JLC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.41Å | Aromatic |
| N3 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| N2 | C3 | sing | 1.41Å | 1.39Å | |
| C14 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C3 | sing | 1.40Å | 1.34Å | Aromatic |
| C17 | N6 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| N6 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.45Å | |
| N4 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H2 | 120.1° | 119.9° |
| C11 | C12 | H5 | 119.8° | 119.9° |
| C11 | C10 | C9 | 120.0° | 120.2° |
| C10 | C11 | H2 | 120.1° | 119.9° |
| C11 | C10 | H4 | 120.0° | 119.9° |
| C12 | C13 | C8 | 120.5° | 119.8° |
| C13 | C12 | H5 | 119.8° | 119.9° |
| C12 | C13 | H6 | 119.7° | 120.1° |
| C10 | C9 | C8 | 121.1° | 119.9° |
| C10 | C9 | H3 | 119.5° | 120.1° |
| C9 | C10 | H4 | 120.0° | 119.9° |
| C13 | C8 | C9 | 118.0° | 119.7° |
| C13 | C8 | C7 | 122.5° | 120.1° |
| C8 | C13 | H6 | 119.8° | 120.1° |
| C9 | C8 | C7 | 119.3° | 120.2° |
| C8 | C9 | H3 | 119.4° | 120.0° |
| C8 | C7 | C6 | 123.6° | 119.9° |
| C8 | C7 | N3 | 114.7° | 119.9° |
| C6 | C7 | N3 | 121.5° | 120.2° |
| C7 | C6 | C5 | 120.2° | 119.1° |
| C7 | C6 | H1 | 119.9° | 120.4° |
| C7 | N3 | C14 | 119.1° | 121.1° |
| C6 | C5 | C4 | 126.8° | 120.5° |
| C6 | C5 | N5 | 116.2° | 118.9° |
| C5 | C6 | H1 | 119.9° | 120.4° |
| N3 | C14 | N5 | 122.1° | 120.8° |
| N3 | C14 | C15 | 132.6° | 132.4° |
| C4 | C5 | N5 | 117.0° | 120.5° |
| C5 | C4 | N2 | 118.1° | 120.0° |
| C5 | C4 | O1 | 120.8° | 120.0° |
| C5 | N5 | C14 | 120.8° | 119.8° |
| C5 | N5 | N4 | 128.2° | 132.5° |
| C4 | N2 | C3 | 124.4° | 120.0° |
| N2 | C4 | O1 | 121.0° | 120.0° |
| C4 | N2 | H7 | 117.8° | 120.0° |
| N2 | C3 | C17 | 124.3° | 126.1° |
| N2 | C3 | C2 | 130.0° | 126.0° |
| C3 | N2 | H7 | 117.8° | 120.0° |
| N5 | C14 | C15 | 105.3° | 106.8° |
| C14 | N5 | N4 | 111.0° | 107.6° |
| C14 | C15 | C16 | 106.8° | 107.6° |
| C14 | C15 | H12 | 126.6° | 126.2° |
| C3 | C17 | N6 | 112.0° | 108.4° |
| C17 | C3 | C2 | 105.7° | 107.8° |
| C3 | C17 | H14 | 124.0° | 125.8° |
| C17 | N6 | N1 | 104.9° | 108.3° |
| N6 | C17 | H14 | 124.0° | 125.9° |
| N5 | N4 | C16 | 105.0° | 108.9° |
| C3 | C2 | N1 | 106.6° | 107.5° |
| C3 | C2 | H11 | 126.7° | 126.2° |
| N6 | N1 | C2 | 110.7° | 107.9° |
| N6 | N1 | C1 | 121.1° | 126.0° |
| C15 | C16 | N4 | 111.8° | 109.0° |
| C16 | C15 | H12 | 126.6° | 126.1° |
| C15 | C16 | H13 | 124.1° | 125.5° |
| C2 | N1 | C1 | 128.1° | 126.1° |
| N1 | C2 | H11 | 126.7° | 126.2° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N4 | C16 | H13 | 124.1° | 125.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C12 | C13 | C8 | 1.0° | 0.1° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.1° |
| C11 | C10 | C9 | H3 | 179.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.7° | 179.9° |
| C12 | C13 | C8 | H6 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 2.2° | 0.0° |
| C12 | C13 | C8 | C7 | 177.5° | 179.9° |
| C13 | C12 | C11 | H2 | 179.7° | 179.6° |
| C10 | C9 | C8 | C13 | 2.2° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 177.7° | 180.0° |
| C9 | C10 | C11 | H2 | 179.7° | 179.7° |
| C13 | C8 | C9 | C7 | 175.5° | 179.9° |
| C13 | C8 | C7 | C6 | 7.2° | 0.1° |
| C13 | C8 | C7 | N3 | 176.8° | 179.3° |
| C13 | C8 | C9 | H3 | 177.8° | 180.0° |
| C8 | C13 | C12 | H5 | 179.0° | 179.9° |
| C9 | C8 | C7 | C6 | 168.1° | 180.0° |
| C9 | C8 | C7 | N3 | 7.9° | 0.6° |
| C8 | C9 | C10 | H4 | 179.1° | 180.0° |
| C9 | C8 | C13 | H6 | 177.8° | 179.9° |
| C8 | C7 | C6 | N3 | 175.7° | 179.3° |
| C8 | C7 | C6 | C5 | 177.4° | 180.0° |
| C8 | C7 | N3 | C14 | 177.5° | 179.8° |
| C8 | C7 | C6 | H1 | 2.6° | 0.5° |
| C7 | C8 | C9 | H3 | 2.3° | 0.1° |
| C7 | C8 | C13 | H6 | 2.5° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.5° |
| C6 | C7 | N3 | C14 | 1.4° | 0.5° |
| C7 | C6 | C5 | C4 | 179.5° | 179.5° |
| C7 | C6 | C5 | N5 | 1.2° | 0.5° |
| N3 | C7 | C6 | C5 | 1.7° | 0.7° |
| C7 | N3 | C14 | N5 | 0.7° | 0.0° |
| C7 | N3 | C14 | C15 | 179.0° | 179.7° |
| N3 | C7 | C6 | H1 | 178.4° | 179.8° |
| C6 | C5 | C4 | N5 | 178.3° | 180.0° |
| C6 | C5 | C4 | N2 | 61.3° | 179.7° |
| C6 | C5 | N5 | C14 | 0.6° | 0.0° |
| C6 | C5 | C4 | O1 | 117.2° | 0.0° |
| C6 | C5 | N5 | N4 | 179.4° | 180.0° |
| N3 | C14 | N5 | C5 | 0.4° | 0.2° |
| N3 | C14 | N5 | C15 | 179.8° | 179.7° |
| N3 | C14 | N5 | N4 | 179.7° | 179.7° |
| N3 | C14 | C15 | C16 | 179.9° | 179.7° |
| N3 | C14 | C15 | H12 | 0.1° | 0.3° |
| C5 | C4 | N2 | O1 | 178.5° | 179.7° |
| C5 | C4 | N2 | C3 | 177.1° | 179.7° |
| C4 | C5 | N5 | C14 | 179.1° | 180.0° |
| C4 | C5 | N5 | N4 | 1.0° | 0.0° |
| C4 | C5 | C6 | H1 | 0.5° | 0.0° |
| C5 | C4 | N2 | H7 | 2.9° | 0.2° |
| N5 | C5 | C4 | N2 | 120.5° | 0.3° |
| C5 | N5 | C14 | N4 | 180.0° | 180.0° |
| C5 | N5 | C14 | C15 | 179.5° | 180.0° |
| N5 | C5 | C4 | O1 | 61.0° | 180.0° |
| C5 | N5 | N4 | C16 | 179.5° | 180.0° |
| N5 | C5 | C6 | H1 | 178.8° | 180.0° |
| C4 | N2 | C3 | H7 | 180.0° | 179.9° |
| C4 | N2 | C3 | C17 | 166.5° | 0.2° |
| C4 | N2 | C3 | C2 | 13.1° | 180.0° |
| N2 | C3 | C17 | C2 | 179.7° | 179.8° |
| N2 | C3 | C17 | N6 | 177.2° | 179.8° |
| C3 | N2 | C4 | O1 | 4.4° | 0.0° |
| N2 | C3 | C2 | N1 | 178.5° | 179.9° |
| N2 | C3 | C2 | H11 | 1.5° | 0.0° |
| N2 | C3 | C17 | H14 | 2.8° | 0.0° |
| N5 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | N5 | N4 | C16 | 0.5° | 0.0° |
| N5 | C14 | C15 | H12 | 179.7° | 180.0° |
| C15 | C14 | N5 | N4 | 0.5° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.1° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C3 | C17 | N6 | H14 | 180.0° | 179.8° |
| C3 | C17 | N6 | N1 | 3.1° | 0.1° |
| C17 | C3 | C2 | N1 | 1.8° | 0.1° |
| C17 | C3 | N2 | H7 | 13.5° | 179.9° |
| C17 | C3 | C2 | H11 | 178.2° | 179.8° |
| N6 | C17 | C3 | C2 | 3.1° | 0.0° |
| C17 | N6 | N1 | C2 | 1.8° | 0.2° |
| C17 | N6 | N1 | C1 | 176.2° | 180.0° |
| O1 | C4 | N2 | H7 | 175.6° | 179.9° |
| N5 | N4 | C16 | C15 | 0.3° | 0.0° |
| N5 | N4 | C16 | H13 | 179.7° | 179.9° |
| C3 | C2 | N1 | N6 | 0.0° | 0.2° |
| C3 | C2 | N1 | H11 | 180.0° | 180.0° |
| C3 | C2 | N1 | C1 | 177.8° | 180.0° |
| C2 | C3 | N2 | H7 | 166.9° | 0.1° |
| C2 | C3 | C17 | H14 | 176.9° | 179.8° |
| N6 | N1 | C2 | C1 | 177.8° | 179.8° |
| N6 | N1 | C1 | H8 | 0.0° | 90.3° |
| N6 | N1 | C1 | H9 | 120.0° | 29.8° |
| N6 | N1 | C1 | H10 | 120.0° | 149.7° |
| N6 | N1 | C2 | H11 | 180.0° | 179.7° |
| N1 | N6 | C17 | H14 | 177.0° | 180.0° |
| C15 | C16 | N4 | H13 | 180.0° | 180.0° |
| C2 | N1 | C1 | H8 | 177.6° | 89.9° |
| C2 | N1 | C1 | H9 | 62.4° | 150.0° |
| C2 | N1 | C1 | H10 | 57.6° | 30.1° |
| N1 | C1 | H8 | H9 | 120.0° | 120.1° |
| N1 | C1 | H8 | H10 | 120.0° | 120.0° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | N1 | C2 | H11 | 2.2° | 0.1° |
| N4 | C16 | C15 | H12 | 179.9° | 180.0° |
| H2 | C11 | C10 | H4 | 0.3° | 0.3° |
| H2 | C11 | C12 | H5 | 0.3° | 0.2° |
| H3 | C9 | C10 | H4 | 1.0° | 0.1° |
| H5 | C12 | C13 | H6 | 1.0° | 0.2° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H12 | C15 | C16 | H13 | 0.1° | 0.1° |
