302
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| C1 | C9 | sing | 1.46Å | 1.47Å | |
| C3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | O8 | doub | 1.23Å | 1.25Å | |
| C3 | N2 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | O7 | doub | 1.23Å | 1.25Å | |
| C5 | N4 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 1.02Å | 1.00Å | |
| N4 | HN4 | sing | 1.02Å | 1.00Å | |
| O37 | C35 | sing | 1.36Å | 1.24Å | |
| O37 | HO37 | sing | 0.98Å | 0.95Å | |
| C35 | O36 | doub | 1.24Å | 1.26Å | |
| C35 | C28 | sing | 1.45Å | 1.50Å | |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C26 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C24 | C20 | sing | 1.45Å | 1.29Å | |
| C20 | N19 | doub | 1.29Å | 1.21Å | |
| C20 | H20 | sing | 1.11Å | 1.08Å | |
| N19 | O16 | sing | 1.40Å | 1.35Å | |
| O16 | C13 | sing | 1.42Å | 1.43Å | |
| C13 | C12 | sing | 1.52Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | O11 | sing | 1.42Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O11 | N10 | sing | 1.40Å | 1.35Å | |
| N10 | C9 | doub | 1.29Å | 1.26Å | |
| C9 | H9 | sing | 1.11Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | N2 | 120.3° | 122.8° |
| C6 | C1 | C9 | 120.5° | 118.8° |
| C1 | C6 | C5 | 118.0° | 118.7° |
| C1 | C6 | H6 | 121.0° | 123.3° |
| N2 | C1 | C9 | 119.1° | 118.4° |
| C1 | N2 | C3 | 120.5° | 123.0° |
| C1 | N2 | HN2 | 119.7° | 118.4° |
| C1 | C9 | N10 | 118.6° | 122.8° |
| C1 | C9 | H9 | 120.7° | 115.3° |
| N4 | C3 | O8 | 119.0° | 122.7° |
| N4 | C3 | N2 | 119.7° | 114.4° |
| C3 | N4 | C5 | 122.0° | 126.1° |
| C3 | N4 | HN4 | 119.0° | 116.9° |
| O8 | C3 | N2 | 121.2° | 122.9° |
| C3 | N2 | HN2 | 119.8° | 118.5° |
| O7 | C5 | N4 | 118.8° | 124.3° |
| O7 | C5 | C6 | 121.7° | 120.7° |
| N4 | C5 | C6 | 119.5° | 115.0° |
| C5 | N4 | HN4 | 119.0° | 117.0° |
| C5 | C6 | H6 | 121.0° | 117.9° |
| C35 | O37 | HO37 | 109.5° | 113.1° |
| O37 | C35 | O36 | 121.4° | 122.1° |
| O37 | C35 | C28 | 120.0° | 112.5° |
| O36 | C35 | C28 | 118.6° | 125.4° |
| C35 | C28 | C27 | 117.8° | 120.0° |
| C35 | C28 | C29 | 122.1° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C28 | C27 | C26 | 119.5° | 120.0° |
| C28 | C27 | H27 | 120.2° | 120.6° |
| C28 | C29 | C30 | 120.2° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.6° |
| C26 | C27 | H27 | 120.2° | 119.4° |
| C27 | C26 | C24 | 121.3° | 120.0° |
| C27 | C26 | H26 | 119.4° | 119.4° |
| C24 | C26 | H26 | 119.3° | 120.6° |
| C26 | C24 | C30 | 119.7° | 119.9° |
| C26 | C24 | C20 | 112.3° | 120.0° |
| C30 | C29 | H29 | 119.9° | 119.4° |
| C29 | C30 | C24 | 119.3° | 120.0° |
| C29 | C30 | H30 | 120.4° | 119.4° |
| C24 | C30 | H30 | 120.4° | 120.5° |
| C30 | C24 | C20 | 128.0° | 120.0° |
| C24 | C20 | N19 | 162.2° | 120.5° |
| C24 | C20 | H20 | 98.9° | 117.9° |
| N19 | C20 | H20 | 98.9° | 121.6° |
| C20 | N19 | O16 | 130.4° | 108.5° |
| N19 | O16 | C13 | 117.9° | 108.0° |
| O16 | C13 | C12 | 109.1° | 109.0° |
| O16 | C13 | H131 | 109.6° | 108.1° |
| O16 | C13 | H132 | 109.7° | 108.2° |
| C12 | C13 | H131 | 109.6° | 111.2° |
| C12 | C13 | H132 | 109.7° | 110.5° |
| C13 | C12 | O11 | 112.3° | 109.0° |
| C13 | C12 | H121 | 108.5° | 111.1° |
| C13 | C12 | H122 | 107.9° | 110.5° |
| H131 | C13 | H132 | 109.2° | 109.8° |
| O11 | C12 | H121 | 108.6° | 108.2° |
| O11 | C12 | H122 | 107.9° | 108.3° |
| C12 | O11 | N10 | 119.0° | 108.1° |
| H121 | C12 | H122 | 111.7° | 109.7° |
| O11 | N10 | C9 | 119.1° | 108.7° |
| N10 | C9 | H9 | 120.7° | 121.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | N2 | C9 | 178.6° | 179.9° |
| C6 | C1 | N2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | O7 | 179.9° | 180.0° |
| C1 | C6 | C5 | N4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | N2 | HN2 | 179.3° | 180.0° |
| C6 | C1 | C9 | N10 | 173.8° | 180.0° |
| C6 | C1 | C9 | H9 | 6.2° | 0.0° |
| C1 | N2 | C3 | N4 | 0.1° | 0.0° |
| C1 | N2 | C3 | O8 | 179.8° | 180.0° |
| C1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| N2 | C1 | C6 | C5 | 1.3° | 0.0° |
| N2 | C1 | C6 | H6 | 178.7° | 180.0° |
| N2 | C1 | C9 | N10 | 4.8° | 0.1° |
| N2 | C1 | C9 | H9 | 175.2° | 180.0° |
| C9 | C1 | N2 | C3 | 179.3° | 180.0° |
| C9 | C1 | C6 | C5 | 179.8° | 180.0° |
| C9 | C1 | C6 | H6 | 0.2° | 0.0° |
| C9 | C1 | N2 | HN2 | 0.7° | 0.1° |
| C1 | C9 | N10 | O11 | 178.8° | 180.0° |
| C1 | C9 | N10 | H9 | 180.0° | 179.9° |
| N4 | C3 | O8 | N2 | 179.7° | 180.0° |
| C3 | N4 | C5 | O7 | 179.5° | 180.0° |
| C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.0° |
| N4 | C3 | N2 | HN2 | 179.9° | 180.0° |
| O8 | C3 | N4 | C5 | 179.8° | 180.0° |
| O8 | C3 | N2 | HN2 | 0.2° | 0.0° |
| O8 | C3 | N4 | HN4 | 0.2° | 0.0° |
| N2 | C3 | N4 | C5 | 0.0° | 0.0° |
| N2 | C3 | N4 | HN4 | 179.9° | 180.0° |
| O7 | C5 | N4 | C6 | 178.9° | 180.0° |
| O7 | C5 | C6 | H6 | 0.1° | 0.0° |
| O7 | C5 | N4 | HN4 | 0.4° | 0.1° |
| N4 | C5 | C6 | H6 | 178.8° | 180.0° |
| C6 | C5 | N4 | HN4 | 179.3° | 180.0° |
| O37 | C35 | O36 | C28 | 180.0° | 180.0° |
| O37 | C35 | C28 | C27 | 157.1° | 0.0° |
| O37 | C35 | C28 | C29 | 23.2° | 180.0° |
| HO37 | O37 | C35 | O36 | 0.0° | 0.1° |
| HO37 | O37 | C35 | C28 | 180.0° | 180.0° |
| O36 | C35 | C28 | C27 | 22.9° | 180.0° |
| O36 | C35 | C28 | C29 | 156.8° | 0.0° |
| C35 | C28 | C27 | C29 | 179.7° | 180.0° |
| C35 | C28 | C27 | C26 | 179.4° | 179.9° |
| C35 | C28 | C27 | H27 | 0.7° | 0.0° |
| C35 | C28 | C29 | C30 | 179.8° | 179.9° |
| C35 | C28 | C29 | H29 | 0.2° | 0.0° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C24 | 0.5° | 0.0° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C29 | C28 | C27 | H27 | 179.6° | 179.9° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C24 | 0.4° | 0.0° |
| C28 | C29 | C30 | H30 | 179.7° | 180.0° |
| C27 | C26 | C24 | H26 | 180.0° | 179.9° |
| C27 | C26 | C24 | C30 | 0.2° | 0.0° |
| C27 | C26 | C24 | C20 | 179.6° | 180.0° |
| H27 | C27 | C26 | C24 | 179.5° | 179.9° |
| H27 | C27 | C26 | H26 | 0.5° | 0.1° |
| C26 | C24 | C30 | C29 | 0.2° | 0.0° |
| C26 | C24 | C30 | C20 | 179.8° | 180.0° |
| C26 | C24 | C30 | H30 | 179.8° | 180.0° |
| C26 | C24 | C20 | N19 | 12.5° | 180.0° |
| C26 | C24 | C20 | H20 | 167.5° | 0.0° |
| H26 | C26 | C24 | C30 | 179.8° | 180.0° |
| H26 | C26 | C24 | C20 | 0.4° | 0.0° |
| C29 | C30 | C24 | H30 | 180.0° | 180.0° |
| C29 | C30 | C24 | C20 | 180.0° | 180.0° |
| H29 | C29 | C30 | C24 | 179.7° | 179.9° |
| H29 | C29 | C30 | H30 | 0.3° | 0.1° |
| C30 | C24 | C20 | N19 | 167.3° | 0.0° |
| C30 | C24 | C20 | H20 | 12.7° | 180.0° |
| H30 | C30 | C24 | C20 | 0.0° | 0.0° |
| C24 | C20 | N19 | H20 | 180.0° | 180.0° |
| C24 | C20 | N19 | O16 | 178.0° | 180.0° |
| C20 | N19 | O16 | C13 | 163.1° | 180.0° |
| H20 | C20 | N19 | O16 | 2.0° | 0.0° |
| N19 | O16 | C13 | C12 | 83.7° | 180.0° |
| N19 | O16 | C13 | H131 | 156.3° | 59.1° |
| N19 | O16 | C13 | H132 | 36.4° | 59.8° |
| O16 | C13 | C12 | H131 | 120.0° | 119.0° |
| O16 | C13 | C12 | H132 | 120.1° | 118.8° |
| O16 | C13 | H131 | H132 | 120.1° | 117.9° |
| O16 | C13 | C12 | O11 | 153.8° | 60.9° |
| O16 | C13 | C12 | H121 | 33.8° | 180.0° |
| O16 | C13 | C12 | H122 | 87.4° | 58.0° |
| C12 | C13 | H131 | H132 | 120.1° | 122.6° |
| C13 | C12 | O11 | H121 | 120.0° | 120.9° |
| C13 | C12 | O11 | H122 | 118.8° | 120.3° |
| C13 | C12 | H121 | H122 | 118.9° | 122.4° |
| C13 | C12 | O11 | N10 | 77.1° | 180.0° |
| H131 | C13 | C12 | O11 | 86.2° | 179.9° |
| H131 | C13 | C12 | H121 | 153.8° | 60.9° |
| H131 | C13 | C12 | H122 | 32.6° | 61.1° |
| H132 | C13 | C12 | O11 | 33.7° | 57.9° |
| H132 | C13 | C12 | H121 | 86.4° | 61.2° |
| H132 | C13 | C12 | H122 | 152.4° | 176.8° |
| O11 | C12 | H121 | H122 | 118.8° | 117.9° |
| C12 | O11 | N10 | C9 | 176.3° | 180.0° |
| H121 | C12 | O11 | N10 | 42.9° | 59.1° |
| H122 | C12 | O11 | N10 | 164.1° | 59.8° |
| O11 | N10 | C9 | H9 | 1.2° | 0.0° |
