I3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.37Å | |
| N | N1 | sing | 1.39Å | 1.40Å | |
| N | C10 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | doub | 1.29Å | 1.29Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C12 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | C9 | sing | 1.51Å | 1.51Å | |
| C11 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C18 | doub | 1.42Å | 1.41Å | Aromatic |
| C15 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C18 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| N2 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | CL1 | sing | 1.80Å | 1.07Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.8° | 120.0° |
| C | C1 | N | 117.5° | 120.0° |
| C1 | C | H1 | 109.3° | 109.5° |
| C1 | C | CL1 | 110.3° | 109.5° |
| C1 | C | H2 | 109.3° | 109.5° |
| O | C1 | N | 120.7° | 120.0° |
| C1 | N | N1 | 122.7° | 125.6° |
| C1 | N | C10 | 124.0° | 125.5° |
| N1 | N | C10 | 113.3° | 108.9° |
| N | N1 | C2 | 108.1° | 114.2° |
| N | C10 | C11 | 112.5° | 110.6° |
| N | C10 | C9 | 101.0° | 103.5° |
| N | C10 | H10 | 110.5° | 110.6° |
| N1 | C2 | C3 | 121.5° | 125.2° |
| N1 | C2 | C9 | 113.9° | 109.5° |
| C11 | C10 | C9 | 112.6° | 110.7° |
| C10 | C11 | C12 | 120.6° | 120.2° |
| C10 | C11 | C15 | 121.7° | 120.2° |
| C11 | C10 | H10 | 110.1° | 110.6° |
| C10 | C9 | C2 | 103.1° | 104.0° |
| C9 | C10 | H10 | 109.7° | 110.6° |
| C10 | C9 | H9 | 111.0° | 110.6° |
| C10 | C9 | H8 | 111.0° | 110.5° |
| C11 | C12 | C13 | 122.3° | 121.0° |
| C12 | C11 | C15 | 117.7° | 119.7° |
| C11 | C12 | H11 | 118.9° | 119.5° |
| C12 | C13 | C14 | 121.2° | 120.9° |
| C13 | C12 | H11 | 118.9° | 119.5° |
| C12 | C13 | H12 | 119.4° | 119.6° |
| C5 | C4 | C3 | 120.4° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.1° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | C8 | 118.5° | 119.7° |
| C3 | C4 | H3 | 119.8° | 120.1° |
| C3 | C2 | C9 | 124.6° | 125.3° |
| C2 | C3 | C8 | 120.7° | 120.2° |
| C2 | C9 | H9 | 111.0° | 110.6° |
| C2 | C9 | H8 | 111.0° | 110.5° |
| C11 | C15 | C18 | 119.3° | 119.4° |
| C11 | C15 | N2 | 122.5° | 121.0° |
| C13 | C14 | C18 | 118.9° | 119.7° |
| C14 | C13 | H12 | 119.4° | 119.5° |
| C13 | C14 | H13 | 120.5° | 120.1° |
| C5 | C6 | C7 | 119.8° | 120.3° |
| C5 | C6 | H5 | 120.1° | 119.9° |
| C6 | C5 | H4 | 119.8° | 119.9° |
| C3 | C8 | C7 | 120.5° | 119.8° |
| C3 | C8 | H7 | 119.8° | 120.1° |
| C14 | C18 | C15 | 120.6° | 119.3° |
| C14 | C18 | N3 | 120.9° | 121.1° |
| C18 | C14 | H13 | 120.6° | 120.2° |
| C18 | C15 | N2 | 118.2° | 119.6° |
| C15 | C18 | N3 | 118.5° | 119.6° |
| C15 | N2 | C16 | 122.6° | 119.7° |
| C18 | N3 | C17 | 121.6° | 119.8° |
| N2 | C16 | C17 | 118.7° | 120.7° |
| N2 | C16 | H15 | 120.6° | 119.6° |
| N3 | C17 | C16 | 120.4° | 120.6° |
| N3 | C17 | H16 | 119.8° | 119.7° |
| C17 | C16 | H15 | 120.6° | 119.6° |
| C16 | C17 | H16 | 119.8° | 119.6° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C6 | C7 | H6 | 119.8° | 119.9° |
| C7 | C6 | H5 | 120.1° | 119.8° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C8 | C7 | H6 | 119.8° | 119.9° |
| H1 | C | CL1 | 109.3° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| CL1 | C | H2 | 109.3° | 109.5° |
| H9 | C9 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.8° | 179.8° |
| C | C1 | N | N1 | 7.1° | 0.2° |
| C | C1 | N | C10 | 175.7° | 179.6° |
| C1 | C | H1 | CL1 | 120.7° | 120.0° |
| C1 | C | H1 | H2 | 119.6° | 120.0° |
| C1 | C | CL1 | H2 | 120.1° | 120.1° |
| O | C1 | N | N1 | 173.0° | 180.0° |
| O | C1 | N | C10 | 4.2° | 0.2° |
| O | C1 | C | H1 | 1.5° | 120.3° |
| O | C1 | C | CL1 | 121.6° | 0.3° |
| O | C1 | C | H2 | 118.2° | 119.8° |
| C1 | N | N1 | C10 | 177.5° | 179.8° |
| C1 | N | N1 | C2 | 180.0° | 180.0° |
| C1 | N | C10 | C11 | 63.5° | 61.5° |
| C1 | N | C10 | C9 | 176.2° | 179.8° |
| N | C1 | C | H1 | 178.7° | 59.9° |
| N | C1 | C | CL1 | 58.5° | 179.9° |
| N | C1 | C | H2 | 61.6° | 60.0° |
| C1 | N | C10 | H10 | 60.0° | 61.3° |
| N1 | N | C10 | C11 | 114.0° | 118.7° |
| N1 | N | C10 | C9 | 6.4° | 0.0° |
| N | N1 | C2 | C3 | 177.9° | 180.0° |
| N | N1 | C2 | C9 | 2.9° | 0.3° |
| N1 | N | C10 | H10 | 122.5° | 118.5° |
| C10 | N | N1 | C2 | 2.5° | 0.2° |
| N | C10 | C11 | C9 | 113.4° | 114.2° |
| N | C10 | C11 | H10 | 123.7° | 122.9° |
| N | C10 | C9 | H10 | 116.7° | 118.5° |
| N | C10 | C11 | C12 | 32.1° | 23.8° |
| N | C10 | C9 | C2 | 7.2° | 0.1° |
| N | C10 | C11 | C15 | 146.9° | 156.5° |
| N | C10 | C9 | H9 | 111.8° | 118.8° |
| N | C10 | C9 | H8 | 126.2° | 118.5° |
| N1 | C2 | C9 | C10 | 6.8° | 0.2° |
| N1 | C2 | C3 | C4 | 1.6° | 179.4° |
| N1 | C2 | C3 | C9 | 179.1° | 179.7° |
| N1 | C2 | C3 | C8 | 174.3° | 0.3° |
| N1 | C2 | C9 | H9 | 112.2° | 118.9° |
| N1 | C2 | C9 | H8 | 125.8° | 118.4° |
| C11 | C10 | C9 | H10 | 123.1° | 122.9° |
| C10 | C11 | C12 | C15 | 179.1° | 179.7° |
| C10 | C11 | C12 | C13 | 178.2° | 179.8° |
| C11 | C10 | C9 | C2 | 113.0° | 118.4° |
| C10 | C11 | C15 | C18 | 178.5° | 179.8° |
| C10 | C11 | C15 | N2 | 1.9° | 0.3° |
| C10 | C11 | C12 | H11 | 1.8° | 0.4° |
| C11 | C10 | C9 | H9 | 128.0° | 0.2° |
| C11 | C10 | C9 | H8 | 6.0° | 123.0° |
| C9 | C10 | C11 | C12 | 81.3° | 90.4° |
| C10 | C9 | C2 | C3 | 174.1° | 180.0° |
| C10 | C9 | C2 | H9 | 119.0° | 118.7° |
| C10 | C9 | C2 | H8 | 119.0° | 118.6° |
| C9 | C10 | C11 | C15 | 99.7° | 89.4° |
| C10 | C9 | H9 | H8 | 122.9° | 122.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C15 | C18 | 0.6° | 0.1° |
| C12 | C11 | C15 | N2 | 179.0° | 180.0° |
| C11 | C12 | C13 | H12 | 179.3° | 180.0° |
| C12 | C11 | C10 | H10 | 155.8° | 146.7° |
| C13 | C12 | C11 | C15 | 0.8° | 0.1° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C18 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 173.8° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 2.2° | 0.6° |
| C4 | C5 | C6 | C7 | 1.1° | 0.3° |
| C4 | C5 | C6 | H5 | 178.9° | 179.8° |
| C4 | C3 | C2 | C8 | 175.9° | 179.7° |
| C4 | C3 | C2 | C9 | 179.3° | 0.3° |
| C3 | C4 | C5 | C6 | 0.7° | 0.6° |
| C4 | C3 | C8 | C7 | 1.9° | 0.2° |
| C4 | C3 | C8 | H7 | 178.1° | 179.7° |
| C3 | C4 | C5 | H4 | 179.2° | 179.7° |
| C2 | C3 | C8 | C7 | 174.1° | 180.0° |
| C3 | C2 | C9 | H9 | 66.9° | 61.4° |
| C3 | C2 | C9 | H8 | 55.1° | 61.3° |
| C2 | C3 | C8 | H7 | 5.9° | 0.0° |
| C2 | C3 | C4 | H3 | 6.2° | 0.3° |
| C9 | C2 | C3 | C8 | 4.8° | 180.0° |
| C2 | C9 | C10 | H10 | 123.9° | 118.6° |
| C2 | C9 | H9 | H8 | 122.9° | 122.7° |
| C11 | C15 | C18 | C14 | 0.3° | 0.0° |
| C11 | C15 | C18 | N2 | 179.6° | 180.0° |
| C11 | C15 | C18 | N3 | 179.6° | 180.0° |
| C11 | C15 | N2 | C16 | 179.2° | 180.0° |
| C15 | C11 | C12 | H11 | 179.1° | 179.9° |
| C15 | C11 | C10 | H10 | 23.2° | 33.6° |
| C13 | C14 | C18 | H13 | 180.0° | 180.0° |
| C13 | C14 | C18 | C15 | 0.2° | 0.0° |
| C13 | C14 | C18 | N3 | 179.7° | 180.0° |
| C14 | C13 | C12 | H11 | 179.2° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.4° | 0.0° |
| C5 | C6 | C7 | H6 | 178.6° | 180.0° |
| C6 | C5 | C4 | H3 | 179.3° | 180.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.0° |
| C3 | C8 | C7 | H7 | 180.0° | 179.9° |
| C3 | C8 | C7 | H6 | 179.9° | 179.9° |
| C8 | C3 | C4 | H3 | 177.8° | 180.0° |
| C14 | C18 | C15 | N3 | 179.8° | 180.0° |
| C14 | C18 | C15 | N2 | 179.3° | 180.0° |
| C14 | C18 | N3 | C17 | 179.6° | 180.0° |
| C18 | C14 | C13 | H12 | 179.6° | 180.0° |
| C18 | C15 | N2 | C16 | 1.3° | 0.0° |
| C15 | C18 | N3 | C17 | 0.3° | 0.0° |
| C15 | C18 | C14 | H13 | 179.8° | 180.0° |
| N2 | C15 | C18 | N3 | 0.8° | 0.0° |
| C15 | N2 | C16 | C17 | 0.6° | 0.1° |
| C15 | N2 | C16 | H15 | 179.4° | 180.0° |
| C18 | N3 | C17 | C16 | 1.0° | 0.1° |
| N3 | C18 | C14 | H13 | 0.4° | 0.0° |
| C18 | N3 | C17 | H16 | 179.0° | 180.0° |
| N2 | C16 | C17 | N3 | 0.6° | 0.1° |
| N2 | C16 | C17 | H15 | 180.0° | 179.9° |
| N2 | C16 | C17 | H16 | 179.4° | 179.9° |
| N3 | C17 | C16 | H16 | 180.0° | 180.0° |
| N3 | C17 | C16 | H15 | 179.4° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | H4 | 179.0° | 180.0° |
| C8 | C7 | C6 | H5 | 178.6° | 179.9° |
| H11 | C12 | C13 | H12 | 0.8° | 0.1° |
| H12 | C13 | C14 | H13 | 0.4° | 0.0° |
| H15 | C16 | C17 | H16 | 0.6° | 0.0° |
| H1 | C | CL1 | H2 | 119.7° | 119.9° |
| H10 | C10 | C9 | H9 | 4.9° | 122.7° |
| H10 | C10 | C9 | H8 | 117.1° | 0.0° |
| H7 | C8 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C6 | H5 | 1.4° | 0.1° |
| H5 | C6 | C5 | H4 | 1.0° | 0.1° |
| H4 | C5 | C4 | H3 | 0.8° | 0.3° |
