RM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C2 | sing | 1.40Å | 1.36Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C18 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C17 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 119.8° | 120.0° |
| C1 | N | C | 113.7° | 120.0° |
| N | C1 | H13 | 109.5° | 109.5° |
| N | C1 | H14 | 109.4° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| C2 | N | C | 120.2° | 120.0° |
| N | C2 | C18 | 120.9° | 119.6° |
| N | C2 | C3 | 120.8° | 119.6° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| C2 | C18 | C17 | 121.3° | 119.4° |
| C18 | C2 | C3 | 118.3° | 120.8° |
| C2 | C18 | H12 | 119.3° | 120.4° |
| C18 | C17 | C16 | 123.2° | 121.9° |
| C18 | C17 | C5 | 119.2° | 119.4° |
| C17 | C18 | H12 | 119.4° | 120.3° |
| C2 | C3 | C4 | 121.7° | 120.9° |
| C2 | C3 | H11 | 119.1° | 119.5° |
| C17 | C16 | N2 | 124.3° | 120.2° |
| C16 | C17 | C5 | 117.6° | 118.7° |
| C17 | C16 | H10 | 117.8° | 119.9° |
| C16 | N2 | C15 | 117.5° | 122.8° |
| N2 | C16 | H10 | 117.9° | 119.9° |
| C17 | C5 | C4 | 118.1° | 119.8° |
| C17 | C5 | C6 | 118.2° | 118.1° |
| N2 | C15 | C6 | 125.1° | 121.6° |
| N2 | C15 | H6 | 117.5° | 119.2° |
| C3 | C4 | C5 | 121.3° | 119.8° |
| C3 | C4 | H2 | 119.3° | 120.1° |
| C4 | C3 | H11 | 119.1° | 119.6° |
| C4 | C5 | C6 | 123.7° | 122.1° |
| C5 | C4 | H2 | 119.4° | 120.1° |
| C5 | C6 | C15 | 117.4° | 118.5° |
| C5 | C6 | N1 | 118.3° | 120.7° |
| C15 | C6 | N1 | 124.2° | 120.8° |
| C6 | C15 | H6 | 117.5° | 119.2° |
| C6 | N1 | C7 | 128.4° | 120.0° |
| C6 | N1 | H1 | 115.8° | 120.0° |
| N1 | C7 | C8 | 114.4° | 120.0° |
| N1 | C7 | O | 123.7° | 120.0° |
| C7 | N1 | H1 | 115.8° | 120.0° |
| C8 | C7 | O | 121.9° | 119.9° |
| C7 | C8 | C9 | 112.8° | 109.5° |
| C7 | C8 | H3 | 108.6° | 109.4° |
| C7 | C8 | H4 | 108.6° | 109.4° |
| C8 | C9 | C14 | 120.3° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C9 | C8 | H3 | 108.6° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C14 | C9 | C10 | 118.7° | 120.0° |
| C9 | C14 | C13 | 119.7° | 120.0° |
| C9 | C14 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | H5 | 119.6° | 120.0° |
| C14 | C13 | CL | 118.9° | 120.0° |
| C14 | C13 | C12 | 121.7° | 119.9° |
| C13 | C14 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H5 | 119.6° | 120.0° |
| C10 | C11 | H8 | 119.8° | 119.9° |
| CL | C13 | C12 | 119.2° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H7 | 120.7° | 120.0° |
| C11 | C12 | H7 | 120.7° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C2 | C | 150.4° | 179.9° |
| C1 | N | C2 | C18 | 104.3° | 175.0° |
| C1 | N | C2 | C3 | 72.7° | 4.7° |
| N | C1 | H13 | H14 | 120.0° | 120.0° |
| N | C1 | H13 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | N | C | H16 | 180.0° | 175.0° |
| C1 | N | C | H17 | 60.0° | 65.0° |
| C1 | N | C | H18 | 60.0° | 55.0° |
| N | C2 | C18 | C3 | 177.0° | 179.7° |
| N | C2 | C18 | C17 | 175.0° | 180.0° |
| N | C2 | C3 | C4 | 176.1° | 179.8° |
| N | C2 | C3 | H11 | 3.9° | 0.3° |
| N | C2 | C18 | H12 | 5.0° | 0.3° |
| C2 | N | C1 | H13 | 180.0° | 90.0° |
| C2 | N | C1 | H14 | 60.0° | 150.0° |
| C2 | N | C1 | H15 | 60.0° | 29.9° |
| C2 | N | C | H16 | 27.9° | 5.1° |
| C2 | N | C | H17 | 147.9° | 114.9° |
| C2 | N | C | H18 | 92.1° | 125.1° |
| C | N | C2 | C18 | 105.3° | 5.1° |
| C | N | C2 | C3 | 77.7° | 175.2° |
| C | N | C1 | H13 | 27.8° | 90.0° |
| C | N | C1 | H14 | 147.8° | 30.0° |
| C | N | C1 | H15 | 92.3° | 150.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C2 | C18 | C17 | H12 | 180.0° | 179.7° |
| C2 | C18 | C17 | C16 | 175.8° | 179.7° |
| C2 | C18 | C17 | C5 | 1.9° | 0.3° |
| C18 | C2 | C3 | C4 | 0.9° | 0.1° |
| C18 | C2 | C3 | H11 | 179.1° | 180.0° |
| C17 | C18 | C2 | C3 | 2.1° | 0.3° |
| C18 | C17 | C16 | C5 | 177.8° | 180.0° |
| C18 | C17 | C16 | N2 | 177.2° | 179.9° |
| C18 | C17 | C5 | C4 | 0.6° | 0.0° |
| C18 | C17 | C5 | C6 | 178.9° | 179.9° |
| C18 | C17 | C16 | H10 | 2.8° | 0.0° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C2 | C18 | H12 | 178.0° | 180.0° |
| C17 | C16 | N2 | H10 | 180.0° | 179.9° |
| C17 | C16 | N2 | C15 | 1.1° | 0.1° |
| C16 | C17 | C5 | C4 | 177.3° | 180.0° |
| C16 | C17 | C5 | C6 | 1.0° | 0.0° |
| C16 | C17 | C18 | H12 | 4.1° | 0.0° |
| N2 | C16 | C17 | C5 | 0.6° | 0.1° |
| C16 | N2 | C15 | C6 | 0.0° | 0.0° |
| C16 | N2 | C15 | H6 | 180.0° | 179.9° |
| C17 | C5 | C4 | C3 | 0.5° | 0.2° |
| C17 | C5 | C4 | C6 | 178.2° | 179.9° |
| C17 | C5 | C6 | C15 | 2.0° | 0.0° |
| C17 | C5 | C6 | N1 | 174.5° | 180.0° |
| C17 | C5 | C4 | H2 | 179.5° | 179.9° |
| C5 | C17 | C16 | H10 | 179.4° | 180.0° |
| C5 | C17 | C18 | H12 | 178.1° | 180.0° |
| N2 | C15 | C6 | C5 | 1.6° | 0.0° |
| N2 | C15 | C6 | H6 | 180.0° | 180.0° |
| N2 | C15 | C6 | N1 | 174.7° | 180.0° |
| C15 | N2 | C16 | H10 | 178.9° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 177.7° | 179.7° |
| C4 | C5 | C6 | C15 | 176.2° | 180.0° |
| C4 | C5 | C6 | N1 | 7.3° | 0.1° |
| C5 | C4 | C3 | H11 | 179.7° | 179.7° |
| C5 | C6 | C15 | N1 | 176.3° | 180.0° |
| C5 | C6 | N1 | C7 | 71.0° | 145.2° |
| C5 | C6 | N1 | H1 | 109.0° | 34.5° |
| C6 | C5 | C4 | H2 | 2.3° | 0.1° |
| C5 | C6 | C15 | H6 | 178.4° | 180.0° |
| C15 | C6 | N1 | C7 | 105.2° | 34.7° |
| C15 | C6 | N1 | H1 | 74.8° | 145.5° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C8 | 175.3° | 175.2° |
| C6 | N1 | C7 | O | 3.2° | 4.7° |
| N1 | C6 | C15 | H6 | 5.3° | 0.0° |
| N1 | C7 | C8 | O | 178.5° | 179.9° |
| N1 | C7 | C8 | C9 | 158.3° | 180.0° |
| N1 | C7 | C8 | H3 | 81.2° | 59.9° |
| N1 | C7 | C8 | H4 | 37.8° | 60.0° |
| C7 | C8 | C9 | H3 | 120.5° | 120.0° |
| C7 | C8 | C9 | H4 | 120.5° | 120.0° |
| C7 | C8 | C9 | C14 | 92.1° | 90.0° |
| C7 | C8 | C9 | C10 | 83.6° | 89.9° |
| C8 | C7 | N1 | H1 | 4.7° | 4.5° |
| C7 | C8 | H3 | H4 | 118.5° | 119.9° |
| O | C7 | C8 | C9 | 23.2° | 0.1° |
| O | C7 | N1 | H1 | 176.8° | 175.5° |
| O | C7 | C8 | H3 | 97.3° | 120.0° |
| O | C7 | C8 | H4 | 143.7° | 120.1° |
| C8 | C9 | C14 | C10 | 175.8° | 179.9° |
| C8 | C9 | C14 | C13 | 172.8° | 179.5° |
| C8 | C9 | C10 | C11 | 173.9° | 180.0° |
| C9 | C8 | H3 | H4 | 118.4° | 120.1° |
| C8 | C9 | C10 | H5 | 6.1° | 0.2° |
| C8 | C9 | C14 | H9 | 7.2° | 0.3° |
| C9 | C14 | C13 | H9 | 180.0° | 179.2° |
| C14 | C9 | C10 | C11 | 1.9° | 0.1° |
| C9 | C14 | C13 | CL | 173.1° | 179.2° |
| C9 | C14 | C13 | C12 | 2.5° | 0.8° |
| C14 | C9 | C8 | H3 | 147.3° | 30.0° |
| C14 | C9 | C8 | H4 | 28.4° | 150.0° |
| C14 | C9 | C10 | H5 | 178.2° | 179.7° |
| C10 | C9 | C14 | C13 | 3.0° | 0.6° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C8 | H3 | 36.9° | 150.1° |
| C10 | C9 | C8 | H4 | 155.9° | 30.1° |
| C9 | C10 | C11 | H8 | 179.8° | 179.8° |
| C10 | C9 | C14 | H9 | 177.0° | 179.8° |
| C14 | C13 | CL | C12 | 175.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.7° | 0.4° |
| C14 | C13 | C12 | H7 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H7 | 179.6° | 179.5° |
| CL | C13 | C12 | C11 | 174.8° | 179.5° |
| CL | C13 | C12 | H7 | 5.2° | 0.1° |
| CL | C13 | C14 | H9 | 6.9° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.5° |
| C13 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C13 | C14 | H9 | 177.6° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| H2 | C4 | C3 | H11 | 0.3° | 0.1° |
| H5 | C10 | C11 | H8 | 0.1° | 0.0° |
| H7 | C12 | C11 | H8 | 0.4° | 0.5° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
