ZJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.43Å | |
| C9 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| C6 | O1 | doub | 1.22Å | 1.25Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C5 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C14 | C13 | C12 | 119.1° | 120.1° |
| C14 | C13 | H7 | 120.4° | 120.0° |
| C13 | C14 | H16 | 119.2° | 119.9° |
| C14 | C15 | C10 | 118.9° | 120.0° |
| C14 | C15 | H8 | 120.5° | 120.0° |
| C15 | C14 | H16 | 119.3° | 120.0° |
| C13 | C12 | O2 | 118.4° | 120.1° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C12 | C13 | H7 | 120.5° | 119.9° |
| C15 | C10 | C11 | 120.5° | 119.9° |
| C15 | C10 | N2 | 119.5° | 120.0° |
| C10 | C15 | H8 | 120.5° | 120.0° |
| O2 | C12 | C11 | 121.3° | 120.0° |
| C12 | O2 | H17 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.4° | 119.9° |
| C12 | C11 | H15 | 120.3° | 120.0° |
| C11 | C10 | N2 | 119.8° | 120.0° |
| C10 | C11 | H15 | 120.3° | 120.1° |
| C10 | N2 | C9 | 127.4° | 126.2° |
| C10 | N2 | C8 | 126.0° | 126.2° |
| N2 | C9 | N3 | 112.0° | 109.0° |
| C9 | N2 | C8 | 106.6° | 107.6° |
| N2 | C9 | H14 | 124.0° | 125.5° |
| C9 | N3 | C7 | 105.7° | 109.0° |
| N3 | C9 | H14 | 124.0° | 125.5° |
| N2 | C8 | C7 | 106.2° | 106.7° |
| N2 | C8 | H6 | 126.9° | 126.6° |
| N3 | C7 | C8 | 109.5° | 107.6° |
| N3 | C7 | C6 | 120.3° | 126.2° |
| C8 | C7 | C6 | 130.2° | 126.1° |
| C7 | C8 | H6 | 126.9° | 126.7° |
| C7 | C6 | N1 | 114.7° | 120.0° |
| C7 | C6 | O1 | 121.3° | 120.0° |
| N1 | C6 | O1 | 124.0° | 120.0° |
| C6 | N1 | C2 | 125.1° | 120.0° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| N1 | C2 | C1 | 112.3° | 110.5° |
| N1 | C2 | C3 | 111.9° | 110.5° |
| C2 | N1 | H1 | 117.4° | 120.0° |
| N1 | C2 | H11 | 110.6° | 110.5° |
| C2 | C1 | C5 | 106.5° | 106.6° |
| C1 | C2 | C3 | 102.9° | 104.2° |
| C2 | C1 | H9 | 110.2° | 110.0° |
| C2 | C1 | H10 | 110.2° | 110.0° |
| C1 | C2 | H11 | 109.5° | 110.4° |
| C1 | C5 | C4 | 106.9° | 106.6° |
| C1 | C5 | H4 | 110.1° | 110.1° |
| C1 | C5 | H5 | 110.1° | 110.1° |
| C5 | C1 | H9 | 110.2° | 110.0° |
| C5 | C1 | H10 | 110.2° | 110.1° |
| C2 | C3 | C4 | 104.3° | 102.6° |
| C3 | C2 | H11 | 109.3° | 110.6° |
| C2 | C3 | H12 | 110.8° | 110.7° |
| C2 | C3 | H13 | 110.8° | 110.8° |
| C3 | C4 | C5 | 105.5° | 104.3° |
| C3 | C4 | H2 | 110.5° | 110.5° |
| C3 | C4 | H3 | 110.5° | 110.5° |
| C4 | C3 | H12 | 110.8° | 110.9° |
| C4 | C3 | H13 | 110.7° | 110.8° |
| C5 | C4 | H2 | 110.4° | 110.4° |
| C5 | C4 | H3 | 110.5° | 110.5° |
| C4 | C5 | H4 | 110.1° | 110.0° |
| C4 | C5 | H5 | 110.1° | 110.1° |
| H2 | C4 | H3 | 109.4° | 110.4° |
| H4 | C5 | H5 | 109.5° | 110.0° |
| H9 | C1 | H10 | 109.5° | 110.1° |
| H12 | C3 | H13 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H16 | 180.0° | 179.2° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 4.1° | 0.5° |
| C14 | C13 | C12 | O2 | 178.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.6° |
| C13 | C14 | C15 | H8 | 175.8° | 179.5° |
| C15 | C14 | C13 | C12 | 2.3° | 0.8° |
| C14 | C15 | C10 | H8 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 3.1° | 0.1° |
| C14 | C15 | C10 | N2 | 179.2° | 179.7° |
| C15 | C14 | C13 | H7 | 177.7° | 179.1° |
| C13 | C12 | O2 | C11 | 179.0° | 179.4° |
| C13 | C12 | C11 | C10 | 1.7° | 0.0° |
| C13 | C12 | C11 | H15 | 178.3° | 180.0° |
| C12 | C13 | C14 | H16 | 177.7° | 180.0° |
| C13 | C12 | O2 | H17 | 180.0° | 89.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | N2 | 176.1° | 179.7° |
| C15 | C10 | N2 | C9 | 22.9° | 179.7° |
| C15 | C10 | N2 | C8 | 157.2° | 0.3° |
| C15 | C10 | C11 | H15 | 179.8° | 179.7° |
| C10 | C15 | C14 | H16 | 175.8° | 179.7° |
| O2 | C12 | C11 | C10 | 177.3° | 179.4° |
| O2 | C12 | C13 | H7 | 1.6° | 0.1° |
| O2 | C12 | C11 | H15 | 2.6° | 0.5° |
| C12 | C11 | C10 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | N2 | 176.4° | 180.0° |
| C11 | C12 | C13 | H7 | 179.3° | 179.4° |
| C11 | C12 | O2 | H17 | 1.0° | 89.5° |
| C11 | C10 | N2 | C9 | 153.3° | 0.0° |
| C11 | C10 | N2 | C8 | 26.7° | 180.0° |
| C11 | C10 | C15 | H8 | 176.9° | 180.0° |
| C10 | N2 | C9 | C8 | 180.0° | 180.0° |
| C10 | N2 | C9 | N3 | 179.9° | 180.0° |
| C10 | N2 | C8 | C7 | 179.5° | 180.0° |
| C10 | N2 | C8 | H6 | 0.5° | 0.1° |
| N2 | C10 | C15 | H8 | 0.8° | 0.3° |
| C10 | N2 | C9 | H14 | 0.1° | 0.0° |
| N2 | C10 | C11 | H15 | 3.6° | 0.0° |
| N2 | C9 | N3 | H14 | 180.0° | 180.0° |
| N2 | C9 | N3 | C7 | 0.7° | 0.0° |
| C9 | N2 | C8 | C7 | 0.4° | 0.0° |
| C9 | N2 | C8 | H6 | 179.5° | 179.9° |
| N3 | C9 | N2 | C8 | 0.1° | 0.0° |
| C9 | N3 | C7 | C8 | 0.9° | 0.0° |
| C9 | N3 | C7 | C6 | 178.9° | 180.0° |
| N2 | C8 | C7 | N3 | 0.8° | 0.0° |
| N2 | C8 | C7 | H6 | 180.0° | 179.9° |
| N2 | C8 | C7 | C6 | 179.0° | 180.0° |
| C8 | N2 | C9 | H14 | 179.9° | 180.0° |
| N3 | C7 | C8 | C6 | 179.8° | 180.0° |
| N3 | C7 | C6 | N1 | 14.7° | 0.0° |
| N3 | C7 | C6 | O1 | 164.9° | 180.0° |
| N3 | C7 | C8 | H6 | 179.1° | 179.9° |
| C7 | N3 | C9 | H14 | 179.4° | 180.0° |
| C8 | C7 | C6 | N1 | 165.1° | 180.0° |
| C8 | C7 | C6 | O1 | 15.3° | 0.0° |
| C7 | C6 | N1 | O1 | 179.6° | 180.0° |
| C7 | C6 | N1 | C2 | 177.4° | 180.0° |
| C7 | C6 | N1 | H1 | 2.7° | 0.3° |
| C6 | C7 | C8 | H6 | 1.1° | 0.1° |
| C6 | N1 | C2 | H1 | 180.0° | 179.7° |
| C6 | N1 | C2 | C1 | 148.7° | 154.7° |
| C6 | N1 | C2 | C3 | 96.0° | 90.5° |
| C6 | N1 | C2 | H11 | 26.1° | 32.2° |
| O1 | C6 | N1 | C2 | 3.0° | 0.0° |
| O1 | C6 | N1 | H1 | 176.9° | 179.7° |
| N1 | C2 | C1 | C3 | 120.6° | 118.7° |
| N1 | C2 | C1 | H11 | 123.3° | 122.5° |
| N1 | C2 | C1 | C5 | 147.2° | 142.3° |
| N1 | C2 | C3 | H11 | 122.9° | 122.6° |
| N1 | C2 | C3 | C4 | 158.1° | 156.6° |
| N1 | C2 | C1 | H9 | 93.3° | 23.0° |
| N1 | C2 | C1 | H10 | 27.6° | 98.4° |
| N1 | C2 | C3 | H12 | 38.9° | 85.1° |
| N1 | C2 | C3 | H13 | 82.7° | 38.2° |
| C2 | C1 | C5 | H9 | 119.5° | 119.2° |
| C2 | C1 | C5 | H10 | 119.5° | 119.3° |
| C1 | C2 | C3 | H11 | 116.3° | 118.7° |
| C1 | C2 | C3 | C4 | 37.3° | 37.9° |
| C2 | C1 | C5 | C4 | 6.5° | 0.0° |
| C1 | C2 | N1 | H1 | 31.2° | 25.0° |
| C2 | C1 | C5 | H4 | 113.1° | 119.3° |
| C2 | C1 | C5 | H5 | 126.1° | 119.3° |
| C2 | C1 | H9 | H10 | 121.4° | 121.4° |
| C1 | C2 | C3 | H12 | 81.9° | 156.2° |
| C1 | C2 | C3 | H13 | 156.4° | 80.4° |
| C5 | C1 | C2 | C3 | 26.6° | 23.6° |
| C1 | C5 | C4 | C3 | 17.0° | 23.7° |
| C1 | C5 | C4 | H4 | 119.6° | 119.3° |
| C1 | C5 | C4 | H5 | 119.6° | 119.3° |
| C1 | C5 | C4 | H2 | 136.4° | 95.0° |
| C1 | C5 | C4 | H3 | 102.4° | 142.5° |
| C1 | C5 | H4 | H5 | 121.2° | 121.4° |
| C5 | C1 | H9 | H10 | 121.4° | 121.5° |
| C5 | C1 | C2 | H11 | 89.6° | 95.2° |
| C2 | C3 | C4 | H12 | 119.2° | 118.3° |
| C2 | C3 | C4 | H13 | 119.2° | 118.3° |
| C2 | C3 | C4 | C5 | 33.7° | 37.9° |
| C3 | C2 | N1 | H1 | 84.0° | 89.8° |
| C2 | C3 | C4 | H2 | 153.1° | 80.8° |
| C2 | C3 | C4 | H3 | 85.7° | 156.7° |
| C3 | C2 | C1 | H9 | 146.1° | 95.7° |
| C3 | C2 | C1 | H10 | 92.9° | 142.9° |
| C2 | C3 | H12 | H13 | 122.4° | 123.3° |
| C3 | C4 | C5 | H2 | 119.4° | 118.7° |
| C3 | C4 | C5 | H3 | 119.4° | 118.8° |
| C3 | C4 | H2 | H3 | 121.9° | 122.6° |
| C3 | C4 | C5 | H4 | 136.6° | 95.7° |
| C3 | C4 | C5 | H5 | 102.5° | 143.0° |
| C4 | C3 | C2 | H11 | 79.0° | 80.8° |
| C4 | C3 | H12 | H13 | 122.4° | 123.5° |
| C5 | C4 | H2 | H3 | 121.8° | 122.5° |
| C4 | C5 | H4 | H5 | 121.2° | 121.4° |
| C4 | C5 | C1 | H9 | 126.0° | 119.2° |
| C4 | C5 | C1 | H10 | 113.1° | 119.3° |
| C5 | C4 | C3 | H12 | 85.5° | 156.2° |
| C5 | C4 | C3 | H13 | 152.9° | 80.4° |
| H1 | N1 | C2 | H11 | 153.9° | 147.5° |
| H2 | C4 | C5 | H4 | 104.0° | 145.6° |
| H2 | C4 | C5 | H5 | 16.8° | 24.3° |
| H2 | C4 | C3 | H12 | 33.9° | 37.5° |
| H2 | C4 | C3 | H13 | 87.7° | 160.9° |
| H3 | C4 | C5 | H4 | 17.2° | 23.2° |
| H3 | C4 | C5 | H5 | 138.1° | 98.2° |
| H3 | C4 | C3 | H12 | 155.1° | 85.0° |
| H3 | C4 | C3 | H13 | 33.5° | 38.4° |
| H4 | C5 | C1 | H9 | 6.4° | 0.0° |
| H4 | C5 | C1 | H10 | 127.3° | 121.4° |
| H5 | C5 | C1 | H9 | 114.4° | 121.4° |
| H5 | C5 | C1 | H10 | 6.5° | 0.1° |
| H7 | C13 | C14 | H16 | 2.3° | 0.1° |
| H8 | C15 | C14 | H16 | 4.2° | 0.2° |
| H9 | C1 | C2 | H11 | 30.0° | 145.6° |
| H10 | C1 | C2 | H11 | 150.9° | 24.1° |
| H11 | C2 | C3 | H12 | 161.8° | 37.6° |
| H11 | C2 | C3 | H13 | 40.1° | 160.9° |
