96Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.49Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.34Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | sing | 1.53Å | 1.53Å | |
| C16 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| O4 | C3 | doub | 1.21Å | 1.27Å | |
| N17 | C1 | sing | 1.47Å | 1.48Å | |
| C3 | O5 | sing | 1.34Å | 1.26Å | |
| C3 | C1 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H172 | sing | 1.01Å | 1.00Å | |
| N17 | H171 | sing | 1.01Å | 1.00Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 130.2° | 129.2° |
| C13 | C14 | C15 | 134.1° | 130.4° |
| C13 | C14 | H14 | 112.9° | 114.8° |
| C14 | C13 | H13 | 114.9° | 115.4° |
| C13 | C12 | C11 | 125.5° | 127.6° |
| C13 | C12 | H12 | 117.3° | 116.2° |
| C12 | C13 | H13 | 114.9° | 115.4° |
| C14 | C15 | C16 | 130.3° | 129.2° |
| C15 | C14 | H14 | 113.0° | 114.8° |
| C14 | C15 | H15 | 114.8° | 115.3° |
| C12 | C11 | C7 | 128.1° | 125.6° |
| C12 | C11 | C10 | 126.2° | 128.0° |
| C11 | C12 | H12 | 117.2° | 116.2° |
| C15 | C16 | C10 | 124.3° | 127.5° |
| C16 | C15 | H15 | 114.9° | 115.5° |
| C15 | C16 | H16 | 117.8° | 116.2° |
| C7 | C11 | C10 | 105.7° | 106.4° |
| C11 | C7 | C6 | 126.9° | 125.8° |
| C11 | C7 | C8 | 108.3° | 108.4° |
| C11 | C10 | C16 | 129.3° | 128.1° |
| C11 | C10 | C9 | 109.6° | 106.4° |
| C7 | C6 | C1 | 111.1° | 109.4° |
| C6 | C7 | C8 | 124.8° | 125.8° |
| C7 | C6 | H62 | 109.0° | 109.4° |
| C7 | C6 | H61 | 109.1° | 109.5° |
| C6 | C1 | N17 | 109.6° | 109.5° |
| C6 | C1 | C3 | 108.9° | 109.4° |
| C6 | C1 | H1 | 109.2° | 109.5° |
| C1 | C6 | H62 | 109.0° | 109.5° |
| C1 | C6 | H61 | 109.1° | 109.5° |
| C16 | C10 | C9 | 121.1° | 125.5° |
| C10 | C16 | H16 | 117.8° | 116.3° |
| C7 | C8 | C9 | 110.2° | 110.3° |
| C7 | C8 | H8 | 124.9° | 124.8° |
| C10 | C9 | C8 | 106.3° | 108.4° |
| C10 | C9 | H9 | 126.9° | 125.8° |
| O4 | C3 | O5 | 123.7° | 120.0° |
| O4 | C3 | C1 | 118.6° | 120.0° |
| N17 | C1 | C3 | 109.8° | 109.5° |
| N17 | C1 | H1 | 109.9° | 109.5° |
| C1 | N17 | H172 | 109.5° | 111.0° |
| C1 | N17 | H171 | 109.5° | 111.0° |
| O5 | C3 | C1 | 117.6° | 120.0° |
| C3 | O5 | H5 | 109.5° | 117.0° |
| C3 | C1 | H1 | 109.4° | 109.5° |
| C9 | C8 | H8 | 124.9° | 124.9° |
| C8 | C9 | H9 | 126.9° | 125.8° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H172 | N17 | H171 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.2° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.5° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C7 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.4° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 0.6° | 0.1° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C12 | C11 | C7 | C10 | 179.4° | 179.7° |
| C12 | C11 | C7 | C6 | 1.6° | 0.3° |
| C12 | C11 | C10 | C16 | 0.3° | 0.2° |
| C12 | C11 | C7 | C8 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C15 | C16 | C10 | C11 | 0.1° | 0.1° |
| C15 | C16 | C10 | H16 | 180.0° | 179.9° |
| C15 | C16 | C10 | C9 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C11 | C7 | C6 | C8 | 178.3° | 179.9° |
| C11 | C7 | C6 | C1 | 126.1° | 85.0° |
| C7 | C11 | C10 | C16 | 179.7° | 179.9° |
| C7 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C11 | C12 | H12 | 0.5° | 0.1° |
| C11 | C7 | C6 | H62 | 113.7° | 155.0° |
| C11 | C7 | C6 | H61 | 5.8° | 35.0° |
| C11 | C7 | C8 | H8 | 179.5° | 180.0° |
| C10 | C11 | C7 | C6 | 179.1° | 180.0° |
| C11 | C10 | C16 | C9 | 179.9° | 179.9° |
| C10 | C11 | C7 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C10 | C16 | H16 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C7 | C6 | C1 | H62 | 120.2° | 120.0° |
| C7 | C6 | C1 | H61 | 120.3° | 120.0° |
| C7 | C6 | C1 | N17 | 76.3° | 65.0° |
| C7 | C6 | C1 | C3 | 163.6° | 175.0° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C7 | C6 | C1 | H1 | 44.1° | 55.0° |
| C7 | C6 | H62 | H61 | 119.3° | 120.0° |
| C6 | C7 | C8 | H8 | 0.9° | 0.1° |
| C1 | C6 | C7 | C8 | 55.6° | 95.0° |
| C6 | C1 | C3 | O4 | 40.1° | 100.0° |
| C6 | C1 | N17 | C3 | 119.6° | 120.0° |
| C6 | C1 | N17 | H1 | 120.0° | 120.0° |
| C6 | C1 | C3 | O5 | 142.8° | 80.0° |
| C6 | C1 | C3 | H1 | 119.4° | 120.0° |
| C1 | C6 | H62 | H61 | 119.3° | 120.1° |
| C6 | C1 | N17 | H172 | 180.0° | 176.1° |
| C6 | C1 | N17 | H171 | 60.0° | 60.0° |
| C16 | C10 | C9 | C8 | 180.0° | 179.9° |
| C10 | C16 | C15 | H15 | 179.5° | 179.9° |
| C16 | C10 | C9 | H9 | 0.0° | 0.1° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H62 | 64.7° | 25.0° |
| C8 | C7 | C6 | H61 | 175.8° | 145.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C16 | H16 | 0.2° | 0.1° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| O4 | C3 | C1 | N17 | 160.1° | 20.0° |
| O4 | C3 | O5 | C1 | 176.9° | 180.0° |
| O4 | C3 | C1 | H1 | 79.2° | 140.0° |
| O4 | C3 | O5 | H5 | 0.0° | 0.0° |
| N17 | C1 | C3 | O5 | 22.8° | 160.0° |
| N17 | C1 | C3 | H1 | 120.7° | 120.0° |
| N17 | C1 | C6 | H62 | 163.5° | 55.0° |
| N17 | C1 | C6 | H61 | 44.0° | 175.0° |
| C1 | N17 | H172 | H171 | 120.0° | 123.9° |
| O5 | C3 | C1 | H1 | 97.9° | 40.0° |
| C3 | C1 | C6 | H62 | 43.4° | 65.0° |
| C3 | C1 | C6 | H61 | 76.1° | 55.0° |
| C3 | C1 | N17 | H172 | 60.4° | 64.0° |
| C3 | C1 | N17 | H171 | 59.6° | 60.0° |
| C1 | C3 | O5 | H5 | 176.9° | 180.0° |
| H14 | C14 | C13 | H13 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H1 | C1 | C6 | H62 | 76.1° | 175.0° |
| H1 | C1 | C6 | H61 | 164.4° | 65.0° |
| H1 | C1 | N17 | H172 | 60.0° | 56.1° |
| H1 | C1 | N17 | H171 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.5° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
