7JT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.55Å | 1.32Å | |
| C20 | C19 | sing | 1.55Å | 1.34Å | |
| C21 | C18 | sing | 1.54Å | 1.34Å | |
| C19 | C17 | sing | 1.54Å | 1.33Å | |
| C18 | C17 | sing | 1.54Å | 1.32Å | |
| C17 | C7 | sing | 1.53Å | 1.35Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C12 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| N14 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| N14 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N15 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | O13 | sing | 1.34Å | 1.33Å | Aromatic |
| N15 | O13 | sing | 1.21Å | 1.33Å | Aromatic |
| O2 | N1 | sing | 1.42Å | 1.43Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | C5 | sing | 1.51Å | 1.56Å | |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 0.00Å | |
| C2 | H20 | sing | 1.09Å | 0.00Å | |
| C2 | C14 | sing | 1.51Å | 0.00Å | |
| C14 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 0.00Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 0.00Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 0.00Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | H21 | sing | 1.08Å | 0.00Å | |
| C10 | H27 | sing | 1.08Å | 0.00Å | |
| C11 | H30 | sing | 1.08Å | 0.00Å | |
| C8 | O1 | sing | 1.37Å | 0.00Å | |
| C9 | O3 | sing | 1.36Å | 0.00Å | |
| O1 | C15 | sing | 1.44Å | 0.00Å | |
| O3 | C15 | sing | 1.44Å | 0.00Å | |
| C15 | H22 | sing | 1.09Å | 0.00Å | |
| C15 | H23 | sing | 1.09Å | 0.00Å | |
| C16 | C2 | sing | 1.51Å | 14.60Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 108.1° | 102.8° |
| C20 | C21 | C18 | 108.7° | 104.2° |
| C21 | C20 | H12 | 109.8° | 110.8° |
| C20 | C21 | H13 | 109.7° | 110.5° |
| C21 | C20 | H15 | 109.8° | 110.7° |
| C20 | C21 | H16 | 109.7° | 110.5° |
| C20 | C19 | C17 | 107.0° | 104.2° |
| C20 | C19 | H10 | 110.1° | 110.5° |
| C20 | C19 | H11 | 110.1° | 110.6° |
| C19 | C20 | H12 | 109.8° | 110.8° |
| C19 | C20 | H15 | 109.8° | 110.7° |
| C21 | C18 | C17 | 107.1° | 106.6° |
| C21 | C18 | H9 | 110.1° | 110.1° |
| C18 | C21 | H13 | 109.7° | 110.5° |
| C21 | C18 | H14 | 110.1° | 110.1° |
| C18 | C21 | H16 | 109.7° | 110.5° |
| C19 | C17 | C18 | 109.1° | 106.6° |
| C19 | C17 | C7 | 123.8° | 110.1° |
| C17 | C19 | H10 | 110.1° | 110.4° |
| C17 | C19 | H11 | 110.1° | 110.5° |
| C19 | C17 | H8 | 90.9° | 110.0° |
| C18 | C17 | C7 | 127.0° | 110.0° |
| C17 | C18 | H9 | 110.1° | 110.0° |
| C18 | C17 | H8 | 91.0° | 110.0° |
| C17 | C18 | H14 | 110.1° | 110.0° |
| C17 | C7 | C6 | 117.1° | 109.5° |
| C17 | C7 | H6 | 107.5° | 109.5° |
| C17 | C7 | H7 | 107.6° | 109.5° |
| C7 | C17 | H8 | 90.9° | 110.0° |
| C7 | C6 | C12 | 103.3° | 109.4° |
| C7 | C6 | C5 | 112.2° | 109.5° |
| C7 | C6 | H5 | 113.8° | 109.5° |
| C6 | C7 | H6 | 107.5° | 109.4° |
| C6 | C7 | H7 | 107.5° | 109.5° |
| C12 | C6 | C5 | 97.2° | 109.5° |
| C6 | C12 | N14 | 118.4° | 126.6° |
| C6 | C12 | O13 | 127.9° | 126.6° |
| C12 | C6 | H5 | 115.0° | 109.5° |
| C6 | C5 | C3 | 109.9° | 109.5° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.4° | 109.5° |
| C5 | C6 | H5 | 113.8° | 109.5° |
| C16 | N14 | C12 | 107.0° | 105.6° |
| N14 | C16 | N15 | 108.7° | 107.5° |
| N14 | C16 | C2 | 48.5° | 126.3° |
| N14 | C12 | O13 | 109.1° | 106.9° |
| C16 | N15 | O13 | 108.0° | 110.2° |
| N15 | C16 | C2 | 113.1° | 126.2° |
| C12 | O13 | N15 | 107.2° | 109.8° |
| O2 | N1 | C3 | 116.6° | 120.0° |
| O2 | N1 | H1 | 121.7° | 120.0° |
| N1 | O2 | H2 | 109.5° | 114.0° |
| N1 | C3 | C5 | 116.9° | 120.1° |
| N1 | C3 | O4 | 122.2° | 120.0° |
| C3 | N1 | H1 | 121.7° | 120.0° |
| C5 | C3 | O4 | 120.9° | 120.0° |
| C3 | C5 | H3 | 109.4° | 109.4° |
| C3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C18 | H14 | 109.4° | 110.0° |
| H10 | C19 | H11 | 109.5° | 110.4° |
| H12 | C20 | H15 | 109.5° | 110.8° |
| H13 | C21 | H16 | 109.4° | 110.5° |
| H19 | C2 | H20 | 90.0° | 109.5° |
| H19 | C2 | C14 | 90.0° | 109.4° |
| H19 | C2 | C16 | 90.0° | 109.5° |
| H20 | C2 | C14 | 90.0° | 109.5° |
| H20 | C2 | C16 | 90.0° | 109.5° |
| C2 | C14 | C4 | 90.0° | 119.9° |
| C2 | C14 | C11 | 90.0° | 120.0° |
| C14 | C2 | C16 | 90.0° | 109.5° |
| C14 | C4 | C8 | 90.0° | 120.0° |
| C4 | C14 | C11 | 90.0° | 120.1° |
| C14 | C4 | H21 | 90.0° | 120.0° |
| C4 | C8 | C9 | 90.0° | 119.8° |
| C8 | C4 | H21 | 90.0° | 120.0° |
| C4 | C8 | O1 | 90.0° | 131.5° |
| C8 | C9 | C10 | 90.0° | 119.8° |
| C9 | C8 | O1 | 90.0° | 108.6° |
| C8 | C9 | O3 | 90.0° | 108.6° |
| C9 | C10 | C11 | 90.0° | 120.0° |
| C9 | C10 | H27 | 90.0° | 120.0° |
| C10 | C9 | O3 | 90.0° | 131.6° |
| C10 | C11 | C14 | 90.0° | 120.1° |
| C11 | C10 | H27 | 90.0° | 119.9° |
| C10 | C11 | H30 | 90.0° | 119.9° |
| C14 | C11 | H30 | 90.0° | 119.9° |
| C8 | O1 | C15 | 90.0° | 105.5° |
| C9 | O3 | C15 | 90.0° | 105.5° |
| O1 | C15 | O3 | 90.0° | 103.7° |
| O1 | C15 | H22 | 90.0° | 110.6° |
| O1 | C15 | H23 | 90.0° | 110.6° |
| O3 | C15 | H22 | 90.0° | 110.6° |
| O3 | C15 | H23 | 90.0° | 110.6° |
| H22 | C15 | H23 | 90.0° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H12 | 119.8° | 118.4° |
| C21 | C20 | C19 | H15 | 119.8° | 118.3° |
| C20 | C21 | C18 | H13 | 119.9° | 118.7° |
| C20 | C21 | C18 | H16 | 119.9° | 118.7° |
| C21 | C20 | C19 | C17 | 0.9° | 37.8° |
| C20 | C21 | C18 | C17 | 0.6° | 23.6° |
| C20 | C21 | C18 | H9 | 119.0° | 95.6° |
| C21 | C20 | C19 | H10 | 120.5° | 80.8° |
| C21 | C20 | C19 | H11 | 118.7° | 156.6° |
| C21 | C20 | H12 | H15 | 120.6° | 123.4° |
| C20 | C21 | H13 | H16 | 120.3° | 122.6° |
| C20 | C21 | C18 | H14 | 120.2° | 142.9° |
| C19 | C20 | C21 | C18 | 0.2° | 37.9° |
| C20 | C19 | C17 | H10 | 119.6° | 118.6° |
| C20 | C19 | C17 | H11 | 119.6° | 118.9° |
| C20 | C19 | C17 | C18 | 1.3° | 23.5° |
| C20 | C19 | C17 | C7 | 178.2° | 142.9° |
| C20 | C19 | H10 | H11 | 121.1° | 122.7° |
| C19 | C20 | H12 | H15 | 120.6° | 123.3° |
| C19 | C20 | C21 | H13 | 119.7° | 156.6° |
| C20 | C19 | C17 | H8 | 90.1° | 95.8° |
| C19 | C20 | C21 | H16 | 120.1° | 80.8° |
| C21 | C18 | C17 | C19 | 1.2° | 0.1° |
| C21 | C18 | C17 | H9 | 119.7° | 119.3° |
| C21 | C18 | C17 | H14 | 119.6° | 119.4° |
| C21 | C18 | C17 | C7 | 178.0° | 119.3° |
| C21 | C18 | H9 | H14 | 121.1° | 121.5° |
| C18 | C21 | C20 | H12 | 119.6° | 156.3° |
| C18 | C21 | H13 | H16 | 120.3° | 122.6° |
| C21 | C18 | C17 | H8 | 90.2° | 119.3° |
| C18 | C21 | C20 | H15 | 120.0° | 80.3° |
| C19 | C17 | C18 | C7 | 176.8° | 119.3° |
| C19 | C17 | C18 | H8 | 91.3° | 119.3° |
| C19 | C17 | C7 | H8 | 91.7° | 121.4° |
| C19 | C17 | C7 | C6 | 173.9° | 67.1° |
| C19 | C17 | C7 | H6 | 52.8° | 172.9° |
| C19 | C17 | C7 | H7 | 65.1° | 52.9° |
| C19 | C17 | C18 | H9 | 118.5° | 119.2° |
| C17 | C19 | H10 | H11 | 121.1° | 122.5° |
| C17 | C19 | C20 | H12 | 118.9° | 156.2° |
| C19 | C17 | C18 | H14 | 120.8° | 119.4° |
| C17 | C19 | C20 | H15 | 120.7° | 80.4° |
| C18 | C17 | C7 | H8 | 91.9° | 121.4° |
| C18 | C17 | C7 | C6 | 9.8° | 175.7° |
| C18 | C17 | C7 | H6 | 130.9° | 55.7° |
| C18 | C17 | C7 | H7 | 111.3° | 64.3° |
| C17 | C18 | H9 | H14 | 121.1° | 121.3° |
| C18 | C17 | C19 | H10 | 120.9° | 95.1° |
| C18 | C17 | C19 | H11 | 118.3° | 142.4° |
| C17 | C18 | C21 | H13 | 120.5° | 142.3° |
| C17 | C18 | C21 | H16 | 119.3° | 95.1° |
| C17 | C7 | C6 | H6 | 121.1° | 120.0° |
| C17 | C7 | C6 | H7 | 121.1° | 120.0° |
| C17 | C7 | C6 | C12 | 91.6° | 65.0° |
| C17 | C7 | C6 | C5 | 164.7° | 175.0° |
| C17 | C7 | C6 | H5 | 33.7° | 55.0° |
| C17 | C7 | H6 | H7 | 116.6° | 120.0° |
| C7 | C17 | C18 | H9 | 58.3° | 121.4° |
| C7 | C17 | C19 | H10 | 62.2° | 24.2° |
| C7 | C17 | C19 | H11 | 58.6° | 98.3° |
| C7 | C17 | C18 | H14 | 62.4° | 0.1° |
| C7 | C6 | C12 | C5 | 114.9° | 120.0° |
| C7 | C6 | C12 | H5 | 124.6° | 120.0° |
| C7 | C6 | C5 | H5 | 131.0° | 120.0° |
| C7 | C6 | C12 | N14 | 108.4° | 120.3° |
| C7 | C6 | C12 | O13 | 44.7° | 60.0° |
| C7 | C6 | C5 | C3 | 67.0° | 65.0° |
| C7 | C6 | C5 | H3 | 172.9° | 55.0° |
| C7 | C6 | C5 | H4 | 53.0° | 175.0° |
| C6 | C7 | H6 | H7 | 116.5° | 120.0° |
| C6 | C7 | C17 | H8 | 82.1° | 54.3° |
| C12 | C6 | C5 | H5 | 121.4° | 120.0° |
| C6 | C12 | N14 | C16 | 159.0° | 180.0° |
| C6 | C12 | N14 | O13 | 157.8° | 179.7° |
| C6 | C12 | O13 | N15 | 156.3° | 180.0° |
| C12 | C6 | C5 | C3 | 174.6° | 175.0° |
| C12 | C6 | C5 | H3 | 65.4° | 65.0° |
| C12 | C6 | C5 | H4 | 54.5° | 55.0° |
| C12 | C6 | C7 | H6 | 29.5° | 175.0° |
| C12 | C6 | C7 | H7 | 147.3° | 55.0° |
| C5 | C6 | C12 | N14 | 136.7° | 119.7° |
| C5 | C6 | C12 | O13 | 70.2° | 60.0° |
| C6 | C5 | C3 | N1 | 93.1° | 180.0° |
| C6 | C5 | C3 | H3 | 120.0° | 120.0° |
| C6 | C5 | C3 | H4 | 120.1° | 120.1° |
| C6 | C5 | C3 | O4 | 85.7° | 0.0° |
| C6 | C5 | H3 | H4 | 119.8° | 120.0° |
| C5 | C6 | C7 | H6 | 74.2° | 55.0° |
| C5 | C6 | C7 | H7 | 43.6° | 65.0° |
| N14 | C16 | N15 | C2 | 52.0° | 179.8° |
| C16 | N14 | C12 | O13 | 1.1° | 0.2° |
| N14 | C16 | N15 | O13 | 0.1° | 0.0° |
| N14 | C16 | C2 | H19 | 90.0° | 150.0° |
| N14 | C16 | C2 | H20 | 90.0° | 30.0° |
| N14 | C16 | C2 | C14 | 90.0° | 90.1° |
| C12 | N14 | C16 | N15 | 0.7° | 0.2° |
| N14 | C12 | O13 | N15 | 1.2° | 0.2° |
| N14 | C12 | C6 | H5 | 16.2° | 0.3° |
| C12 | N14 | C16 | C2 | 105.4° | 180.0° |
| C16 | N15 | O13 | C12 | 0.8° | 0.1° |
| N15 | C16 | C2 | H19 | 90.0° | 29.8° |
| N15 | C16 | C2 | H20 | 90.0° | 149.8° |
| N15 | C16 | C2 | C14 | 90.0° | 90.2° |
| O13 | C12 | C6 | H5 | 169.3° | 180.0° |
| O13 | N15 | C16 | C2 | 51.9° | 179.8° |
| O2 | N1 | C3 | H1 | 180.0° | 179.8° |
| O2 | N1 | C3 | C5 | 178.4° | 179.8° |
| O2 | N1 | C3 | O4 | 0.5° | 0.3° |
| N1 | C3 | C5 | O4 | 178.9° | 180.0° |
| C3 | N1 | O2 | H2 | 0.2° | 180.0° |
| N1 | C3 | C5 | H3 | 146.8° | 60.0° |
| N1 | C3 | C5 | H4 | 26.9° | 59.9° |
| C5 | C3 | N1 | H1 | 1.6° | 0.0° |
| C3 | C5 | H3 | H4 | 119.8° | 120.0° |
| C3 | C5 | C6 | H5 | 64.0° | 55.0° |
| O4 | C3 | N1 | H1 | 179.5° | 180.0° |
| O4 | C3 | C5 | H3 | 34.3° | 120.0° |
| O4 | C3 | C5 | H4 | 154.2° | 120.0° |
| H1 | N1 | O2 | H2 | 179.8° | 0.3° |
| H3 | C5 | C6 | H5 | 56.0° | 175.0° |
| H4 | C5 | C6 | H5 | 175.9° | 65.0° |
| H5 | C6 | C7 | H6 | 154.8° | 65.0° |
| H5 | C6 | C7 | H7 | 87.4° | 175.0° |
| H6 | C7 | C17 | H8 | 39.0° | 65.7° |
| H7 | C7 | C17 | H8 | 156.8° | 174.3° |
| H9 | C18 | C21 | H13 | 0.9° | 23.1° |
| H9 | C18 | C17 | H8 | 150.2° | 0.0° |
| H9 | C18 | C21 | H16 | 121.1° | 145.7° |
| H10 | C19 | C20 | H12 | 0.8° | 37.6° |
| H10 | C19 | C17 | H8 | 29.5° | 145.6° |
| H10 | C19 | C20 | H15 | 119.7° | 161.0° |
| H11 | C19 | C20 | H12 | 121.5° | 85.0° |
| H11 | C19 | C17 | H8 | 150.3° | 23.1° |
| H11 | C19 | C20 | H15 | 1.1° | 38.4° |
| H12 | C20 | C21 | H13 | 120.5° | 85.0° |
| H12 | C20 | C21 | H16 | 0.3° | 37.6° |
| H13 | C21 | C18 | H14 | 119.9° | 98.4° |
| H13 | C21 | C20 | H15 | 0.1° | 38.4° |
| H8 | C17 | C18 | H14 | 29.5° | 121.3° |
| H14 | C18 | C21 | H16 | 0.3° | 24.2° |
| H15 | C20 | C21 | H16 | 120.1° | 161.0° |
| H19 | C2 | H20 | C14 | 90.0° | 119.9° |
| H19 | C2 | H20 | C16 | 90.0° | 120.0° |
| H19 | C2 | C14 | C16 | 90.0° | 120.0° |
| H19 | C2 | C14 | C4 | 90.0° | 149.5° |
| H19 | C2 | C14 | C11 | 90.0° | 30.0° |
| H20 | C2 | C14 | C16 | 90.0° | 120.0° |
| H20 | C2 | C14 | C4 | 90.0° | 29.5° |
| H20 | C2 | C14 | C11 | 90.0° | 150.0° |
| C2 | C14 | C4 | C11 | 90.0° | 179.5° |
| C2 | C14 | C4 | C8 | 90.0° | 180.0° |
| C2 | C14 | C11 | C10 | 90.0° | 180.0° |
| C2 | C14 | C4 | H21 | 90.0° | 0.2° |
| C2 | C14 | C11 | H30 | 90.0° | 0.2° |
| C14 | C4 | C8 | H21 | 90.0° | 179.8° |
| C14 | C4 | C8 | C9 | 90.0° | 0.2° |
| C4 | C14 | C11 | C10 | 90.0° | 0.5° |
| C4 | C14 | C11 | H30 | 90.0° | 179.7° |
| C14 | C4 | C8 | O1 | 90.0° | 179.8° |
| C4 | C14 | C2 | C16 | 90.0° | 90.5° |
| C4 | C8 | C9 | O1 | 90.0° | 180.0° |
| C4 | C8 | C9 | C10 | 90.0° | 0.0° |
| C8 | C4 | C14 | C11 | 90.0° | 0.5° |
| C4 | C8 | C9 | O3 | 90.0° | 180.0° |
| C4 | C8 | O1 | C15 | 90.0° | 162.7° |
| C8 | C9 | C10 | O3 | 90.0° | 180.0° |
| C8 | C9 | C10 | C11 | 90.0° | 0.0° |
| C9 | C8 | C4 | H21 | 90.0° | 180.0° |
| C8 | C9 | C10 | H27 | 90.0° | 180.0° |
| C9 | C8 | O1 | C15 | 90.0° | 17.3° |
| C8 | C9 | O3 | C15 | 90.0° | 17.3° |
| C9 | C10 | C11 | H27 | 90.0° | 180.0° |
| C9 | C10 | C11 | C14 | 90.0° | 0.3° |
| C9 | C10 | C11 | H30 | 90.0° | 179.9° |
| C10 | C9 | C8 | O1 | 90.0° | 180.0° |
| C10 | C9 | O3 | C15 | 90.0° | 162.7° |
| C10 | C11 | C14 | H30 | 90.0° | 179.8° |
| C11 | C10 | C9 | O3 | 90.0° | 180.0° |
| C11 | C14 | C4 | H21 | 90.0° | 179.7° |
| C14 | C11 | C10 | H27 | 90.0° | 179.8° |
| C11 | C14 | C2 | C16 | 90.0° | 90.0° |
| H21 | C4 | C8 | O1 | 90.0° | 0.0° |
| H27 | C10 | C11 | H30 | 90.0° | 0.0° |
| H27 | C10 | C9 | O3 | 90.0° | 0.0° |
| O1 | C8 | C9 | O3 | 90.0° | 0.0° |
| C8 | O1 | C15 | O3 | 90.0° | 27.1° |
| C8 | O1 | C15 | H22 | 90.0° | 145.6° |
| C8 | O1 | C15 | H23 | 90.0° | 91.5° |
| C9 | O3 | C15 | O1 | 90.0° | 27.1° |
| C9 | O3 | C15 | H22 | 90.0° | 145.7° |
| C9 | O3 | C15 | H23 | 90.0° | 91.4° |
| O1 | C15 | O3 | H22 | 90.0° | 118.5° |
| O1 | C15 | O3 | H23 | 90.0° | 118.6° |
| O1 | C15 | H22 | H23 | 90.0° | 122.9° |
| O3 | C15 | H22 | H23 | 90.0° | 122.8° |
