I81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.4° | 117.0° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.4° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C2 | C14 | 116.4° | 120.0° |
| O1 | C2 | C3 | 123.2° | 120.1° |
| C14 | C2 | C3 | 120.4° | 119.9° |
| C2 | C14 | C6 | 120.6° | 119.9° |
| C2 | C14 | H21 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H12 | 120.4° | 120.0° |
| C14 | C6 | C7 | 120.3° | 120.0° |
| C14 | C6 | C5 | 118.6° | 120.1° |
| C6 | C14 | H21 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H2 | 119.9° | 119.9° |
| C4 | C3 | H12 | 120.4° | 120.1° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C6 | C7 | N1 | 114.6° | 109.5° |
| C6 | C7 | H4 | 108.2° | 109.5° |
| C6 | C7 | H5 | 108.2° | 109.5° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C5 | H3 | 119.5° | 119.9° |
| C7 | N1 | C12 | 110.3° | 111.0° |
| C7 | N1 | C8 | 110.7° | 111.0° |
| N1 | C7 | H4 | 108.2° | 109.5° |
| N1 | C7 | H5 | 108.2° | 109.5° |
| C12 | N1 | C8 | 111.2° | 111.2° |
| N1 | C12 | C11 | 112.6° | 109.5° |
| N1 | C12 | H17 | 108.7° | 109.5° |
| N1 | C12 | H18 | 108.7° | 109.4° |
| N1 | C8 | C9 | 111.9° | 109.5° |
| N1 | C8 | H6 | 108.9° | 109.5° |
| N1 | C8 | H7 | 108.9° | 109.5° |
| C12 | C11 | C10 | 110.3° | 109.3° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | H17 | 108.7° | 109.5° |
| C11 | C12 | H18 | 108.7° | 109.5° |
| C8 | C9 | C10 | 109.2° | 109.2° |
| C9 | C8 | H6 | 108.9° | 109.4° |
| C9 | C8 | H7 | 108.8° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.6° | 109.5° |
| C11 | C10 | C9 | 109.2° | 109.2° |
| C11 | C10 | C13 | 112.5° | 109.6° |
| C11 | C10 | H8 | 107.8° | 109.6° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C9 | C10 | C13 | 111.5° | 109.5° |
| C9 | C10 | H8 | 107.8° | 109.5° |
| C10 | C9 | H13 | 109.5° | 109.5° |
| C10 | C9 | H14 | 109.5° | 109.5° |
| C10 | C13 | N2 | 116.8° | 120.0° |
| C10 | C13 | O2 | 120.5° | 120.0° |
| C13 | C10 | H8 | 107.9° | 109.5° |
| N2 | C13 | O2 | 122.6° | 120.0° |
| C13 | N2 | H19 | 120.0° | 120.0° |
| C13 | N2 | H20 | 120.0° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | N2 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C14 | 131.4° | 180.0° |
| C1 | O1 | C2 | C3 | 47.7° | 0.7° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C2 | C14 | C3 | 179.2° | 179.2° |
| O1 | C2 | C14 | C6 | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 179.2° | 179.7° |
| C2 | O1 | C1 | H9 | 180.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| O1 | C2 | C3 | H12 | 0.7° | 0.7° |
| O1 | C2 | C14 | H21 | 0.0° | 0.7° |
| C2 | C14 | C6 | H21 | 180.0° | 179.2° |
| C14 | C2 | C3 | C4 | 1.6° | 0.5° |
| C2 | C14 | C6 | C7 | 177.4° | 179.5° |
| C2 | C14 | C6 | C5 | 0.0° | 0.5° |
| C14 | C2 | C3 | H12 | 178.4° | 180.0° |
| C3 | C2 | C14 | C6 | 0.8° | 0.8° |
| C2 | C3 | C4 | H12 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C2 | C3 | C4 | H2 | 178.4° | 179.7° |
| C3 | C2 | C14 | H21 | 179.2° | 180.0° |
| C14 | C6 | C7 | C5 | 177.4° | 180.0° |
| C14 | C6 | C5 | C4 | 0.1° | 0.0° |
| C14 | C6 | C7 | N1 | 65.9° | 90.0° |
| C14 | C6 | C5 | H3 | 179.9° | 179.9° |
| C14 | C6 | C7 | H4 | 173.4° | 150.0° |
| C14 | C6 | C7 | H5 | 54.9° | 30.1° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.6° |
| C3 | C4 | C5 | H3 | 179.2° | 179.8° |
| C7 | C6 | C5 | C4 | 177.4° | 180.0° |
| C6 | C7 | N1 | H4 | 120.7° | 120.0° |
| C6 | C7 | N1 | H5 | 120.8° | 120.0° |
| C6 | C7 | N1 | C12 | 165.3° | 170.0° |
| C6 | C7 | N1 | C8 | 41.7° | 65.8° |
| C7 | C6 | C5 | H3 | 2.6° | 0.1° |
| C6 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | C6 | C14 | H21 | 2.6° | 0.2° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 111.5° | 90.0° |
| C6 | C5 | C4 | H2 | 179.2° | 180.0° |
| C5 | C6 | C7 | H4 | 9.2° | 30.0° |
| C5 | C6 | C7 | H5 | 127.7° | 150.0° |
| C5 | C6 | C14 | H21 | 180.0° | 179.8° |
| C5 | C4 | C3 | H12 | 178.4° | 179.5° |
| C7 | N1 | C12 | C8 | 123.2° | 124.1° |
| C7 | N1 | C12 | C11 | 178.3° | 174.1° |
| C7 | N1 | C8 | C9 | 179.5° | 174.1° |
| N1 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | N1 | C8 | H6 | 59.1° | 54.1° |
| C7 | N1 | C8 | H7 | 60.1° | 65.8° |
| C7 | N1 | C12 | H17 | 57.9° | 65.8° |
| C7 | N1 | C12 | H18 | 61.2° | 54.1° |
| N1 | C12 | C11 | H17 | 120.5° | 120.0° |
| N1 | C12 | C11 | H18 | 120.5° | 120.0° |
| C12 | N1 | C8 | C9 | 57.5° | 61.8° |
| N1 | C12 | C11 | C10 | 54.8° | 59.2° |
| C12 | N1 | C7 | H4 | 44.5° | 50.0° |
| C12 | N1 | C7 | H5 | 74.0° | 70.0° |
| C12 | N1 | C8 | H6 | 177.9° | 178.2° |
| C12 | N1 | C8 | H7 | 62.9° | 58.3° |
| N1 | C12 | C11 | H15 | 175.0° | 60.7° |
| N1 | C12 | C11 | H16 | 65.3° | 179.1° |
| N1 | C12 | H17 | H18 | 118.6° | 119.9° |
| C8 | N1 | C12 | C11 | 55.1° | 61.8° |
| N1 | C8 | C9 | H6 | 120.4° | 120.0° |
| N1 | C8 | C9 | H7 | 120.4° | 120.0° |
| N1 | C8 | C9 | C10 | 59.2° | 59.2° |
| C8 | N1 | C7 | H4 | 79.0° | 174.2° |
| C8 | N1 | C7 | H5 | 162.5° | 54.2° |
| N1 | C8 | H6 | H7 | 118.9° | 120.0° |
| N1 | C8 | C9 | H13 | 60.7° | 60.7° |
| N1 | C8 | C9 | H14 | 179.2° | 179.1° |
| C8 | N1 | C12 | H17 | 65.4° | 58.3° |
| C8 | N1 | C12 | H18 | 175.6° | 178.2° |
| C12 | C11 | C10 | H15 | 120.1° | 120.0° |
| C12 | C11 | C10 | H16 | 120.1° | 120.0° |
| C12 | C11 | C10 | C9 | 55.8° | 57.7° |
| C12 | C11 | C10 | C13 | 179.9° | 177.6° |
| C12 | C11 | C10 | H8 | 61.1° | 62.2° |
| C12 | C11 | H15 | H16 | 119.6° | 120.2° |
| C11 | C12 | H17 | H18 | 118.5° | 120.0° |
| C8 | C9 | C10 | C11 | 57.7° | 57.6° |
| C8 | C9 | C10 | H13 | 120.0° | 119.9° |
| C8 | C9 | C10 | H14 | 120.0° | 119.9° |
| C8 | C9 | C10 | C13 | 177.3° | 177.6° |
| C9 | C8 | H6 | H7 | 118.9° | 120.0° |
| C8 | C9 | C10 | H8 | 59.0° | 62.4° |
| C8 | C9 | H13 | H14 | 120.1° | 120.2° |
| C11 | C10 | C9 | C13 | 124.9° | 120.0° |
| C11 | C10 | C9 | H8 | 116.8° | 120.0° |
| C11 | C10 | C13 | H8 | 118.7° | 120.3° |
| C11 | C10 | C13 | N2 | 76.5° | 60.1° |
| C11 | C10 | C13 | O2 | 106.0° | 119.8° |
| C11 | C10 | C9 | H13 | 62.2° | 62.3° |
| C11 | C10 | C9 | H14 | 177.7° | 177.6° |
| C10 | C11 | H15 | H16 | 119.6° | 120.0° |
| C10 | C11 | C12 | H17 | 65.6° | 60.8° |
| C10 | C11 | C12 | H18 | 175.3° | 179.2° |
| C9 | C10 | C13 | H8 | 118.2° | 120.0° |
| C9 | C10 | C13 | N2 | 46.5° | 179.8° |
| C9 | C10 | C13 | O2 | 131.0° | 0.0° |
| C10 | C9 | C8 | H6 | 179.6° | 179.2° |
| C10 | C9 | C8 | H7 | 61.1° | 60.9° |
| C10 | C9 | H13 | H14 | 120.1° | 120.1° |
| C9 | C10 | C11 | H15 | 175.9° | 62.3° |
| C9 | C10 | C11 | H16 | 64.3° | 177.6° |
| C10 | C13 | N2 | O2 | 177.4° | 179.9° |
| C13 | C10 | C9 | H13 | 62.7° | 57.7° |
| C13 | C10 | C9 | H14 | 57.4° | 62.5° |
| C13 | C10 | C11 | H15 | 59.8° | 57.6° |
| C13 | C10 | C11 | H16 | 60.0° | 62.5° |
| C10 | C13 | N2 | H19 | 177.4° | 0.1° |
| C10 | C13 | N2 | H20 | 2.6° | 180.0° |
| N2 | C13 | C10 | H8 | 164.7° | 60.2° |
| C13 | N2 | H19 | H20 | 180.0° | 179.9° |
| O2 | C13 | C10 | H8 | 12.7° | 120.0° |
| O2 | C13 | N2 | H19 | 0.0° | 180.0° |
| O2 | C13 | N2 | H20 | 180.0° | 0.1° |
| H2 | C4 | C5 | H3 | 0.7° | 0.1° |
| H2 | C4 | C3 | H12 | 1.6° | 0.2° |
| H6 | C8 | C9 | H13 | 59.6° | 59.3° |
| H6 | C8 | C9 | H14 | 60.4° | 60.9° |
| H7 | C8 | C9 | H13 | 178.9° | 179.3° |
| H7 | C8 | C9 | H14 | 58.8° | 59.0° |
| H8 | C10 | C9 | H13 | 179.0° | 177.7° |
| H8 | C10 | C9 | H14 | 60.9° | 57.6° |
| H8 | C10 | C11 | H15 | 59.1° | 177.8° |
| H8 | C10 | C11 | H16 | 178.8° | 57.7° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H15 | C11 | C12 | H17 | 54.5° | 179.3° |
| H15 | C11 | C12 | H18 | 64.5° | 59.3° |
| H16 | C11 | C12 | H17 | 174.2° | 59.1° |
| H16 | C11 | C12 | H18 | 55.2° | 60.9° |
