4G1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C10 | C9 | sing | 1.54Å | 1.55Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.55Å | 1.55Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.47Å | |
| N | C7 | sing | 1.35Å | 1.39Å | |
| O1 | C14 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.35Å | 1.39Å | |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C20 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C15 | C21 | sing | 1.46Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| O2 | N2 | sing | 1.21Å | 1.34Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| N2 | C19 | doub | 1.31Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 106.1° | 106.6° |
| C11 | C10 | C9 | 106.4° | 106.6° |
| C10 | C11 | H9 | 110.3° | 110.0° |
| C10 | C11 | H10 | 110.3° | 110.0° |
| C11 | C10 | H13 | 110.2° | 110.0° |
| C11 | C10 | H14 | 110.2° | 110.1° |
| C11 | C12 | C13 | 106.0° | 104.2° |
| C12 | C11 | H9 | 110.3° | 110.1° |
| C12 | C11 | H10 | 110.3° | 110.1° |
| C11 | C12 | H11 | 110.3° | 110.5° |
| C11 | C12 | H12 | 110.3° | 110.5° |
| C10 | C9 | C13 | 105.9° | 104.2° |
| C10 | C9 | C8 | 110.6° | 110.5° |
| C10 | C9 | N1 | 111.5° | 110.4° |
| C9 | C10 | H13 | 110.3° | 110.0° |
| C9 | C10 | H14 | 110.2° | 110.1° |
| C12 | C13 | C9 | 105.9° | 102.7° |
| C13 | C12 | H11 | 110.3° | 110.5° |
| C13 | C12 | H12 | 110.3° | 110.5° |
| C12 | C13 | H15 | 110.3° | 110.8° |
| C12 | C13 | H16 | 110.3° | 110.7° |
| C4 | C3 | C2 | 120.4° | 120.2° |
| C3 | C4 | C5 | 119.0° | 119.8° |
| C4 | C3 | H1 | 119.8° | 119.9° |
| C3 | C4 | H3 | 120.5° | 120.1° |
| C3 | C2 | C1 | 120.2° | 120.3° |
| C2 | C3 | H1 | 119.8° | 119.9° |
| C3 | C2 | H5 | 119.9° | 119.9° |
| C13 | C9 | C8 | 110.8° | 110.5° |
| C13 | C9 | N1 | 111.8° | 110.5° |
| C9 | C13 | H15 | 110.4° | 110.8° |
| C9 | C13 | H16 | 110.3° | 110.9° |
| C8 | C9 | N1 | 106.3° | 110.5° |
| C9 | C8 | N | 113.4° | 109.4° |
| C9 | C8 | H20 | 108.5° | 109.4° |
| C9 | C8 | H21 | 108.5° | 109.5° |
| C9 | N1 | C14 | 124.7° | 120.0° |
| C9 | N1 | H22 | 117.7° | 120.0° |
| C4 | C5 | C7 | 121.5° | 120.1° |
| C4 | C5 | C6 | 121.0° | 119.8° |
| C5 | C4 | H3 | 120.5° | 120.0° |
| C8 | N | C7 | 120.0° | 120.0° |
| N | C8 | H20 | 108.5° | 109.5° |
| N | C8 | H21 | 108.5° | 109.5° |
| C8 | N | H23 | 120.0° | 120.1° |
| N | C7 | C5 | 116.3° | 120.0° |
| N | C7 | O | 121.3° | 120.0° |
| C7 | N | H23 | 120.0° | 120.0° |
| O1 | C14 | N1 | 124.7° | 120.0° |
| O1 | C14 | C15 | 121.4° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.2° |
| C2 | C1 | C | 121.3° | 119.9° |
| C1 | C2 | H5 | 119.9° | 119.9° |
| N1 | C14 | C15 | 113.9° | 120.0° |
| C14 | N1 | H22 | 117.6° | 120.0° |
| C7 | C5 | C6 | 117.5° | 120.1° |
| C5 | C7 | O | 122.4° | 120.0° |
| C5 | C6 | C1 | 119.7° | 119.8° |
| C5 | C6 | H7 | 120.2° | 120.1° |
| C14 | C15 | C21 | 119.5° | 120.8° |
| C14 | C15 | C16 | 121.2° | 120.8° |
| O2 | C20 | C21 | 108.3° | 106.2° |
| C20 | O2 | N2 | 111.2° | 113.6° |
| O2 | C20 | H8 | 125.8° | 126.9° |
| C20 | C21 | C15 | 136.4° | 138.0° |
| C20 | C21 | C19 | 104.3° | 103.4° |
| C21 | C20 | H8 | 125.8° | 126.9° |
| C6 | C1 | C | 119.0° | 119.9° |
| C1 | C6 | H7 | 120.1° | 120.1° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| C21 | C15 | C16 | 119.3° | 118.4° |
| C15 | C21 | C19 | 119.3° | 118.6° |
| C15 | C16 | C17 | 121.0° | 121.3° |
| C15 | C16 | H4 | 119.5° | 119.3° |
| O2 | N2 | C19 | 107.4° | 112.0° |
| C21 | C19 | N2 | 108.7° | 104.9° |
| C21 | C19 | C18 | 120.4° | 118.4° |
| C16 | C17 | C18 | 122.3° | 122.9° |
| C16 | C17 | H2 | 118.9° | 118.5° |
| C17 | C16 | H4 | 119.5° | 119.4° |
| N2 | C19 | C18 | 130.9° | 136.7° |
| C19 | C18 | C17 | 117.8° | 120.4° |
| C19 | C18 | H6 | 121.1° | 119.8° |
| C18 | C17 | H2 | 118.9° | 118.6° |
| C17 | C18 | H6 | 121.1° | 119.8° |
| H9 | C11 | H10 | 109.5° | 110.0° |
| H11 | C12 | H12 | 109.5° | 110.5° |
| H13 | C10 | H14 | 109.5° | 110.1° |
| H15 | C13 | H16 | 109.5° | 110.7° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H9 | 119.5° | 119.3° |
| C10 | C11 | C12 | H10 | 119.5° | 119.2° |
| C11 | C10 | C9 | H13 | 119.5° | 119.2° |
| C11 | C10 | C9 | H14 | 119.5° | 119.3° |
| C10 | C11 | C12 | C13 | 32.0° | 23.7° |
| C11 | C10 | C9 | C13 | 6.5° | 23.5° |
| C11 | C10 | C9 | C8 | 126.5° | 142.3° |
| C11 | C10 | C9 | N1 | 115.3° | 95.1° |
| C10 | C11 | H9 | H10 | 121.6° | 121.3° |
| C10 | C11 | C12 | H11 | 151.4° | 95.1° |
| C10 | C11 | C12 | H12 | 87.5° | 142.3° |
| C11 | C10 | H13 | H14 | 121.4° | 121.4° |
| C12 | C11 | C10 | C9 | 23.7° | 0.1° |
| C11 | C12 | C13 | H11 | 119.4° | 118.7° |
| C11 | C12 | C13 | H12 | 119.5° | 118.7° |
| C11 | C12 | C13 | C9 | 27.6° | 37.9° |
| C12 | C11 | H9 | H10 | 121.5° | 121.5° |
| C11 | C12 | H11 | H12 | 121.6° | 122.6° |
| C12 | C11 | C10 | H13 | 95.8° | 119.3° |
| C12 | C11 | C10 | H14 | 143.2° | 119.3° |
| C11 | C12 | C13 | H15 | 91.8° | 156.3° |
| C11 | C12 | C13 | H16 | 147.0° | 80.5° |
| C10 | C9 | C13 | C12 | 12.7° | 37.9° |
| C10 | C9 | C13 | C8 | 119.9° | 118.7° |
| C10 | C9 | C13 | N1 | 121.6° | 118.6° |
| C10 | C9 | C8 | N1 | 121.2° | 122.5° |
| C10 | C9 | C8 | N | 61.7° | 180.0° |
| C10 | C9 | N1 | C14 | 59.1° | 58.8° |
| C9 | C10 | C11 | H9 | 95.8° | 119.3° |
| C9 | C10 | C11 | H10 | 143.2° | 119.4° |
| C9 | C10 | H13 | H14 | 121.4° | 121.5° |
| C10 | C9 | C13 | H15 | 106.7° | 156.2° |
| C10 | C9 | C13 | H16 | 132.1° | 80.5° |
| C10 | C9 | C8 | H20 | 177.7° | 60.0° |
| C10 | C9 | C8 | H21 | 58.9° | 60.0° |
| C10 | C9 | N1 | H22 | 120.9° | 121.2° |
| C12 | C13 | C9 | H15 | 119.4° | 118.3° |
| C12 | C13 | C9 | H16 | 119.4° | 118.4° |
| C12 | C13 | C9 | C8 | 107.3° | 156.6° |
| C12 | C13 | C9 | N1 | 134.3° | 80.8° |
| C13 | C12 | C11 | H9 | 87.5° | 95.7° |
| C13 | C12 | C11 | H10 | 151.5° | 142.9° |
| C13 | C12 | H11 | H12 | 121.6° | 122.6° |
| C12 | C13 | H15 | H16 | 121.7° | 123.2° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | C | 179.5° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C13 | C9 | C8 | N1 | 121.7° | 122.6° |
| C13 | C9 | C8 | N | 178.7° | 65.1° |
| C13 | C9 | N1 | C14 | 59.2° | 173.5° |
| C9 | C13 | C12 | H11 | 147.0° | 80.8° |
| C9 | C13 | C12 | H12 | 91.9° | 156.6° |
| C13 | C9 | C10 | H13 | 113.0° | 95.6° |
| C13 | C9 | C10 | H14 | 126.0° | 142.9° |
| C9 | C13 | H15 | H16 | 121.7° | 123.4° |
| C13 | C9 | C8 | H20 | 60.7° | 54.9° |
| C13 | C9 | C8 | H21 | 58.2° | 174.9° |
| C13 | C9 | N1 | H22 | 120.8° | 6.4° |
| C9 | C8 | N | H20 | 120.6° | 120.0° |
| C9 | C8 | N | H21 | 120.6° | 120.0° |
| C9 | C8 | N | C7 | 88.4° | 175.0° |
| C8 | C9 | N1 | C14 | 179.7° | 63.8° |
| C8 | C9 | C10 | H13 | 7.0° | 23.1° |
| C8 | C9 | C10 | H14 | 113.9° | 98.4° |
| C8 | C9 | C13 | H15 | 133.3° | 85.0° |
| C8 | C9 | C13 | H16 | 12.2° | 38.3° |
| C9 | C8 | H20 | H21 | 118.2° | 120.0° |
| C8 | C9 | N1 | H22 | 0.3° | 116.2° |
| C9 | C8 | N | H23 | 91.6° | 4.9° |
| N1 | C9 | C8 | N | 59.5° | 57.5° |
| C9 | N1 | C14 | O1 | 0.7° | 4.8° |
| C9 | N1 | C14 | H22 | 180.0° | 179.9° |
| C9 | N1 | C14 | C15 | 179.2° | 175.2° |
| N1 | C9 | C10 | H13 | 125.1° | 145.7° |
| N1 | C9 | C10 | H14 | 4.2° | 24.2° |
| N1 | C9 | C13 | H15 | 14.9° | 37.6° |
| N1 | C9 | C13 | H16 | 106.3° | 160.9° |
| N1 | C9 | C8 | H20 | 61.1° | 177.5° |
| N1 | C9 | C8 | H21 | 179.9° | 62.5° |
| C4 | C5 | C7 | N | 20.3° | 0.0° |
| C4 | C5 | C7 | C6 | 179.5° | 180.0° |
| C4 | C5 | C7 | O | 159.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.8° |
| C4 | C5 | C6 | H7 | 179.8° | 180.0° |
| C8 | N | C7 | H23 | 180.0° | 179.9° |
| C8 | N | C7 | C5 | 179.6° | 180.0° |
| C8 | N | C7 | O | 0.7° | 0.0° |
| N | C8 | H20 | H21 | 118.2° | 120.1° |
| N | C7 | C5 | O | 179.8° | 180.0° |
| N | C7 | C5 | C6 | 160.2° | 180.0° |
| C7 | N | C8 | H20 | 32.2° | 55.1° |
| C7 | N | C8 | H21 | 151.1° | 65.0° |
| O1 | C14 | N1 | C15 | 180.0° | 180.0° |
| O1 | C14 | C15 | C21 | 11.4° | 0.0° |
| O1 | C14 | C15 | C16 | 170.2° | 179.8° |
| O1 | C14 | N1 | H22 | 179.3° | 175.3° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H7 | 179.7° | 180.0° |
| C2 | C1 | C | H17 | 89.8° | 90.0° |
| C2 | C1 | C | H18 | 150.2° | 150.0° |
| C2 | C1 | C | H19 | 30.2° | 30.0° |
| N1 | C14 | C15 | C21 | 168.6° | 180.0° |
| N1 | C14 | C15 | C16 | 9.8° | 0.3° |
| C7 | C5 | C6 | C1 | 179.7° | 180.0° |
| C7 | C5 | C4 | H3 | 0.5° | 0.1° |
| C7 | C5 | C6 | H7 | 0.3° | 0.0° |
| C5 | C7 | N | H23 | 0.4° | 0.0° |
| C6 | C5 | C7 | O | 19.6° | 0.0° |
| C5 | C6 | C1 | H7 | 180.0° | 180.0° |
| C5 | C6 | C1 | C | 179.4° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C14 | C15 | C21 | C20 | 2.6° | 0.0° |
| C14 | C15 | C21 | C16 | 178.4° | 179.7° |
| C14 | C15 | C21 | C19 | 177.8° | 180.0° |
| C14 | C15 | C16 | C17 | 177.9° | 179.8° |
| C14 | C15 | C16 | H4 | 2.1° | 0.3° |
| C15 | C14 | N1 | H22 | 0.7° | 4.7° |
| O | C7 | N | H23 | 179.3° | 180.0° |
| O2 | C20 | C21 | H8 | 180.0° | 179.9° |
| O2 | C20 | C21 | C15 | 179.8° | 180.0° |
| O2 | C20 | C21 | C19 | 0.1° | 0.0° |
| C20 | O2 | N2 | C19 | 0.1° | 0.0° |
| C20 | C21 | C15 | C19 | 179.6° | 180.0° |
| C20 | C21 | C15 | C16 | 179.0° | 179.7° |
| C21 | C20 | O2 | N2 | 0.0° | 0.0° |
| C20 | C21 | C19 | N2 | 0.2° | 0.0° |
| C20 | C21 | C19 | C18 | 179.4° | 179.5° |
| C6 | C1 | C2 | H5 | 179.8° | 180.0° |
| C6 | C1 | C | H17 | 89.8° | 90.0° |
| C6 | C1 | C | H18 | 30.2° | 30.0° |
| C6 | C1 | C | H19 | 150.2° | 150.0° |
| C | C1 | C2 | H5 | 0.5° | 0.0° |
| C | C1 | C6 | H7 | 0.6° | 0.1° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.1° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C21 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C21 | C19 | N2 | 179.9° | 180.0° |
| C15 | C21 | C19 | C18 | 0.3° | 0.5° |
| C21 | C15 | C16 | H4 | 179.5° | 180.0° |
| C15 | C21 | C20 | H8 | 0.3° | 0.1° |
| C16 | C15 | C21 | C19 | 0.6° | 0.3° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H2 | 179.9° | 179.8° |
| O2 | N2 | C19 | C21 | 0.2° | 0.0° |
| O2 | N2 | C19 | C18 | 179.4° | 179.4° |
| N2 | O2 | C20 | H8 | 180.0° | 179.9° |
| C21 | C19 | N2 | C18 | 179.5° | 179.4° |
| C21 | C19 | C18 | C17 | 0.2° | 0.5° |
| C21 | C19 | C18 | H6 | 179.8° | 179.5° |
| C19 | C21 | C20 | H8 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | H2 | 180.0° | 179.7° |
| C16 | C17 | C18 | H6 | 179.6° | 179.7° |
| N2 | C19 | C18 | C17 | 179.3° | 179.8° |
| N2 | C19 | C18 | H6 | 0.7° | 0.1° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 179.6° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| H1 | C3 | C4 | H3 | 0.1° | 0.3° |
| H1 | C3 | C2 | H5 | 0.0° | 0.3° |
| H2 | C17 | C16 | H4 | 0.1° | 0.3° |
| H2 | C17 | C18 | H6 | 0.4° | 0.0° |
| H9 | C11 | C12 | H11 | 31.9° | 145.6° |
| H9 | C11 | C12 | H12 | 153.0° | 23.0° |
| H9 | C11 | C10 | H13 | 144.7° | 0.1° |
| H9 | C11 | C10 | H14 | 23.7° | 121.4° |
| H10 | C11 | C12 | H11 | 89.1° | 24.2° |
| H10 | C11 | C12 | H12 | 32.0° | 98.4° |
| H10 | C11 | C10 | H13 | 23.6° | 121.4° |
| H10 | C11 | C10 | H14 | 97.3° | 0.0° |
| H11 | C12 | C13 | H15 | 27.6° | 37.6° |
| H11 | C12 | C13 | H16 | 93.5° | 160.8° |
| H12 | C12 | C13 | H15 | 148.7° | 85.1° |
| H12 | C12 | C13 | H16 | 27.6° | 38.1° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
| H20 | C8 | N | H23 | 147.8° | 124.9° |
| H21 | C8 | N | H23 | 28.9° | 115.0° |
