7HD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| C02 | O29 | sing | 1.34Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | N28 | doub | 1.30Å | 1.34Å | Aromatic |
| C05 | N06 | sing | 1.47Å | 1.44Å | |
| N06 | C07 | sing | 1.35Å | 1.35Å | Aromatic |
| N06 | N27 | sing | 1.40Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.43Å | |
| C08 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C25 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.76Å | |
| C10 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.40Å | Aromatic |
| C14 | C25 | sing | 1.40Å | 1.37Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.41Å | |
| C16 | N24 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.35Å | Aromatic |
| N19 | C20 | sing | 1.46Å | 1.44Å | |
| N19 | N21 | sing | 1.40Å | 1.35Å | Aromatic |
| N21 | C22 | doub | 1.30Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| N24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | N27 | doub | 1.31Å | 1.36Å | Aromatic |
| N28 | O29 | sing | 1.21Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 126.5° | 126.8° |
| C01 | C02 | O29 | 125.9° | 126.8° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C03 | C02 | O29 | 107.5° | 106.4° |
| C02 | C03 | C04 | 107.3° | 104.0° |
| C02 | C03 | H03 | 126.3° | 128.0° |
| C02 | O29 | N28 | 108.5° | 111.6° |
| C03 | C04 | C05 | 126.0° | 126.8° |
| C03 | C04 | N28 | 108.0° | 106.4° |
| C04 | C03 | H03 | 126.3° | 128.0° |
| C05 | C04 | N28 | 126.0° | 126.9° |
| C04 | C05 | N06 | 109.2° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.4° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C04 | N28 | O29 | 108.7° | 111.6° |
| C05 | N06 | C07 | 125.6° | 125.9° |
| C05 | N06 | N27 | 125.7° | 125.9° |
| N06 | C05 | H051 | 109.5° | 109.4° |
| N06 | C05 | H052 | 109.5° | 109.4° |
| C07 | N06 | N27 | 108.7° | 108.3° |
| N06 | C07 | C08 | 108.6° | 107.6° |
| N06 | C07 | H07 | 125.7° | 126.3° |
| N06 | N27 | C26 | 108.8° | 108.5° |
| C07 | C08 | C09 | 128.8° | 126.3° |
| C07 | C08 | C26 | 105.2° | 107.5° |
| C08 | C07 | H07 | 125.7° | 126.1° |
| C09 | C08 | C26 | 125.9° | 126.2° |
| C08 | C09 | C10 | 123.2° | 121.0° |
| C08 | C09 | C25 | 119.3° | 121.0° |
| C08 | C26 | N27 | 108.7° | 108.1° |
| C08 | C26 | H26 | 125.7° | 125.9° |
| C10 | C09 | C25 | 117.5° | 117.9° |
| C09 | C10 | CL | 122.6° | 120.3° |
| C09 | C10 | C12 | 119.7° | 119.3° |
| C09 | C25 | C14 | 120.1° | 119.4° |
| C09 | C25 | N24 | 132.4° | 134.2° |
| CL | C10 | C12 | 117.7° | 120.4° |
| C10 | C12 | N13 | 121.3° | 121.5° |
| C10 | C12 | H12 | 119.4° | 119.2° |
| C12 | N13 | C14 | 120.4° | 121.8° |
| N13 | C12 | H12 | 119.4° | 119.3° |
| N13 | C14 | N15 | 132.2° | 133.0° |
| N13 | C14 | C25 | 120.9° | 120.0° |
| N15 | C14 | C25 | 106.9° | 107.1° |
| C14 | N15 | C16 | 108.9° | 109.8° |
| C14 | C25 | N24 | 107.5° | 106.4° |
| N15 | C16 | C17 | 124.3° | 125.2° |
| N15 | C16 | N24 | 108.5° | 109.7° |
| C17 | C16 | N24 | 127.2° | 125.2° |
| C16 | C17 | C18 | 124.5° | 126.4° |
| C16 | C17 | C22 | 129.2° | 126.4° |
| C16 | N24 | C25 | 108.3° | 107.0° |
| C16 | N24 | H24 | 125.8° | 126.5° |
| C18 | C17 | C22 | 106.3° | 107.3° |
| C17 | C18 | N19 | 107.9° | 107.4° |
| C17 | C18 | H18 | 126.1° | 126.3° |
| C17 | C22 | N21 | 107.5° | 108.0° |
| C17 | C22 | C23 | 127.6° | 125.9° |
| C18 | N19 | C20 | 124.9° | 125.8° |
| C18 | N19 | N21 | 109.2° | 108.4° |
| N19 | C18 | H18 | 126.1° | 126.3° |
| C20 | N19 | N21 | 125.9° | 125.9° |
| N19 | C20 | H201 | 109.5° | 109.5° |
| N19 | C20 | H202 | 109.5° | 109.5° |
| N19 | C20 | H203 | 109.4° | 109.5° |
| N19 | N21 | C22 | 109.1° | 108.9° |
| N21 | C22 | C23 | 124.9° | 126.0° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.4° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C25 | N24 | H24 | 125.8° | 126.5° |
| N27 | C26 | H26 | 125.7° | 126.0° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O29 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C01 | C02 | O29 | N28 | 180.0° | 179.8° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.0° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C04 | N28 | 0.1° | 0.0° |
| C03 | C02 | O29 | N28 | 0.1° | 0.5° |
| C03 | C02 | C01 | H011 | 179.8° | 90.0° |
| C03 | C02 | C01 | H012 | 59.9° | 150.0° |
| C03 | C02 | C01 | H013 | 60.1° | 30.0° |
| O29 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | O29 | N28 | C04 | 0.0° | 0.5° |
| O29 | C02 | C01 | H011 | 0.0° | 90.3° |
| O29 | C02 | C01 | H012 | 120.0° | 29.6° |
| O29 | C02 | C01 | H013 | 120.0° | 149.6° |
| O29 | C02 | C03 | H03 | 179.9° | 179.7° |
| C03 | C04 | C05 | N28 | 180.0° | 179.9° |
| C03 | C04 | C05 | N06 | 136.8° | 125.0° |
| C03 | C04 | N28 | O29 | 0.1° | 0.3° |
| C03 | C04 | C05 | H051 | 16.9° | 115.0° |
| C03 | C04 | C05 | H052 | 103.2° | 5.0° |
| C04 | C05 | N06 | H051 | 119.9° | 120.0° |
| C04 | C05 | N06 | H052 | 119.9° | 120.1° |
| C04 | C05 | N06 | C07 | 104.9° | 124.9° |
| C04 | C05 | N06 | N27 | 75.0° | 55.3° |
| C05 | C04 | N28 | O29 | 179.9° | 179.6° |
| C05 | C04 | C03 | H03 | 0.1° | 0.1° |
| C04 | C05 | H051 | H052 | 120.1° | 120.1° |
| N28 | C04 | C05 | N06 | 43.2° | 54.9° |
| N28 | C04 | C03 | H03 | 179.9° | 180.0° |
| N28 | C04 | C05 | H051 | 163.1° | 65.0° |
| N28 | C04 | C05 | H052 | 76.8° | 174.9° |
| C05 | N06 | C07 | N27 | 179.9° | 179.8° |
| C05 | N06 | C07 | C08 | 179.6° | 180.0° |
| C05 | N06 | N27 | C26 | 179.9° | 179.8° |
| N06 | C05 | H051 | H052 | 120.1° | 120.0° |
| C05 | N06 | C07 | H07 | 0.4° | 0.0° |
| N06 | C07 | C08 | H07 | 180.0° | 180.0° |
| N06 | C07 | C08 | C09 | 179.8° | 180.0° |
| N06 | C07 | C08 | C26 | 0.4° | 0.0° |
| C07 | N06 | N27 | C26 | 0.0° | 0.4° |
| C07 | N06 | C05 | H051 | 15.1° | 5.0° |
| C07 | N06 | C05 | H052 | 135.2° | 115.0° |
| N27 | N06 | C07 | C08 | 0.3° | 0.2° |
| N06 | N27 | C26 | C08 | 0.3° | 0.4° |
| N27 | N06 | C05 | H051 | 165.0° | 175.3° |
| N27 | N06 | C05 | H052 | 44.9° | 64.7° |
| N27 | N06 | C07 | H07 | 179.7° | 179.8° |
| N06 | N27 | C26 | H26 | 179.7° | 179.8° |
| C07 | C08 | C09 | C26 | 179.7° | 180.0° |
| C07 | C08 | C09 | C10 | 27.8° | 65.1° |
| C07 | C08 | C09 | C25 | 153.2° | 115.2° |
| C07 | C08 | C26 | N27 | 0.4° | 0.3° |
| C07 | C08 | C26 | H26 | 179.6° | 179.9° |
| C08 | C09 | C10 | C25 | 179.1° | 179.7° |
| C08 | C09 | C10 | CL | 0.7° | 0.0° |
| C08 | C09 | C10 | C12 | 179.6° | 180.0° |
| C08 | C09 | C25 | C14 | 179.6° | 179.8° |
| C08 | C09 | C25 | N24 | 0.7° | 0.7° |
| C09 | C08 | C26 | N27 | 179.8° | 179.7° |
| C09 | C08 | C07 | H07 | 0.1° | 0.0° |
| C09 | C08 | C26 | H26 | 0.2° | 0.0° |
| C26 | C08 | C09 | C10 | 152.5° | 115.0° |
| C26 | C08 | C09 | C25 | 26.5° | 64.7° |
| C08 | C26 | N27 | H26 | 180.0° | 179.8° |
| C26 | C08 | C07 | H07 | 179.6° | 180.0° |
| C09 | C10 | CL | C12 | 179.8° | 180.0° |
| C09 | C10 | C12 | N13 | 0.2° | 0.0° |
| C10 | C09 | C25 | C14 | 0.5° | 0.5° |
| C10 | C09 | C25 | N24 | 179.8° | 179.6° |
| C09 | C10 | C12 | H12 | 179.8° | 179.9° |
| C25 | C09 | C10 | CL | 179.8° | 179.8° |
| C25 | C09 | C10 | C12 | 0.5° | 0.3° |
| C09 | C25 | C14 | N13 | 0.2° | 0.5° |
| C09 | C25 | C14 | N15 | 179.7° | 179.7° |
| C09 | C25 | C14 | N24 | 179.8° | 179.3° |
| C09 | C25 | N24 | C16 | 179.7° | 179.6° |
| C09 | C25 | N24 | H24 | 0.3° | 0.7° |
| CL | C10 | C12 | N13 | 180.0° | 180.0° |
| CL | C10 | C12 | H12 | 0.0° | 0.0° |
| C10 | C12 | N13 | H12 | 180.0° | 179.9° |
| C10 | C12 | N13 | C14 | 0.1° | 0.1° |
| C12 | N13 | C14 | N15 | 180.0° | 180.0° |
| C12 | N13 | C14 | C25 | 0.1° | 0.2° |
| N13 | C14 | N15 | C25 | 180.0° | 179.9° |
| N13 | C14 | N15 | C16 | 180.0° | 180.0° |
| N13 | C14 | C25 | N24 | 180.0° | 179.8° |
| C14 | N13 | C12 | H12 | 179.9° | 180.0° |
| C14 | N15 | C16 | C17 | 180.0° | 180.0° |
| C14 | N15 | C16 | N24 | 0.0° | 0.1° |
| N15 | C14 | C25 | N24 | 0.0° | 0.3° |
| C25 | C14 | N15 | C16 | 0.0° | 0.2° |
| C14 | C25 | N24 | C16 | 0.0° | 0.4° |
| C14 | C25 | N24 | H24 | 180.0° | 179.9° |
| N15 | C16 | C17 | N24 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 1.6° | 180.0° |
| N15 | C16 | C17 | C22 | 178.3° | 0.3° |
| N15 | C16 | N24 | C25 | 0.0° | 0.3° |
| N15 | C16 | N24 | H24 | 180.0° | 180.0° |
| C16 | C17 | C18 | C22 | 179.9° | 179.7° |
| C16 | C17 | C18 | N19 | 180.0° | 180.0° |
| C16 | C17 | C22 | N21 | 180.0° | 179.8° |
| C16 | C17 | C22 | C23 | 0.0° | 0.0° |
| C17 | C16 | N24 | C25 | 180.0° | 179.8° |
| C17 | C16 | N24 | H24 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 0.0° | 0.0° |
| N24 | C16 | C17 | C18 | 178.4° | 0.0° |
| N24 | C16 | C17 | C22 | 1.7° | 179.6° |
| C16 | N24 | C25 | H24 | 180.0° | 179.7° |
| C17 | C18 | N19 | H18 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 180.0° | 179.9° |
| C17 | C18 | N19 | N21 | 0.1° | 0.0° |
| C18 | C17 | C22 | N21 | 0.0° | 0.5° |
| C18 | C17 | C22 | C23 | 180.0° | 179.7° |
| C22 | C17 | C18 | N19 | 0.1° | 0.3° |
| C17 | C22 | N21 | N19 | 0.0° | 0.5° |
| C17 | C22 | N21 | C23 | 180.0° | 179.8° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C23 | H231 | 180.0° | 90.0° |
| C17 | C22 | C23 | H232 | 60.0° | 150.1° |
| C17 | C22 | C23 | H233 | 60.0° | 30.1° |
| C18 | N19 | C20 | N21 | 179.8° | 179.9° |
| C18 | N19 | N21 | C22 | 0.1° | 0.3° |
| C18 | N19 | C20 | H201 | 179.8° | 90.0° |
| C18 | N19 | C20 | H202 | 59.8° | 150.1° |
| C18 | N19 | C20 | H203 | 60.2° | 30.0° |
| C20 | N19 | N21 | C22 | 180.0° | 179.6° |
| C20 | N19 | C18 | H18 | 0.0° | 0.1° |
| N19 | C20 | H201 | H202 | 120.0° | 119.9° |
| N19 | C20 | H201 | H203 | 120.0° | 120.0° |
| N19 | C20 | H202 | H203 | 120.0° | 120.0° |
| N19 | N21 | C22 | C23 | 180.0° | 179.7° |
| N21 | N19 | C18 | H18 | 179.9° | 180.0° |
| N21 | N19 | C20 | H201 | 0.0° | 89.9° |
| N21 | N19 | C20 | H202 | 120.0° | 30.0° |
| N21 | N19 | C20 | H203 | 120.0° | 150.1° |
| N21 | C22 | C23 | H231 | 0.0° | 89.8° |
| N21 | C22 | C23 | H232 | 120.0° | 30.2° |
| N21 | C22 | C23 | H233 | 120.0° | 150.2° |
| C22 | C23 | H231 | H232 | 120.0° | 119.9° |
| C22 | C23 | H231 | H233 | 120.0° | 120.1° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
