 | C3 | C10 | H102 | 3.2° | 29.7° |
| C10 | C3 | C9 | C4 | 0.3° | 0.8° |
| C10 | C3 | C9 | C8 | 179.4° | 179.9° |
| C3 | C10 | C11 | H101 | 125.2° | 119.9° |
| C3 | C10 | C11 | H102 | 125.3° | 120.0° |
| C3 | C10 | H101 | H102 | 116.4° | 120.0° |
| C3 | C10 | C11 | C12 | 69.1° | 180.0° |
| C3 | C10 | C11 | H111 | 56.2° | 60.1° |
| C3 | C10 | C11 | H112 | 165.6° | 60.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.6° |
| C9 | C4 | C5 | C6 | 0.1° | 0.3° |
| C9 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.6° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H4 | C4 | C9 | C8 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| H6 | C6 | C7 | C8 | 179.9° | 179.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.8° |
| C11 | C10 | H101 | H102 | 116.5° | 120.1° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 116.9° | 120.1° |
| C10 | C11 | C12 | C13 | 71.1° | 180.0° |
| C10 | C11 | C12 | H121 | 54.1° | 60.0° |
| C10 | C11 | C12 | H122 | 163.6° | 59.9° |
| H101 | C10 | C11 | C12 | 165.7° | 60.0° |
| H101 | C10 | C11 | H111 | 69.0° | 180.0° |
| H101 | C10 | C11 | H112 | 40.4° | 59.9° |
| H102 | C10 | C11 | C12 | 56.2° | 60.0° |
| H102 | C10 | C11 | H111 | 178.5° | 59.9° |
| H102 | C10 | C11 | H112 | 69.1° | 180.0° |
| C12 | C11 | H111 | H112 | 117.0° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 116.6° | 119.9° |
| C11 | C12 | C13 | O1 | 165.5° | 180.0° |
| C11 | C12 | C13 | O2 | 14.0° | 0.0° |
| H111 | C11 | C12 | C13 | 163.7° | 60.0° |
| H111 | C11 | C12 | H121 | 71.1° | 179.9° |
| H111 | C11 | C12 | H122 | 38.4° | 60.0° |
| H112 | C11 | C12 | C13 | 54.2° | 60.0° |
| H112 | C11 | C12 | H121 | 179.4° | 60.0° |
| H112 | C11 | C12 | H122 | 71.1° | 179.9° |
| C13 | C12 | H121 | H122 | 116.8° | 120.0° |
| C12 | C13 | O1 | O2 | 179.5° | 180.0° |
| C12 | C13 | O1 | HO1 | 180.0° | 180.0° |
| H121 | C12 | C13 | O1 | 40.2° | 60.0° |
| H121 | C12 | C13 | O2 | 139.2° | 120.0° |
| H122 | C12 | C13 | O1 | 69.3° | 60.0° |
| H122 | C12 | C13 | O2 | 111.2° | 120.1° |
| O2 | C13 | O1 | HO1 | 0.5° | 0.0° |
