7IK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.46Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| N15 | C16 | sing | 1.35Å | 1.35Å | |
| C18 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N11 | sing | 1.46Å | 1.46Å | |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| C16 | C10 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | N12 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N12 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N7 | sing | 1.40Å | 1.40Å | |
| N7 | C6 | sing | 1.47Å | 1.47Å | |
| N7 | C2 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C20 | 109.3° | 109.5° |
| C19 | C18 | C13 | 110.0° | 109.5° |
| C19 | C18 | H14 | 109.2° | 109.4° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| N15 | C14 | C13 | 115.7° | 112.7° |
| C14 | N15 | C16 | 123.9° | 122.0° |
| N15 | C14 | H1 | 107.9° | 108.8° |
| N15 | C14 | H2 | 107.9° | 108.8° |
| C14 | N15 | H22 | 118.0° | 119.0° |
| C14 | C13 | C18 | 111.9° | 109.5° |
| C14 | C13 | N11 | 110.7° | 109.3° |
| C13 | C14 | H1 | 107.9° | 108.9° |
| C13 | C14 | H2 | 107.9° | 108.9° |
| C14 | C13 | H8 | 108.4° | 109.5° |
| C20 | C18 | C13 | 110.1° | 109.5° |
| C20 | C18 | H14 | 109.1° | 109.5° |
| C18 | C20 | H19 | 109.5° | 109.5° |
| C18 | C20 | H20 | 109.4° | 109.5° |
| C18 | C20 | H21 | 109.4° | 109.4° |
| N15 | C16 | O17 | 121.0° | 121.9° |
| N15 | C16 | C10 | 116.4° | 116.3° |
| C16 | N15 | H22 | 118.0° | 119.1° |
| C18 | C13 | N11 | 108.2° | 109.5° |
| C18 | C13 | H8 | 108.3° | 109.5° |
| C13 | C18 | H14 | 109.1° | 109.5° |
| C13 | N11 | C10 | 123.5° | 121.6° |
| C13 | N11 | N12 | 128.4° | 130.7° |
| N11 | C13 | H8 | 109.3° | 109.5° |
| O17 | C16 | C10 | 122.6° | 121.8° |
| C16 | C10 | N11 | 120.7° | 120.8° |
| C16 | C10 | C9 | 132.0° | 131.6° |
| C10 | N11 | N12 | 108.0° | 107.7° |
| N11 | C10 | C9 | 107.3° | 107.6° |
| N11 | N12 | C8 | 108.7° | 108.7° |
| C10 | C9 | C8 | 107.2° | 107.3° |
| C10 | C9 | H7 | 126.4° | 126.3° |
| N12 | C8 | C9 | 108.8° | 108.7° |
| N12 | C8 | N7 | 123.2° | 125.7° |
| C9 | C8 | N7 | 128.0° | 125.6° |
| C8 | C9 | H7 | 126.4° | 126.4° |
| C8 | N7 | C6 | 112.2° | 111.0° |
| C8 | N7 | C2 | 115.4° | 111.0° |
| C6 | N7 | C2 | 113.9° | 110.7° |
| N7 | C6 | C5 | 109.7° | 109.3° |
| N7 | C6 | H5 | 109.4° | 109.5° |
| N7 | C6 | H6 | 109.4° | 109.5° |
| N7 | C2 | C1 | 110.4° | 109.5° |
| N7 | C2 | C3 | 107.6° | 109.2° |
| N7 | C2 | H18 | 110.1° | 109.5° |
| C6 | C5 | O4 | 108.8° | 109.2° |
| C6 | C5 | H3 | 109.6° | 109.5° |
| C6 | C5 | H4 | 109.6° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.2° | 109.5° |
| C2 | C3 | O4 | 109.9° | 109.3° |
| C2 | C3 | H9 | 109.4° | 109.5° |
| C2 | C3 | H10 | 109.3° | 109.5° |
| C3 | C2 | H18 | 109.2° | 109.5° |
| C5 | O4 | C3 | 113.8° | 113.8° |
| O4 | C5 | H3 | 109.7° | 109.5° |
| O4 | C5 | H4 | 109.6° | 109.5° |
| O4 | C3 | H9 | 109.4° | 109.5° |
| O4 | C3 | H10 | 109.4° | 109.5° |
| H1 | C14 | H2 | 109.5° | 108.8° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.4° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C13 | C14 | 72.1° | 180.0° |
| C19 | C18 | C20 | C13 | 120.9° | 120.0° |
| C19 | C18 | C20 | H14 | 119.4° | 120.0° |
| C19 | C18 | C13 | H14 | 119.7° | 119.9° |
| C19 | C18 | C13 | N11 | 165.6° | 60.2° |
| C19 | C18 | C13 | H8 | 47.3° | 59.9° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C19 | C18 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C20 | H20 | 60.0° | 60.0° |
| C19 | C18 | C20 | H21 | 60.0° | 60.0° |
| N15 | C14 | C13 | H1 | 120.9° | 120.8° |
| N15 | C14 | C13 | H2 | 120.9° | 120.8° |
| C14 | N15 | C16 | H22 | 180.0° | 180.0° |
| N15 | C14 | C13 | C18 | 86.8° | 73.1° |
| N15 | C14 | C13 | N11 | 34.0° | 46.9° |
| C14 | N15 | C16 | O17 | 179.8° | 172.6° |
| C14 | N15 | C16 | C10 | 0.0° | 7.4° |
| N15 | C14 | H1 | H2 | 117.2° | 118.4° |
| N15 | C14 | C13 | H8 | 153.8° | 166.8° |
| C14 | C13 | C18 | C20 | 48.5° | 59.9° |
| C13 | C14 | N15 | C16 | 24.1° | 38.3° |
| C14 | C13 | C18 | N11 | 122.3° | 119.8° |
| C14 | C13 | C18 | H8 | 119.4° | 120.1° |
| C14 | C13 | N11 | H8 | 119.3° | 120.0° |
| C14 | C13 | N11 | C10 | 24.0° | 29.7° |
| C14 | C13 | N11 | N12 | 156.7° | 150.3° |
| C13 | C14 | H1 | H2 | 117.2° | 118.5° |
| C14 | C13 | C18 | H14 | 168.2° | 60.1° |
| C13 | C14 | N15 | H22 | 156.0° | 141.6° |
| C20 | C18 | C13 | H14 | 119.7° | 120.0° |
| C20 | C18 | C13 | N11 | 73.8° | 179.8° |
| C20 | C18 | C13 | H8 | 167.8° | 60.1° |
| C20 | C18 | C19 | H15 | 180.0° | 60.0° |
| C20 | C18 | C19 | H16 | 60.0° | 180.0° |
| C20 | C18 | C19 | H17 | 60.0° | 60.0° |
| C18 | C20 | H19 | H20 | 120.0° | 120.0° |
| C18 | C20 | H19 | H21 | 120.0° | 119.9° |
| C18 | C20 | H20 | H21 | 120.0° | 120.0° |
| N15 | C16 | O17 | C10 | 179.7° | 179.9° |
| N15 | C16 | C10 | N11 | 12.5° | 13.3° |
| N15 | C16 | C10 | C9 | 166.4° | 166.7° |
| C16 | N15 | C14 | H1 | 96.9° | 159.2° |
| C16 | N15 | C14 | H2 | 145.0° | 82.5° |
| C18 | C13 | N11 | H8 | 117.7° | 120.1° |
| C18 | C13 | N11 | C10 | 99.0° | 90.2° |
| C18 | C13 | N11 | N12 | 80.3° | 89.8° |
| C18 | C13 | C14 | H1 | 152.2° | 47.7° |
| C18 | C13 | C14 | H2 | 34.0° | 166.1° |
| C13 | C18 | C19 | H15 | 59.0° | 180.0° |
| C13 | C18 | C19 | H16 | 60.9° | 60.0° |
| C13 | C18 | C19 | H17 | 179.0° | 60.1° |
| C13 | C18 | C20 | H19 | 59.1° | 60.0° |
| C13 | C18 | C20 | H20 | 179.1° | 180.0° |
| C13 | C18 | C20 | H21 | 60.9° | 60.0° |
| C13 | N11 | C10 | C16 | 1.1° | 0.1° |
| C13 | N11 | C10 | N12 | 179.4° | 180.0° |
| C13 | N11 | C10 | C9 | 179.8° | 179.9° |
| C13 | N11 | N12 | C8 | 179.5° | 179.9° |
| N11 | C13 | C14 | H1 | 87.0° | 167.7° |
| N11 | C13 | C14 | H2 | 154.9° | 73.9° |
| N11 | C13 | C18 | H14 | 45.9° | 59.7° |
| O17 | C16 | C10 | N11 | 167.8° | 166.7° |
| O17 | C16 | C10 | C9 | 13.3° | 13.3° |
| O17 | C16 | N15 | H22 | 0.2° | 7.5° |
| C16 | C10 | N11 | C9 | 179.2° | 180.0° |
| C16 | C10 | N11 | N12 | 179.5° | 179.9° |
| C16 | C10 | C9 | C8 | 179.5° | 180.0° |
| C16 | C10 | C9 | H7 | 0.6° | 0.1° |
| C10 | C16 | N15 | H22 | 180.0° | 172.6° |
| C10 | N11 | N12 | C8 | 0.1° | 0.1° |
| N11 | C10 | C9 | C8 | 0.4° | 0.0° |
| N11 | C10 | C9 | H7 | 179.6° | 179.9° |
| C10 | N11 | C13 | H8 | 143.3° | 149.7° |
| N12 | N11 | C10 | C9 | 0.3° | 0.1° |
| N11 | N12 | C8 | C9 | 0.2° | 0.1° |
| N11 | N12 | C8 | N7 | 179.4° | 179.9° |
| N12 | N11 | C13 | H8 | 37.4° | 30.3° |
| C10 | C9 | C8 | N12 | 0.4° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | N7 | 179.5° | 180.0° |
| N12 | C8 | C9 | N7 | 179.1° | 180.0° |
| N12 | C8 | N7 | C6 | 19.7° | 123.9° |
| N12 | C8 | N7 | C2 | 152.5° | 0.3° |
| N12 | C8 | C9 | H7 | 179.6° | 180.0° |
| C9 | C8 | N7 | C6 | 161.3° | 56.0° |
| C9 | C8 | N7 | C2 | 28.5° | 179.7° |
| C8 | N7 | C6 | C2 | 133.5° | 123.8° |
| C8 | N7 | C6 | C5 | 170.5° | 177.6° |
| C8 | N7 | C2 | C1 | 67.6° | 62.5° |
| C8 | N7 | C2 | C3 | 172.0° | 177.6° |
| C8 | N7 | C6 | H5 | 50.4° | 62.5° |
| C8 | N7 | C6 | H6 | 69.5° | 57.6° |
| N7 | C8 | C9 | H7 | 0.5° | 0.0° |
| C8 | N7 | C2 | H18 | 53.1° | 57.7° |
| N7 | C6 | C5 | H5 | 120.1° | 119.9° |
| N7 | C6 | C5 | H6 | 120.0° | 120.0° |
| C6 | N7 | C2 | C1 | 64.4° | 61.3° |
| C6 | N7 | C2 | C3 | 56.0° | 58.6° |
| N7 | C6 | C5 | O4 | 54.2° | 56.9° |
| N7 | C6 | C5 | H3 | 65.8° | 63.1° |
| N7 | C6 | C5 | H4 | 174.0° | 176.8° |
| N7 | C6 | H5 | H6 | 119.9° | 120.1° |
| C6 | N7 | C2 | H18 | 175.0° | 178.5° |
| C2 | N7 | C6 | C5 | 56.0° | 58.6° |
| N7 | C2 | C1 | C3 | 118.8° | 119.8° |
| N7 | C2 | C1 | H18 | 121.2° | 120.1° |
| N7 | C2 | C3 | H18 | 119.5° | 119.9° |
| N7 | C2 | C3 | O4 | 56.1° | 56.8° |
| C2 | N7 | C6 | H5 | 176.1° | 61.3° |
| C2 | N7 | C6 | H6 | 64.0° | 178.6° |
| N7 | C2 | C3 | H9 | 176.1° | 176.8° |
| N7 | C2 | C3 | H10 | 64.0° | 63.1° |
| N7 | C2 | C1 | H11 | 180.0° | 59.8° |
| N7 | C2 | C1 | H12 | 60.0° | 60.2° |
| N7 | C2 | C1 | H13 | 60.0° | 179.8° |
| C6 | C5 | O4 | H3 | 119.9° | 120.0° |
| C6 | C5 | O4 | H4 | 119.9° | 119.9° |
| C6 | C5 | O4 | C3 | 59.1° | 58.7° |
| C6 | C5 | H3 | H4 | 120.3° | 120.1° |
| C5 | C6 | H5 | H6 | 119.9° | 120.1° |
| C1 | C2 | C3 | H18 | 119.9° | 120.1° |
| C1 | C2 | C3 | O4 | 64.5° | 63.1° |
| C1 | C2 | C3 | H9 | 55.6° | 56.9° |
| C1 | C2 | C3 | H10 | 175.5° | 177.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | O4 | C5 | 60.9° | 58.7° |
| C2 | C3 | O4 | H9 | 120.1° | 119.9° |
| C2 | C3 | O4 | H10 | 120.1° | 119.9° |
| C2 | C3 | H9 | H10 | 119.8° | 120.1° |
| C3 | C2 | C1 | H11 | 61.2° | 60.0° |
| C3 | C2 | C1 | H12 | 58.8° | 180.0° |
| C3 | C2 | C1 | H13 | 178.8° | 60.0° |
| O4 | C5 | H3 | H4 | 120.3° | 120.1° |
| O4 | C5 | C6 | H5 | 174.2° | 63.1° |
| O4 | C5 | C6 | H6 | 65.9° | 176.8° |
| C5 | O4 | C3 | H9 | 179.0° | 178.6° |
| C5 | O4 | C3 | H10 | 59.1° | 61.3° |
| C3 | O4 | C5 | H3 | 60.8° | 61.3° |
| C3 | O4 | C5 | H4 | 178.9° | 178.6° |
| O4 | C3 | H9 | H10 | 119.8° | 120.1° |
| O4 | C3 | C2 | H18 | 175.6° | 176.8° |
| H1 | C14 | C13 | H8 | 32.9° | 72.4° |
| H1 | C14 | N15 | H22 | 83.1° | 20.8° |
| H2 | C14 | C13 | H8 | 85.3° | 46.0° |
| H2 | C14 | N15 | H22 | 35.1° | 97.5° |
| H3 | C5 | C6 | H5 | 54.3° | 177.0° |
| H3 | C5 | C6 | H6 | 174.2° | 56.8° |
| H4 | C5 | C6 | H5 | 65.9° | 56.9° |
| H4 | C5 | C6 | H6 | 54.0° | 63.3° |
| H8 | C13 | C18 | H14 | 72.5° | 179.8° |
| H9 | C3 | C2 | H18 | 64.3° | 63.3° |
| H10 | C3 | C2 | H18 | 55.5° | 56.8° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H18 | 58.7° | 179.9° |
| H12 | C1 | C2 | H18 | 178.8° | 59.9° |
| H13 | C1 | C2 | H18 | 61.3° | 60.1° |
| H14 | C18 | C19 | H15 | 60.6° | 60.0° |
| H14 | C18 | C19 | H16 | 179.4° | 60.0° |
| H14 | C18 | C19 | H17 | 59.3° | 180.0° |
| H14 | C18 | C20 | H19 | 60.6° | 60.1° |
| H14 | C18 | C20 | H20 | 59.4° | 60.0° |
| H14 | C18 | C20 | H21 | 179.4° | 180.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
