67C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N1 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| N1 | C15 | sing | 1.35Å | 1.44Å | |
| N1 | C10 | sing | 1.36Å | 1.35Å | |
| O1 | C15 | doub | 1.22Å | 1.20Å | |
| C14 | C13 | doub | 1.31Å | 1.33Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.41Å | 1.47Å | |
| C10 | C9 | doub | 1.36Å | 1.44Å | |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.42Å | Aromatic |
| C | N | sing | 1.46Å | 1.48Å | |
| C9 | C17 | sing | 1.47Å | 1.49Å | |
| C9 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.47Å | Aromatic |
| N2 | C19 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.52Å | |
| N | C2 | sing | 1.35Å | 1.27Å | |
| N | C1 | sing | 1.47Å | 1.49Å | |
| C2 | O | doub | 1.22Å | 1.29Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C11 | C12 | 105.2° | 109.5° |
| C11 | N1 | C15 | 118.0° | 118.8° |
| C11 | N1 | C10 | 117.4° | 118.9° |
| N1 | C11 | H10 | 110.5° | 109.5° |
| N1 | C11 | H11 | 110.5° | 109.5° |
| C11 | C12 | C13 | 107.3° | 109.5° |
| C12 | C11 | H10 | 110.5° | 109.5° |
| C12 | C11 | H11 | 110.6° | 109.5° |
| C11 | C12 | H12 | 110.0° | 109.5° |
| C11 | C12 | H13 | 110.0° | 109.5° |
| C15 | N1 | C10 | 124.5° | 122.3° |
| N1 | C15 | O1 | 122.1° | 119.7° |
| N1 | C15 | C16 | 111.9° | 120.6° |
| N1 | C10 | C9 | 124.1° | 121.0° |
| N1 | C10 | H9 | 118.0° | 119.4° |
| O1 | C15 | C16 | 125.5° | 119.7° |
| C14 | C13 | C12 | 122.8° | 120.0° |
| C14 | C13 | H14 | 118.6° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H16 | 120.0° | 120.0° |
| C13 | C12 | H12 | 110.0° | 109.5° |
| C13 | C12 | H13 | 110.0° | 109.5° |
| C12 | C13 | H14 | 118.6° | 120.0° |
| C15 | C16 | C17 | 125.7° | 118.9° |
| C15 | C16 | N2 | 124.9° | 134.1° |
| C10 | C9 | C17 | 115.2° | 118.6° |
| C10 | C9 | C5 | 121.7° | 120.7° |
| C9 | C10 | H9 | 117.9° | 119.5° |
| C17 | C16 | N2 | 109.4° | 107.1° |
| C16 | C17 | C9 | 118.4° | 118.6° |
| C16 | C17 | C18 | 110.6° | 106.9° |
| C16 | N2 | C19 | 101.4° | 108.9° |
| C16 | N2 | H4 | 129.3° | 125.6° |
| C | N | C2 | 123.7° | 120.0° |
| C | N | C1 | 114.5° | 120.0° |
| N | C | H19 | 109.5° | 109.4° |
| N | C | H20 | 109.5° | 109.5° |
| N | C | H21 | 109.5° | 109.5° |
| C17 | C9 | C5 | 123.0° | 120.7° |
| C9 | C17 | C18 | 130.9° | 134.5° |
| C9 | C5 | C6 | 125.1° | 120.1° |
| C9 | C5 | C4 | 117.3° | 120.1° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C6 | C5 | C4 | 117.3° | 119.9° |
| C5 | C6 | H6 | 119.2° | 119.9° |
| C6 | C7 | C8 | 121.9° | 120.3° |
| C7 | C6 | H6 | 119.2° | 119.9° |
| C6 | C7 | H7 | 119.0° | 119.8° |
| C17 | C18 | C19 | 96.5° | 107.7° |
| C17 | C18 | H18 | 131.8° | 126.1° |
| N2 | C19 | C18 | 122.2° | 109.4° |
| C19 | N2 | H4 | 129.3° | 125.5° |
| N2 | C19 | H17 | 118.9° | 125.3° |
| C5 | C4 | C3 | 120.2° | 119.8° |
| C5 | C4 | H5 | 119.8° | 120.1° |
| C7 | C8 | C3 | 117.0° | 120.2° |
| C8 | C7 | H7 | 119.1° | 119.9° |
| C7 | C8 | H8 | 121.5° | 119.9° |
| C18 | C19 | H17 | 118.9° | 125.3° |
| C19 | C18 | H18 | 131.8° | 126.1° |
| C4 | C3 | C8 | 121.7° | 119.8° |
| C4 | C3 | C2 | 119.5° | 120.1° |
| C3 | C4 | H5 | 119.9° | 120.1° |
| C8 | C3 | C2 | 118.6° | 120.1° |
| C3 | C8 | H8 | 121.5° | 119.9° |
| C3 | C2 | N | 122.2° | 120.0° |
| C3 | C2 | O | 114.6° | 120.0° |
| C2 | N | C1 | 121.3° | 120.0° |
| N | C2 | O | 122.6° | 120.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H15 | C14 | H16 | 120.0° | 120.0° |
| H19 | C | H20 | 109.5° | 109.4° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | H10 | 119.3° | 120.0° |
| N1 | C11 | C12 | H11 | 119.3° | 120.0° |
| C11 | N1 | C15 | C10 | 177.1° | 179.7° |
| C11 | N1 | C15 | O1 | 10.4° | 0.3° |
| N1 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | N1 | C15 | C16 | 177.0° | 179.7° |
| C11 | N1 | C10 | C9 | 179.8° | 179.8° |
| C11 | N1 | C10 | H9 | 0.1° | 0.3° |
| N1 | C11 | H10 | H11 | 122.0° | 120.0° |
| N1 | C11 | C12 | H12 | 60.2° | 60.0° |
| N1 | C11 | C12 | H13 | 60.4° | 60.0° |
| C12 | C11 | N1 | C15 | 107.5° | 90.0° |
| C12 | C11 | N1 | C10 | 75.1° | 89.7° |
| C11 | C12 | C13 | C14 | 116.4° | 125.0° |
| C11 | C12 | C13 | H12 | 119.7° | 120.0° |
| C11 | C12 | C13 | H13 | 119.6° | 120.1° |
| C12 | C11 | H10 | H11 | 122.0° | 120.0° |
| C11 | C12 | H12 | H13 | 121.0° | 120.0° |
| C11 | C12 | C13 | H14 | 63.6° | 55.0° |
| N1 | C15 | O1 | C16 | 171.6° | 180.0° |
| C15 | N1 | C10 | C9 | 3.0° | 0.1° |
| N1 | C15 | C16 | C17 | 0.7° | 0.0° |
| N1 | C15 | C16 | N2 | 178.4° | 180.0° |
| C15 | N1 | C10 | H9 | 177.0° | 180.0° |
| C15 | N1 | C11 | H10 | 11.8° | 150.0° |
| C15 | N1 | C11 | H11 | 133.1° | 30.0° |
| C10 | N1 | C15 | O1 | 172.5° | 180.0° |
| C10 | N1 | C15 | C16 | 0.2° | 0.0° |
| N1 | C10 | C9 | H9 | 180.0° | 179.9° |
| N1 | C10 | C9 | C17 | 5.2° | 0.1° |
| N1 | C10 | C9 | C5 | 179.2° | 180.0° |
| C10 | N1 | C11 | H10 | 165.6° | 30.3° |
| C10 | N1 | C11 | H11 | 44.2° | 150.2° |
| O1 | C15 | C16 | C17 | 171.6° | 180.0° |
| O1 | C15 | C16 | N2 | 6.0° | 0.0° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 3.3° | 5.0° |
| C14 | C13 | C12 | H13 | 124.0° | 115.0° |
| C13 | C14 | H15 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 60.8° | 60.0° |
| C13 | C12 | C11 | H11 | 60.6° | 60.0° |
| C13 | C12 | H12 | H13 | 121.0° | 120.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 0.0° | 0.0° |
| C15 | C16 | C17 | N2 | 178.0° | 180.0° |
| C15 | C16 | C17 | C9 | 1.7° | 0.1° |
| C15 | C16 | C17 | C18 | 178.1° | 180.0° |
| C15 | C16 | N2 | C19 | 178.7° | 180.0° |
| C15 | C16 | N2 | H4 | 1.3° | 0.0° |
| C10 | C9 | C17 | C16 | 4.4° | 0.1° |
| C10 | C9 | C17 | C5 | 175.5° | 179.9° |
| C10 | C9 | C5 | C6 | 144.1° | 115.0° |
| C10 | C9 | C17 | C18 | 180.0° | 180.0° |
| C10 | C9 | C5 | C4 | 42.1° | 65.0° |
| C16 | C17 | C9 | C18 | 175.6° | 179.9° |
| C16 | C17 | C9 | C5 | 180.0° | 180.0° |
| C17 | C16 | N2 | C19 | 0.7° | 0.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C16 | N2 | H4 | 179.3° | 180.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| N2 | C16 | C17 | C9 | 176.3° | 179.9° |
| N2 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | N2 | C19 | H4 | 180.0° | 180.0° |
| C16 | N2 | C19 | C18 | 1.2° | 0.1° |
| C16 | N2 | C19 | H17 | 178.8° | 180.0° |
| C | N | C2 | C3 | 0.6° | 4.8° |
| C | N | C2 | C1 | 171.3° | 179.9° |
| C | N | C2 | O | 169.8° | 175.2° |
| C | N | C1 | H1 | 180.0° | 180.0° |
| C | N | C1 | H2 | 60.0° | 60.0° |
| C | N | C1 | H3 | 60.0° | 60.1° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| C17 | C9 | C5 | C6 | 31.2° | 65.0° |
| C17 | C9 | C5 | C4 | 142.7° | 114.9° |
| C9 | C17 | C18 | C19 | 176.3° | 179.9° |
| C17 | C9 | C10 | H9 | 174.8° | 180.0° |
| C9 | C17 | C18 | H18 | 3.7° | 0.0° |
| C9 | C5 | C6 | C4 | 173.9° | 180.0° |
| C9 | C5 | C6 | C7 | 174.0° | 179.9° |
| C5 | C9 | C17 | C18 | 4.5° | 0.0° |
| C9 | C5 | C4 | C3 | 177.7° | 180.0° |
| C9 | C5 | C4 | H5 | 2.3° | 0.0° |
| C9 | C5 | C6 | H6 | 6.0° | 0.0° |
| C5 | C9 | C10 | H9 | 0.8° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.7° | 0.3° |
| C6 | C5 | C4 | C3 | 3.3° | 0.0° |
| C6 | C5 | C4 | H5 | 176.7° | 180.0° |
| C5 | C6 | C7 | H7 | 176.3° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 4.1° | 0.5° |
| C6 | C7 | C8 | H8 | 175.9° | 180.0° |
| C17 | C18 | C19 | N2 | 1.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H17 | 178.9° | 180.0° |
| N2 | C19 | C18 | H17 | 180.0° | 180.0° |
| N2 | C19 | C18 | H18 | 178.9° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 2.9° | 0.2° |
| C5 | C4 | C3 | C2 | 177.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.8° | 0.5° |
| C7 | C8 | C3 | H8 | 180.0° | 179.5° |
| C7 | C8 | C3 | C2 | 173.9° | 179.7° |
| C8 | C7 | C6 | H6 | 176.3° | 179.8° |
| C18 | C19 | N2 | H4 | 178.8° | 180.0° |
| C4 | C3 | C8 | C2 | 174.7° | 179.8° |
| C4 | C3 | C2 | N | 108.0° | 140.8° |
| C4 | C3 | C2 | O | 63.1° | 39.2° |
| C4 | C3 | C8 | H8 | 179.1° | 180.0° |
| C8 | C3 | C2 | N | 77.1° | 39.4° |
| C8 | C3 | C2 | O | 111.8° | 140.6° |
| C8 | C3 | C4 | H5 | 177.1° | 179.8° |
| C3 | C8 | C7 | H7 | 175.9° | 179.7° |
| C3 | C2 | N | O | 170.4° | 180.0° |
| C3 | C2 | N | C1 | 171.9° | 175.1° |
| C2 | C3 | C4 | H5 | 2.4° | 0.0° |
| C2 | C3 | C8 | H8 | 6.1° | 0.2° |
| C2 | N | C1 | H1 | 8.0° | 0.0° |
| C2 | N | C1 | H2 | 112.0° | 119.9° |
| C2 | N | C1 | H3 | 128.0° | 120.0° |
| C2 | N | C | H19 | 180.0° | 85.7° |
| C2 | N | C | H20 | 60.0° | 154.3° |
| C2 | N | C | H21 | 60.0° | 34.3° |
| C1 | N | C2 | O | 1.5° | 4.9° |
| N | C1 | H1 | H2 | 120.0° | 120.0° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | N | C | H19 | 8.2° | 94.3° |
| C1 | N | C | H20 | 111.8° | 25.6° |
| C1 | N | C | H21 | 128.2° | 145.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N2 | C19 | H17 | 1.2° | 0.0° |
| H6 | C6 | C7 | H7 | 3.7° | 0.0° |
| H7 | C7 | C8 | H8 | 4.1° | 0.2° |
| H10 | C11 | C12 | H12 | 179.5° | 180.0° |
| H10 | C11 | C12 | H13 | 58.8° | 60.0° |
| H11 | C11 | C12 | H12 | 59.1° | 60.0° |
| H11 | C11 | C12 | H13 | 179.8° | NaN° |
| H12 | C12 | C13 | H14 | 176.7° | 175.0° |
| H13 | C12 | C13 | H14 | 56.0° | 65.0° |
| H14 | C13 | C14 | H15 | 0.0° | 0.0° |
| H14 | C13 | C14 | H16 | 180.0° | 180.0° |
| H17 | C19 | C18 | H18 | 1.1° | 0.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
