7SJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C22 | sing | 1.53Å | 1.52Å | |
| N20 | N21 | sing | 1.40Å | 1.36Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.46Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| N21 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.46Å | |
| N15 | C16 | doub | 1.33Å | 1.37Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.49Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| C05 | C08 | sing | 1.41Å | 1.37Å | Aromatic |
| C03 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.37Å | |
| C08 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.36Å | Aromatic |
| O09 | C10 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | 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 | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C06 | O1 | doub | 1.21Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | N21 | 111.0° | 109.5° |
| C24 | C22 | C23 | 105.3° | 109.4° |
| C24 | C22 | H221 | 107.0° | 109.4° |
| C22 | C24 | H241 | 109.5° | 109.5° |
| C22 | C24 | H242 | 109.4° | 109.5° |
| C22 | C24 | H243 | 109.5° | 109.4° |
| N21 | N20 | C19 | 105.9° | 108.6° |
| N20 | N21 | C22 | 117.5° | 126.2° |
| N20 | N21 | C17 | 111.8° | 107.7° |
| N20 | C19 | C18 | 110.9° | 108.6° |
| N20 | C19 | H191 | 124.6° | 125.7° |
| N21 | C22 | C23 | 118.7° | 109.5° |
| C22 | N21 | C17 | 130.7° | 126.2° |
| N21 | C22 | H221 | 107.5° | 109.5° |
| C23 | C22 | H221 | 106.8° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.4° |
| N21 | C17 | C18 | 105.1° | 107.3° |
| N21 | C17 | C16 | 124.2° | 126.3° |
| C19 | C18 | C17 | 106.3° | 107.9° |
| C19 | C18 | H181 | 126.9° | 126.0° |
| C18 | C19 | H191 | 124.6° | 125.7° |
| C18 | C17 | C16 | 130.6° | 126.4° |
| C17 | C18 | H181 | 126.8° | 126.1° |
| C17 | C16 | N15 | 115.8° | 119.7° |
| C17 | C16 | C11 | 120.5° | 119.7° |
| C16 | N15 | C14 | 117.7° | 121.6° |
| N15 | C16 | C11 | 123.7° | 120.5° |
| N15 | C14 | C13 | 122.9° | 121.0° |
| N15 | C14 | H141 | 118.5° | 119.5° |
| C16 | C11 | C10 | 124.7° | 120.5° |
| C16 | C11 | C12 | 116.5° | 119.1° |
| C05 | C04 | C03 | 115.2° | 119.0° |
| C04 | C05 | C06 | 129.5° | 120.9° |
| C04 | C05 | C08 | 121.5° | 118.1° |
| C05 | C04 | H041 | 122.4° | 120.6° |
| C04 | C03 | O02 | 118.1° | 119.5° |
| C04 | C03 | N26 | 124.3° | 120.9° |
| C03 | C04 | H041 | 122.4° | 120.4° |
| C06 | C05 | C08 | 109.0° | 121.0° |
| C05 | C06 | H1 | 126.6° | 120.0° |
| C05 | C06 | O1 | 106.9° | 120.0° |
| C03 | O02 | C01 | 113.1° | 117.0° |
| O02 | C03 | N26 | 117.6° | 119.5° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| C05 | C08 | O09 | 108.1° | 120.5° |
| C05 | C08 | C25 | 119.6° | 118.9° |
| C03 | N26 | C25 | 117.9° | 122.2° |
| C14 | C13 | C12 | 118.3° | 119.4° |
| C14 | C13 | H131 | 120.8° | 120.3° |
| C13 | C14 | H141 | 118.5° | 119.5° |
| O09 | C08 | C25 | 132.3° | 120.5° |
| C08 | O09 | C10 | 120.2° | 117.0° |
| C08 | C25 | N26 | 121.6° | 120.9° |
| C08 | C25 | H251 | 119.2° | 119.6° |
| N26 | C25 | H251 | 119.2° | 119.5° |
| O09 | C10 | C11 | 107.7° | 109.5° |
| O09 | C10 | H101 | 109.9° | 109.5° |
| O09 | C10 | H102 | 109.9° | 109.5° |
| C10 | C11 | C12 | 118.7° | 120.5° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C11 | C12 | C13 | 120.8° | 118.5° |
| C11 | C12 | H121 | 119.6° | 120.7° |
| C13 | C12 | H121 | 119.6° | 120.7° |
| C12 | C13 | H131 | 120.8° | 120.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H1 | C06 | O1 | 126.6° | 120.0° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | N21 | N20 | 46.5° | 56.6° |
| C24 | C22 | N21 | C23 | 122.2° | 120.0° |
| C24 | C22 | N21 | H221 | 116.7° | 120.0° |
| C24 | C22 | C23 | H221 | 113.6° | 119.9° |
| C24 | C22 | N21 | C17 | 135.3° | 123.9° |
| C24 | C22 | C23 | H231 | 180.0° | 55.5° |
| C24 | C22 | C23 | H232 | 60.0° | 64.6° |
| C24 | C22 | C23 | H233 | 60.0° | 175.4° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| N20 | N21 | C22 | C17 | 178.2° | 179.5° |
| N20 | N21 | C22 | C23 | 168.6° | 63.3° |
| N21 | N20 | C19 | C18 | 0.0° | 0.2° |
| N20 | N21 | C17 | C18 | 1.2° | 0.4° |
| N20 | N21 | C17 | C16 | 178.3° | 179.9° |
| N21 | N20 | C19 | H191 | 180.0° | 179.7° |
| N20 | N21 | C22 | H221 | 70.2° | 176.6° |
| C19 | N20 | N21 | C22 | 179.3° | 180.0° |
| C19 | N20 | N21 | C17 | 0.8° | 0.4° |
| N20 | C19 | C18 | H191 | 180.0° | 180.0° |
| N20 | C19 | C18 | C17 | 0.8° | 0.0° |
| N20 | C19 | C18 | H181 | 179.2° | 180.0° |
| N21 | C22 | C23 | H221 | 121.5° | 120.1° |
| C22 | N21 | C17 | C18 | 179.5° | 180.0° |
| C22 | N21 | C17 | C16 | 3.4° | 0.3° |
| N21 | C22 | C23 | H231 | 55.1° | 64.5° |
| N21 | C22 | C23 | H232 | 175.0° | 175.4° |
| N21 | C22 | C23 | H233 | 65.0° | 55.4° |
| N21 | C22 | C24 | H241 | 180.0° | 60.0° |
| N21 | C22 | C24 | H242 | 60.0° | 180.0° |
| N21 | C22 | C24 | H243 | 60.0° | 60.0° |
| C23 | C22 | N21 | C17 | 13.2° | 116.2° |
| C22 | C23 | H231 | H232 | 120.0° | 120.1° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C22 | C24 | H241 | 50.4° | 180.0° |
| C23 | C22 | C24 | H242 | 170.4° | 60.0° |
| C23 | C22 | C24 | H243 | 69.6° | 60.0° |
| N21 | C17 | C18 | C19 | 1.2° | 0.3° |
| N21 | C17 | C18 | C16 | 176.8° | 179.7° |
| N21 | C17 | C16 | N15 | 72.5° | 59.5° |
| N21 | C17 | C16 | C11 | 104.2° | 121.2° |
| N21 | C17 | C18 | H181 | 178.8° | 179.8° |
| C17 | N21 | C22 | H221 | 108.0° | 3.9° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 178.0° | 180.0° |
| C18 | C17 | C16 | N15 | 111.2° | 120.2° |
| C18 | C17 | C16 | C11 | 72.1° | 59.1° |
| C17 | C18 | C19 | H191 | 179.2° | 180.0° |
| C17 | C16 | N15 | C11 | 176.6° | 179.3° |
| C17 | C16 | N15 | C14 | 178.0° | 180.0° |
| C17 | C16 | C11 | C10 | 3.4° | 0.4° |
| C17 | C16 | C11 | C12 | 177.9° | 179.9° |
| C16 | C17 | C18 | H181 | 2.0° | 0.1° |
| C16 | N15 | C14 | C13 | 0.3° | 0.4° |
| N15 | C16 | C11 | C10 | 179.8° | 179.7° |
| N15 | C16 | C11 | C12 | 1.5° | 0.6° |
| C16 | N15 | C14 | H141 | 179.7° | 179.6° |
| C14 | N15 | C16 | C11 | 1.4° | 0.7° |
| N15 | C14 | C13 | H141 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 0.6° | 0.0° |
| N15 | C14 | C13 | H131 | 179.4° | 180.0° |
| C16 | C11 | C10 | O09 | 119.9° | 174.3° |
| C16 | C11 | C10 | C12 | 178.7° | 179.7° |
| C16 | C11 | C12 | C13 | 0.5° | 0.3° |
| C16 | C11 | C10 | H101 | 120.3° | 65.7° |
| C16 | C11 | C10 | H102 | 0.2° | 54.2° |
| C16 | C11 | C12 | H121 | 179.5° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 179.8° |
| C04 | C05 | C06 | C08 | 179.5° | 180.0° |
| C05 | C04 | C03 | O02 | 179.7° | 180.0° |
| C05 | C04 | C03 | N26 | 1.1° | 0.1° |
| C04 | C05 | C08 | O09 | 179.4° | 180.0° |
| C04 | C05 | C08 | C25 | 0.6° | 0.0° |
| C04 | C05 | C06 | H1 | 161.5° | 0.0° |
| C04 | C05 | C06 | O1 | 18.5° | 179.9° |
| C03 | C04 | C05 | C06 | 179.5° | 180.0° |
| C04 | C03 | O02 | N26 | 178.8° | 179.9° |
| C04 | C03 | O02 | C01 | 179.8° | 180.0° |
| C03 | C04 | C05 | C08 | 0.0° | 0.1° |
| C04 | C03 | N26 | C25 | 1.5° | 0.1° |
| C06 | C05 | C08 | O09 | 0.2° | 0.0° |
| C06 | C05 | C08 | C25 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 0.5° | 0.3° |
| C05 | C06 | H1 | O1 | 180.0° | 179.9° |
| O02 | C03 | N26 | C25 | 179.8° | 180.0° |
| C03 | O02 | C01 | H012 | 180.0° | 179.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.1° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.3° | 0.2° |
| C01 | O02 | C03 | N26 | 1.0° | 0.1° |
| O02 | C01 | H012 | H013 | 120.0° | 119.9° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C05 | C08 | O09 | C25 | 179.9° | 180.0° |
| C05 | C08 | C25 | N26 | 0.1° | 0.0° |
| C05 | C08 | O09 | C10 | 168.5° | 174.5° |
| C08 | C05 | C04 | H041 | 180.0° | 179.7° |
| C08 | C05 | C06 | H1 | 18.0° | 180.0° |
| C05 | C08 | C25 | H251 | 179.9° | 180.0° |
| C08 | C05 | C06 | O1 | 162.0° | 0.1° |
| C03 | N26 | C25 | C08 | 0.9° | 0.0° |
| N26 | C03 | C04 | H041 | 178.9° | 179.7° |
| C03 | N26 | C25 | H251 | 179.1° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.6° | 180.0° |
| O09 | C08 | C25 | N26 | 179.8° | 180.0° |
| C08 | O09 | C10 | C11 | 170.4° | 178.0° |
| C08 | O09 | C10 | H101 | 69.8° | 58.0° |
| C08 | O09 | C10 | H102 | 50.7° | 61.9° |
| O09 | C08 | C25 | H251 | 0.2° | 0.0° |
| C08 | C25 | N26 | H251 | 180.0° | 179.9° |
| C25 | C08 | O09 | C10 | 11.6° | 5.5° |
| O09 | C10 | C11 | H101 | 119.7° | 120.0° |
| O09 | C10 | C11 | H102 | 119.7° | 120.0° |
| O09 | C10 | C11 | C12 | 61.4° | 5.4° |
| O09 | C10 | H101 | H102 | 120.8° | 120.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C11 | C10 | H101 | H102 | 120.8° | 120.0° |
| C10 | C11 | C12 | H121 | 0.7° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 58.3° | 114.6° |
| C12 | C11 | C10 | H102 | 178.9° | 125.5° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H121 | C12 | C13 | H131 | 0.4° | 0.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.8° | 0.1° |
| H221 | C22 | C23 | H231 | 66.4° | 175.4° |
| H221 | C22 | C23 | H232 | 53.5° | 55.3° |
| H221 | C22 | C23 | H233 | 173.5° | 64.6° |
| H221 | C22 | C24 | H241 | 63.0° | 60.0° |
| H221 | C22 | C24 | H242 | 57.0° | 59.9° |
| H221 | C22 | C24 | H243 | 177.0° | 180.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
