67B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.45Å | |
| C14 | C9 | sing | 1.47Å | 1.42Å | |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.34Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | O | doub | 1.21Å | 1.29Å | |
| C2 | N | sing | 1.35Å | 1.32Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N | C | sing | 1.47Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C16 | C15 | 111.4° | 109.5° |
| C16 | N2 | C13 | 107.2° | 108.8° |
| C16 | N2 | H12 | 126.4° | 125.6° |
| N2 | C16 | H13 | 124.3° | 125.2° |
| C16 | C15 | C14 | 104.6° | 107.7° |
| C15 | C16 | H13 | 124.3° | 125.3° |
| C16 | C15 | H14 | 127.7° | 126.1° |
| N2 | C13 | C14 | 110.1° | 107.1° |
| N2 | C13 | C12 | 128.2° | 134.1° |
| C13 | N2 | H12 | 126.4° | 125.5° |
| C15 | C14 | C13 | 106.8° | 106.9° |
| C15 | C14 | C9 | 132.4° | 134.5° |
| C14 | C15 | H14 | 127.7° | 126.1° |
| C14 | C13 | C12 | 121.5° | 118.9° |
| C13 | C14 | C9 | 120.8° | 118.6° |
| C13 | C12 | O1 | 123.1° | 119.7° |
| C13 | C12 | N1 | 113.9° | 120.6° |
| C14 | C9 | C7 | 124.4° | 120.7° |
| C14 | C9 | C10 | 115.2° | 118.7° |
| O1 | C12 | N1 | 123.1° | 119.7° |
| C12 | N1 | C10 | 124.7° | 122.3° |
| C12 | N1 | C11 | 116.3° | 118.8° |
| C5 | C6 | C7 | 120.5° | 120.2° |
| C6 | C5 | C4 | 122.1° | 120.3° |
| C6 | C5 | H5 | 119.0° | 119.9° |
| C5 | C6 | H7 | 119.7° | 119.9° |
| C6 | C7 | C9 | 122.4° | 120.1° |
| C6 | C7 | C8 | 118.0° | 119.8° |
| C7 | C6 | H7 | 119.7° | 119.9° |
| C5 | C4 | C3 | 118.0° | 120.1° |
| C5 | C4 | H1 | 121.0° | 119.9° |
| C4 | C5 | H5 | 118.9° | 119.8° |
| C7 | C9 | C10 | 120.4° | 120.7° |
| C9 | C7 | C8 | 119.5° | 120.1° |
| C9 | C10 | N1 | 123.8° | 121.0° |
| C9 | C10 | H8 | 118.1° | 119.5° |
| C7 | C8 | C3 | 121.2° | 119.8° |
| C7 | C8 | H6 | 119.4° | 120.1° |
| C10 | N1 | C11 | 118.9° | 118.9° |
| N1 | C10 | H8 | 118.1° | 119.5° |
| N1 | C11 | H9 | 109.5° | 109.5° |
| N1 | C11 | H10 | 109.4° | 109.5° |
| N1 | C11 | H11 | 109.5° | 109.4° |
| C4 | C3 | C8 | 119.8° | 119.8° |
| C4 | C3 | C2 | 122.2° | 120.1° |
| C3 | C4 | H1 | 121.0° | 120.0° |
| C8 | C3 | C2 | 117.6° | 120.1° |
| C3 | C8 | H6 | 119.4° | 120.2° |
| C3 | C2 | O | 116.7° | 120.0° |
| C3 | C2 | N | 123.1° | 120.0° |
| O | C2 | N | 120.2° | 120.0° |
| C2 | N | C1 | 123.1° | 120.0° |
| C2 | N | C | 120.1° | 120.0° |
| C1 | N | C | 116.2° | 119.9° |
| N | C1 | H2 | 109.5° | 109.4° |
| N | C1 | H3 | 109.4° | 109.5° |
| N | C1 | H4 | 109.4° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.5° |
| N | C | H17 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | N2 | C13 | H12 | 180.0° | 180.0° |
| N2 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | N2 | C13 | C14 | 0.6° | 0.0° |
| C16 | N2 | C13 | C12 | 175.0° | 180.0° |
| N2 | C16 | C15 | H14 | 179.8° | 180.0° |
| C15 | C16 | N2 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | C9 | 178.9° | 180.0° |
| C15 | C16 | N2 | H12 | 179.5° | 180.0° |
| N2 | C13 | C14 | C15 | 0.5° | 0.0° |
| N2 | C13 | C14 | C12 | 174.9° | 180.0° |
| N2 | C13 | C14 | C9 | 178.7° | 180.0° |
| N2 | C13 | C12 | O1 | 2.9° | 0.0° |
| N2 | C13 | C12 | N1 | 178.1° | 179.7° |
| C13 | N2 | C16 | H13 | 179.5° | 180.0° |
| C15 | C14 | C13 | C9 | 179.2° | 180.0° |
| C15 | C14 | C13 | C12 | 175.4° | 180.0° |
| C15 | C14 | C9 | C7 | 2.1° | 0.0° |
| C15 | C14 | C9 | C10 | 177.3° | 179.7° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C14 | C13 | C12 | O1 | 176.8° | 180.0° |
| C14 | C13 | C12 | N1 | 4.2° | 0.3° |
| C13 | C14 | C9 | C7 | 179.0° | 180.0° |
| C13 | C14 | C9 | C10 | 1.6° | 0.3° |
| C14 | C13 | N2 | H12 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C9 | 3.8° | 0.0° |
| C13 | C12 | O1 | N1 | 178.9° | 179.7° |
| C13 | C12 | N1 | C10 | 2.7° | 0.2° |
| C13 | C12 | N1 | C11 | 178.2° | 179.7° |
| C12 | C13 | N2 | H12 | 5.0° | 0.0° |
| C14 | C9 | C7 | C6 | 30.9° | 65.3° |
| C14 | C9 | C7 | C10 | 179.4° | 179.7° |
| C14 | C9 | C7 | C8 | 145.4° | 114.7° |
| C14 | C9 | C10 | N1 | 0.0° | 0.3° |
| C14 | C9 | C10 | H8 | 180.0° | 179.8° |
| C9 | C14 | C15 | H14 | 1.2° | 0.0° |
| O1 | C12 | N1 | C10 | 178.3° | 180.0° |
| O1 | C12 | N1 | C11 | 2.8° | 0.0° |
| C12 | N1 | C10 | C9 | 0.8° | 0.1° |
| C12 | N1 | C10 | C11 | 175.4° | 180.0° |
| C12 | N1 | C10 | H8 | 179.3° | 179.9° |
| C12 | N1 | C11 | H9 | 180.0° | 0.1° |
| C12 | N1 | C11 | H10 | 60.0° | 120.0° |
| C12 | N1 | C11 | H11 | 60.0° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 177.1° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C4 | C3 | 3.4° | 0.0° |
| C6 | C5 | C4 | H1 | 176.6° | 179.7° |
| C7 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | C7 | C9 | C8 | 176.3° | 180.0° |
| C6 | C7 | C9 | C10 | 149.7° | 115.0° |
| C6 | C7 | C8 | C3 | 3.5° | 0.1° |
| C7 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C7 | C8 | H6 | 176.5° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 6.0° | 0.0° |
| C5 | C4 | C3 | C2 | 178.7° | 179.7° |
| C4 | C5 | C6 | H7 | 179.2° | 179.9° |
| C7 | C9 | C10 | N1 | 179.5° | 180.0° |
| C9 | C7 | C8 | C3 | 180.0° | 179.9° |
| C9 | C7 | C8 | H6 | 0.0° | 0.0° |
| C9 | C7 | C6 | H7 | 2.9° | 0.1° |
| C7 | C9 | C10 | H8 | 0.5° | 0.1° |
| C10 | C9 | C7 | C8 | 34.1° | 65.0° |
| C9 | C10 | N1 | H8 | 180.0° | 179.9° |
| C9 | C10 | N1 | C11 | 176.2° | 180.0° |
| C7 | C8 | C3 | C4 | 6.2° | 0.0° |
| C7 | C8 | C3 | H6 | 180.0° | 179.9° |
| C7 | C8 | C3 | C2 | 179.3° | 179.8° |
| C8 | C7 | C6 | H7 | 179.2° | 179.9° |
| C10 | N1 | C11 | H9 | 4.2° | 179.9° |
| C10 | N1 | C11 | H10 | 115.8° | 60.0° |
| C10 | N1 | C11 | H11 | 124.2° | 59.9° |
| C11 | N1 | C10 | H8 | 3.8° | 0.1° |
| N1 | C11 | H9 | H10 | 120.0° | 120.0° |
| N1 | C11 | H9 | H11 | 120.0° | 119.9° |
| N1 | C11 | H10 | H11 | 120.0° | 119.9° |
| C4 | C3 | C8 | C2 | 173.0° | 179.7° |
| C4 | C3 | C2 | O | 108.0° | 30.4° |
| C4 | C3 | C2 | N | 72.4° | 149.6° |
| C3 | C4 | C5 | H5 | 176.7° | 180.0° |
| C4 | C3 | C8 | H6 | 173.8° | 180.0° |
| C8 | C3 | C2 | O | 64.9° | 149.3° |
| C8 | C3 | C2 | N | 114.7° | 30.7° |
| C8 | C3 | C4 | H1 | 174.0° | 179.7° |
| C3 | C2 | O | N | 179.6° | 180.0° |
| C3 | C2 | N | C1 | 6.5° | 174.6° |
| C3 | C2 | N | C | 177.1° | 5.4° |
| C2 | C3 | C4 | H1 | 1.2° | 0.0° |
| C2 | C3 | C8 | H6 | 0.7° | 0.3° |
| O | C2 | N | C1 | 173.1° | 5.4° |
| O | C2 | N | C | 2.5° | 174.6° |
| C2 | N | C1 | C | 171.0° | 180.0° |
| C2 | N | C1 | H2 | 180.0° | 90.0° |
| C2 | N | C1 | H3 | 60.0° | 150.0° |
| C2 | N | C1 | H4 | 60.0° | 29.9° |
| C2 | N | C | H15 | 180.0° | 91.9° |
| C2 | N | C | H16 | 60.0° | 148.1° |
| C2 | N | C | H17 | 60.0° | 28.0° |
| N | C1 | H2 | H3 | 120.0° | 120.1° |
| N | C1 | H2 | H4 | 120.0° | 119.9° |
| N | C1 | H3 | H4 | 119.9° | 120.1° |
| C1 | N | C | H15 | 8.8° | 88.1° |
| C1 | N | C | H16 | 128.8° | 31.9° |
| C1 | N | C | H17 | 111.3° | 152.0° |
| C | N | C1 | H2 | 9.1° | 90.0° |
| C | N | C1 | H3 | 111.0° | 30.0° |
| C | N | C1 | H4 | 129.1° | 150.1° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C5 | H5 | 3.4° | 0.4° |
| H2 | C1 | H3 | H4 | 120.0° | 119.9° |
| H5 | C5 | C6 | H7 | 0.7° | 0.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | N2 | C16 | H13 | 0.5° | 0.0° |
| H13 | C16 | C15 | H14 | 0.2° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
