6RT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N2 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C16 | N4 | sing | 1.47Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.40Å | |
| N2 | C13 | sing | 1.47Å | 1.43Å | |
| N4 | C14 | sing | 1.38Å | 1.40Å | |
| N4 | C15 | sing | 1.47Å | 1.43Å | |
| C14 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C | sing | 1.33Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C5 | N | sing | 1.40Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C12 | C13 | 56.8° | 58.6° |
| C12 | N2 | C11 | 147.0° | 111.0° |
| C12 | N2 | C13 | 66.3° | 62.8° |
| N2 | C12 | H1 | 120.5° | 117.6° |
| N2 | C12 | H2 | 120.5° | 117.7° |
| C12 | C13 | N2 | 56.9° | 58.6° |
| C13 | C12 | H1 | 120.5° | 117.6° |
| C13 | C12 | H2 | 120.5° | 117.7° |
| C12 | C13 | H3 | 120.5° | 117.6° |
| C12 | C13 | H4 | 120.5° | 117.7° |
| N4 | C16 | C15 | 57.0° | 58.6° |
| C16 | N4 | C14 | 147.1° | 111.0° |
| C16 | N4 | C15 | 66.1° | 62.8° |
| N4 | C16 | H5 | 120.5° | 117.6° |
| N4 | C16 | H6 | 120.5° | 117.7° |
| C16 | C15 | N4 | 56.9° | 58.6° |
| C15 | C16 | H5 | 120.5° | 117.6° |
| C15 | C16 | H6 | 120.5° | 117.6° |
| C16 | C15 | H7 | 120.5° | 117.6° |
| C16 | C15 | H8 | 120.5° | 117.7° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C9 | C10 | C5 | 122.5° | 119.9° |
| C9 | C10 | H12 | 118.8° | 120.0° |
| C10 | C9 | H13 | 120.1° | 119.9° |
| C9 | C8 | C7 | 119.3° | 120.1° |
| C8 | C9 | H13 | 120.1° | 120.0° |
| C9 | C8 | H14 | 120.3° | 119.9° |
| C10 | C5 | N | 121.8° | 120.1° |
| C10 | C5 | C6 | 116.2° | 119.8° |
| C5 | C10 | H12 | 118.8° | 120.0° |
| C14 | N3 | C11 | 119.5° | 120.1° |
| N3 | C14 | N4 | 122.1° | 120.0° |
| N3 | C14 | N5 | 119.4° | 120.0° |
| N3 | C11 | N2 | 119.8° | 120.0° |
| N3 | C11 | N1 | 120.5° | 120.1° |
| C11 | N2 | C13 | 146.7° | 111.0° |
| N2 | C11 | N1 | 119.6° | 119.9° |
| N2 | C13 | H3 | 120.5° | 117.6° |
| N2 | C13 | H4 | 120.5° | 117.8° |
| C14 | N4 | C15 | 146.6° | 111.0° |
| N4 | C14 | N5 | 118.4° | 120.0° |
| N4 | C15 | H7 | 120.5° | 117.6° |
| N4 | C15 | H8 | 120.5° | 117.8° |
| C14 | N5 | C | 121.6° | 120.0° |
| C11 | N1 | C | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.1° |
| C7 | C8 | H14 | 120.4° | 120.0° |
| C8 | C7 | H15 | 119.9° | 119.9° |
| N5 | C | N1 | 119.0° | 119.9° |
| N5 | C | C1 | 120.3° | 120.0° |
| N1 | C | C1 | 120.8° | 120.1° |
| C | C1 | N | 129.6° | 126.1° |
| C | C1 | C2 | 126.3° | 126.1° |
| N | C5 | C6 | 122.0° | 120.1° |
| C5 | N | C1 | 123.6° | 125.7° |
| C5 | N | C4 | 121.6° | 125.7° |
| C5 | C6 | C7 | 122.1° | 119.9° |
| C5 | C6 | H16 | 118.9° | 120.1° |
| N | C1 | C2 | 104.1° | 107.8° |
| C1 | N | C4 | 114.9° | 108.6° |
| C1 | C2 | C3 | 108.2° | 107.3° |
| C1 | C2 | H11 | 125.9° | 126.3° |
| N | C4 | C3 | 104.9° | 108.5° |
| N | C4 | H9 | 127.6° | 125.7° |
| C6 | C7 | H15 | 120.0° | 120.0° |
| C7 | C6 | H16 | 118.9° | 120.0° |
| C2 | C3 | C4 | 108.0° | 107.8° |
| C2 | C3 | H10 | 126.0° | 126.1° |
| C3 | C2 | H11 | 125.9° | 126.4° |
| C3 | C4 | H9 | 127.6° | 125.7° |
| C4 | C3 | H10 | 126.0° | 126.1° |
| H1 | C12 | H2 | 109.5° | 115.7° |
| H3 | C13 | H4 | 109.5° | 115.7° |
| H5 | C16 | H6 | 109.5° | 115.7° |
| H7 | C15 | H8 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | C13 | H1 | 108.6° | 107.1° |
| N2 | C12 | C13 | H2 | 108.6° | 107.1° |
| C12 | N2 | C11 | N3 | 64.4° | 179.7° |
| C12 | N2 | C11 | C13 | 179.7° | 67.9° |
| C12 | N2 | C11 | N1 | 115.8° | 0.0° |
| N2 | C12 | H1 | H2 | 146.5° | 146.5° |
| N2 | C12 | C13 | H3 | 108.6° | 107.1° |
| N2 | C12 | C13 | H4 | 108.6° | 107.3° |
| C13 | C12 | H1 | H2 | 146.5° | 146.5° |
| C12 | C13 | H3 | H4 | 146.4° | 146.3° |
| N4 | C16 | C15 | H5 | 108.6° | 107.1° |
| N4 | C16 | C15 | H6 | 108.7° | 107.1° |
| C16 | N4 | C14 | N3 | 106.4° | 143.4° |
| C16 | N4 | C14 | C15 | 171.6° | 67.8° |
| C16 | N4 | C14 | N5 | 74.1° | 36.7° |
| N4 | C16 | H5 | H6 | 146.4° | 146.5° |
| N4 | C16 | C15 | H7 | 108.6° | 107.1° |
| N4 | C16 | C15 | H8 | 108.6° | 107.3° |
| C15 | C16 | H5 | H6 | 146.4° | 146.4° |
| C16 | C15 | H7 | H8 | 146.4° | 146.3° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C9 | C10 | C5 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C9 | C10 | C5 | N | 179.3° | 180.0° |
| C9 | C10 | C5 | C6 | 0.4° | 0.3° |
| C10 | C9 | C8 | H14 | 179.8° | 180.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.0° |
| C9 | C8 | C7 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C9 | C10 | H12 | 179.6° | 180.0° |
| C9 | C8 | C7 | H15 | 179.9° | 180.0° |
| C10 | C5 | N | C6 | 178.9° | 179.7° |
| C10 | C5 | N | C1 | 86.7° | 56.1° |
| C10 | C5 | N | C4 | 93.1° | 124.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.6° |
| C5 | C10 | C9 | H13 | 179.6° | 180.0° |
| C10 | C5 | C6 | H16 | 179.7° | 179.7° |
| C14 | N3 | C11 | N2 | 179.9° | 179.7° |
| N3 | C14 | N4 | N5 | 179.5° | 179.9° |
| N3 | C14 | N4 | C15 | 82.0° | 75.6° |
| C14 | N3 | C11 | N1 | 0.1° | 0.1° |
| N3 | C14 | N5 | C | 0.4° | 0.0° |
| N3 | C11 | N2 | N1 | 179.8° | 179.7° |
| N3 | C11 | N2 | C13 | 115.8° | 112.4° |
| C11 | N3 | C14 | N4 | 179.7° | 180.0° |
| C11 | N3 | C14 | N5 | 0.2° | 0.1° |
| N3 | C11 | N1 | C | 0.1° | 0.0° |
| N2 | C11 | N1 | C | 179.9° | 179.7° |
| C11 | N2 | C12 | H1 | 71.6° | 3.5° |
| C11 | N2 | C12 | H2 | 71.3° | 149.3° |
| C11 | N2 | C13 | H3 | 71.5° | 149.4° |
| C11 | N2 | C13 | H4 | 71.3° | 3.4° |
| C13 | N2 | C11 | N1 | 64.0° | 67.9° |
| N2 | C13 | H3 | H4 | 146.4° | 146.7° |
| N4 | C14 | N5 | C | 179.9° | 180.0° |
| C14 | N4 | C16 | H5 | 66.3° | 149.4° |
| C14 | N4 | C16 | H6 | 76.4° | 3.6° |
| C14 | N4 | C15 | H7 | 66.4° | 3.5° |
| C14 | N4 | C15 | H8 | 76.3° | 149.4° |
| C15 | N4 | C14 | N5 | 97.5° | 104.5° |
| N4 | C15 | H7 | H8 | 146.4° | 146.6° |
| C14 | N5 | C | N1 | 0.4° | 0.0° |
| C14 | N5 | C | C1 | 179.9° | 179.9° |
| C11 | N1 | C | N5 | 0.2° | 0.0° |
| C11 | N1 | C | C1 | 179.9° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.6° |
| C8 | C7 | C6 | H15 | 180.0° | 179.7° |
| C7 | C8 | C9 | H13 | 179.8° | 179.9° |
| C8 | C7 | C6 | H16 | 179.9° | 179.7° |
| N5 | C | N1 | C1 | 179.7° | 180.0° |
| N5 | C | C1 | N | 12.5° | 3.3° |
| N5 | C | C1 | C2 | 167.3° | 176.4° |
| N1 | C | C1 | N | 167.8° | 176.8° |
| N1 | C | C1 | C2 | 12.4° | 3.5° |
| C | C1 | N | C5 | 0.3° | 0.0° |
| C | C1 | N | C2 | 179.8° | 179.7° |
| C | C1 | N | C4 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 179.9° | 179.9° |
| C | C1 | C2 | H11 | 0.1° | 0.1° |
| C5 | N | C1 | C4 | 179.8° | 180.0° |
| C5 | N | C1 | C2 | 179.9° | 179.7° |
| N | C5 | C6 | C7 | 179.2° | 179.7° |
| C5 | N | C4 | C3 | 179.9° | 180.0° |
| C5 | N | C4 | H9 | 0.1° | 0.1° |
| N | C5 | C10 | H12 | 0.7° | 0.1° |
| N | C5 | C6 | H16 | 0.8° | 0.0° |
| C6 | C5 | N | C1 | 92.2° | 123.6° |
| C6 | C5 | N | C4 | 88.0° | 56.3° |
| C5 | C6 | C7 | H16 | 180.0° | 179.7° |
| C6 | C5 | C10 | H12 | 179.6° | 179.8° |
| C5 | C6 | C7 | H15 | 179.9° | 179.7° |
| N | C1 | C2 | C3 | 0.1° | 0.4° |
| C1 | N | C4 | C3 | 0.1° | 0.0° |
| C1 | N | C4 | H9 | 179.9° | 180.0° |
| N | C1 | C2 | H11 | 179.9° | 179.8° |
| C2 | C1 | N | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H11 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | H10 | 180.0° | 179.8° |
| N | C4 | C3 | C2 | 0.0° | 0.3° |
| N | C4 | C3 | H9 | 180.0° | 180.0° |
| N | C4 | C3 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | H14 | 179.9° | 179.8° |
| C2 | C3 | C4 | H10 | 180.0° | 179.8° |
| C2 | C3 | C4 | H9 | 180.0° | 179.8° |
| C4 | C3 | C2 | H11 | 180.0° | 179.8° |
| H1 | C12 | C13 | H3 | 0.0° | 145.8° |
| H1 | C12 | C13 | H4 | 142.8° | 0.2° |
| H2 | C12 | C13 | H3 | 142.8° | 0.0° |
| H2 | C12 | C13 | H4 | 0.0° | 145.6° |
| H5 | C16 | C15 | H7 | 0.0° | 145.8° |
| H5 | C16 | C15 | H8 | 142.8° | 0.1° |
| H6 | C16 | C15 | H7 | 142.7° | 0.1° |
| H6 | C16 | C15 | H8 | 0.0° | 145.6° |
| H9 | C4 | C3 | H10 | 0.0° | 0.0° |
| H10 | C3 | C2 | H11 | 0.0° | 0.0° |
| H12 | C10 | C9 | H13 | 0.3° | 0.0° |
| H13 | C9 | C8 | H14 | 0.2° | 0.0° |
| H14 | C8 | C7 | H15 | 0.1° | 0.1° |
| H15 | C7 | C6 | H16 | 0.1° | 0.0° |
