529
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.34Å | 1.36Å | |
| N1 | C21 | sing | 1.40Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.34Å | 1.31Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | O24 | doub | 1.22Å | 1.24Å | |
| N6 | N7 | doub | 1.28Å | 1.34Å | |
| N6 | C10 | sing | 1.36Å | 1.38Å | |
| N7 | C8 | sing | 1.38Å | 1.37Å | |
| C8 | C9 | sing | 1.49Å | 1.39Å | |
| C8 | N14 | doub | 1.31Å | 1.45Å | |
| C9 | C10 | doub | 1.35Å | 1.37Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | O17 | doub | 1.21Å | 1.24Å | |
| C16 | C18 | sing | 1.51Å | 1.54Å | |
| C16 | C25 | sing | 1.53Å | 1.56Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 107.9° | 109.2° |
| C2 | N1 | C21 | 122.7° | 125.4° |
| N1 | C2 | C3 | 104.8° | 103.8° |
| N1 | C2 | H2 | 111.0° | 110.5° |
| N1 | C2 | H21 | 112.1° | 110.5° |
| C5 | N1 | C21 | 129.5° | 125.4° |
| N1 | C5 | N4 | 112.5° | 114.0° |
| N1 | C5 | O24 | 127.3° | 123.1° |
| N1 | C21 | C20 | 122.2° | 120.1° |
| N1 | C21 | C22 | 120.2° | 120.0° |
| C3 | C2 | H2 | 111.1° | 110.6° |
| C3 | C2 | H21 | 112.0° | 110.6° |
| C2 | C3 | N4 | 101.9° | 103.9° |
| C2 | C3 | H3 | 112.1° | 110.5° |
| C2 | C3 | H31 | 113.7° | 110.6° |
| H2 | C2 | H21 | 105.9° | 110.6° |
| N4 | C3 | H3 | 112.1° | 110.5° |
| N4 | C3 | H31 | 113.7° | 110.6° |
| C3 | N4 | C5 | 112.9° | 109.1° |
| C3 | N4 | H4 | 123.5° | 125.5° |
| H3 | C3 | H31 | 103.8° | 110.6° |
| C5 | N4 | H4 | 123.5° | 125.4° |
| N4 | C5 | O24 | 120.2° | 123.0° |
| N7 | N6 | C10 | 110.1° | 112.1° |
| N6 | N7 | C8 | 107.0° | 109.1° |
| N6 | C10 | C9 | 107.5° | 108.8° |
| N6 | C10 | C11 | 124.6° | 125.6° |
| N7 | C8 | C9 | 109.3° | 105.1° |
| N7 | C8 | N14 | 122.1° | 127.4° |
| C9 | C8 | N14 | 128.5° | 127.5° |
| C8 | C9 | C10 | 106.1° | 104.9° |
| C8 | C9 | H9 | 127.0° | 127.6° |
| C8 | N14 | C15 | 131.8° | 119.9° |
| C10 | C9 | H9 | 127.0° | 127.5° |
| C9 | C10 | C11 | 127.9° | 125.6° |
| C10 | C11 | C12 | 115.9° | 117.6° |
| C10 | C11 | C13 | 131.2° | 117.5° |
| C10 | C11 | H11 | 85.9° | 115.5° |
| C12 | C11 | C13 | 61.2° | 60.0° |
| C12 | C11 | H11 | 141.7° | 117.5° |
| C11 | C12 | C13 | 57.9° | 60.0° |
| C11 | C12 | H121 | 132.1° | 117.6° |
| C11 | C12 | H122 | 137.1° | 117.5° |
| C13 | C11 | H11 | 128.1° | 117.5° |
| C11 | C13 | C12 | 60.8° | 60.0° |
| C11 | C13 | H131 | 130.4° | 117.5° |
| C11 | C13 | H132 | 135.5° | 117.6° |
| C13 | C12 | H121 | 132.1° | 117.5° |
| C13 | C12 | H122 | 137.1° | 117.5° |
| C12 | C13 | H131 | 130.4° | 117.5° |
| C12 | C13 | H132 | 135.5° | 117.5° |
| H121 | C12 | H122 | 73.2° | 115.5° |
| H131 | C13 | H132 | 75.4° | 115.6° |
| N14 | C15 | C16 | 115.4° | 120.0° |
| N14 | C15 | O17 | 123.7° | 120.0° |
| C16 | C15 | O17 | 120.9° | 120.0° |
| C15 | C16 | C18 | 111.3° | 109.5° |
| C15 | C16 | C25 | 109.8° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C18 | C16 | C25 | 112.6° | 109.4° |
| C18 | C16 | H16 | 106.1° | 109.5° |
| C16 | C18 | C19 | 117.9° | 119.9° |
| C16 | C18 | C23 | 122.5° | 120.0° |
| C25 | C16 | H16 | 107.8° | 109.5° |
| C16 | C25 | H251 | 109.5° | 109.4° |
| C16 | C25 | H252 | 109.5° | 109.4° |
| C16 | C25 | H253 | 109.4° | 109.5° |
| C19 | C18 | C23 | 119.6° | 120.1° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C18 | C23 | C22 | 120.1° | 120.1° |
| C18 | C23 | H23 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C19 | C20 | H20 | 119.3° | 120.0° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C20 | C21 | C22 | 117.6° | 119.9° |
| C21 | C22 | C23 | 121.2° | 119.9° |
| C21 | C22 | H22 | 119.4° | 120.1° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | C21 | 179.9° | 179.7° |
| N1 | C2 | C3 | H2 | 120.0° | 118.6° |
| N1 | C2 | C3 | H21 | 121.8° | 118.6° |
| N1 | C2 | H2 | H21 | 121.9° | 122.7° |
| N1 | C2 | C3 | N4 | 0.0° | 0.0° |
| N1 | C2 | C3 | H3 | 120.0° | 118.6° |
| N1 | C2 | C3 | H31 | 122.7° | 118.6° |
| C2 | N1 | C5 | N4 | 0.0° | 0.0° |
| C2 | N1 | C5 | O24 | 179.9° | 180.0° |
| C2 | N1 | C21 | C20 | 179.7° | 5.7° |
| C2 | N1 | C21 | C22 | 0.3° | 174.2° |
| C5 | N1 | C2 | C3 | 0.0° | 0.0° |
| C5 | N1 | C2 | H2 | 120.0° | 118.7° |
| C5 | N1 | C2 | H21 | 121.7° | 118.6° |
| N1 | C5 | N4 | C3 | 0.0° | 0.0° |
| N1 | C5 | N4 | O24 | 179.9° | 180.0° |
| N1 | C5 | N4 | H4 | 180.0° | 180.0° |
| C5 | N1 | C21 | C20 | 0.2° | 173.9° |
| C5 | N1 | C21 | C22 | 179.8° | 6.1° |
| C21 | N1 | C2 | C3 | 179.9° | 179.7° |
| C21 | N1 | C2 | H2 | 60.1° | 61.6° |
| C21 | N1 | C2 | H21 | 58.2° | 61.1° |
| C21 | N1 | C5 | N4 | 179.9° | 179.7° |
| C21 | N1 | C5 | O24 | 0.2° | 0.3° |
| N1 | C21 | C20 | C19 | 179.9° | 180.0° |
| N1 | C21 | C20 | C22 | 179.9° | 180.0° |
| N1 | C21 | C20 | H20 | 0.1° | 0.0° |
| N1 | C21 | C22 | C23 | 180.0° | 179.8° |
| N1 | C21 | C22 | H22 | 0.0° | 0.0° |
| C3 | C2 | H2 | H21 | 121.9° | 122.8° |
| C2 | C3 | N4 | H3 | 120.0° | 118.6° |
| C2 | C3 | N4 | H31 | 122.7° | 118.7° |
| C2 | C3 | H3 | H31 | 123.0° | 122.8° |
| C2 | C3 | N4 | C5 | 0.0° | 0.0° |
| C2 | C3 | N4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C3 | N4 | 120.0° | 118.6° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H2 | C2 | C3 | H31 | 117.3° | 122.8° |
| H21 | C2 | C3 | N4 | 121.8° | 118.6° |
| H21 | C2 | C3 | H3 | 118.2° | 122.8° |
| H21 | C2 | C3 | H31 | 0.9° | 0.0° |
| N4 | C3 | H3 | H31 | 123.1° | 122.7° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O24 | 179.9° | 180.0° |
| H3 | C3 | N4 | C5 | 120.0° | 118.6° |
| H3 | C3 | N4 | H4 | 60.0° | 61.4° |
| H31 | C3 | N4 | C5 | 122.7° | 118.6° |
| H31 | C3 | N4 | H4 | 57.3° | 61.3° |
| H4 | N4 | C5 | O24 | 0.1° | 0.0° |
| N6 | N7 | C8 | C9 | 0.2° | 0.0° |
| N6 | N7 | C8 | N14 | 178.8° | 180.0° |
| N7 | N6 | C10 | C9 | 0.2° | 0.0° |
| N7 | N6 | C10 | C11 | 179.3° | 179.9° |
| C10 | N6 | N7 | C8 | 0.0° | 0.0° |
| N6 | C10 | C9 | C8 | 0.3° | 0.0° |
| N6 | C10 | C9 | C11 | 179.5° | 179.9° |
| N6 | C10 | C9 | H9 | 179.7° | 180.0° |
| N6 | C10 | C11 | C12 | 170.0° | 60.0° |
| N6 | C10 | C11 | C13 | 116.6° | 8.7° |
| N6 | C10 | C11 | H11 | 22.9° | 154.3° |
| N7 | C8 | C9 | N14 | 178.9° | 180.0° |
| N7 | C8 | C9 | C10 | 0.3° | 0.0° |
| N7 | C8 | C9 | H9 | 179.7° | 180.0° |
| N7 | C8 | N14 | C15 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 179.9° |
| C9 | C8 | N14 | C15 | 1.2° | 0.1° |
| N14 | C8 | C9 | C10 | 178.6° | 180.0° |
| N14 | C8 | C9 | H9 | 1.4° | 0.0° |
| C8 | N14 | C15 | C16 | 176.9° | 180.0° |
| C8 | N14 | C15 | O17 | 1.5° | 0.1° |
| C9 | C10 | C11 | C12 | 10.6° | 120.0° |
| C9 | C10 | C11 | C13 | 62.8° | 171.4° |
| C9 | C10 | C11 | H11 | 157.7° | 25.7° |
| H9 | C9 | C10 | C11 | 0.8° | 0.0° |
| C10 | C11 | C12 | C13 | 124.7° | 107.5° |
| C10 | C11 | C12 | H11 | 119.1° | 145.0° |
| C10 | C11 | C13 | H11 | 124.6° | 145.0° |
| C10 | C11 | C12 | H121 | 115.3° | 145.0° |
| C10 | C11 | C12 | H122 | 1.9° | 0.0° |
| C10 | C11 | C13 | H131 | 19.6° | 0.0° |
| C10 | C11 | C13 | H132 | 132.8° | 145.0° |
| C12 | C11 | C13 | H11 | 135.0° | 107.5° |
| C11 | C12 | C13 | H121 | 120.0° | 107.5° |
| C11 | C12 | C13 | H122 | 126.5° | 107.5° |
| C11 | C12 | H121 | H122 | 139.3° | 145.7° |
| C12 | C11 | C13 | H131 | 120.0° | 107.5° |
| C12 | C11 | C13 | H132 | 126.7° | 107.4° |
| C11 | C13 | H131 | H132 | 138.3° | 145.7° |
| H11 | C11 | C12 | H121 | 3.8° | 0.0° |
| H11 | C11 | C12 | H122 | 117.2° | 145.1° |
| H11 | C11 | C13 | H131 | 105.0° | 145.0° |
| H11 | C11 | C13 | H132 | 8.2° | 0.0° |
| C13 | C12 | H121 | H122 | 139.3° | 145.7° |
| C12 | C13 | H131 | H132 | 138.3° | 145.7° |
| H121 | C12 | C13 | H131 | 120.0° | 145.0° |
| H121 | C12 | C13 | H132 | 6.8° | 0.0° |
| H122 | C12 | C13 | H131 | 6.5° | 0.0° |
| H122 | C12 | C13 | H132 | 106.7° | 145.0° |
| N14 | C15 | C16 | O17 | 178.4° | 180.0° |
| N14 | C15 | C16 | C18 | 109.4° | 180.0° |
| N14 | C15 | C16 | C25 | 125.3° | 60.0° |
| N14 | C15 | C16 | H16 | 7.4° | 60.0° |
| C15 | C16 | C18 | C25 | 123.7° | 120.0° |
| C15 | C16 | C18 | H16 | 118.6° | 120.0° |
| C15 | C16 | C25 | H16 | 118.7° | 120.0° |
| C15 | C16 | C18 | C19 | 94.3° | 120.0° |
| C15 | C16 | C18 | C23 | 85.6° | 60.2° |
| C15 | C16 | C25 | H251 | 69.3° | 180.0° |
| C15 | C16 | C25 | H252 | 170.7° | 60.1° |
| C15 | C16 | C25 | H253 | 50.7° | 60.0° |
| O17 | C15 | C16 | C18 | 72.2° | 0.0° |
| O17 | C15 | C16 | C25 | 53.1° | 119.9° |
| O17 | C15 | C16 | H16 | 171.0° | 120.0° |
| C18 | C16 | C25 | H16 | 116.7° | 120.0° |
| C16 | C18 | C19 | C23 | 180.0° | 179.8° |
| C16 | C18 | C19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C19 | H19 | 0.0° | 0.1° |
| C16 | C18 | C23 | C22 | 179.8° | 179.7° |
| C16 | C18 | C23 | H23 | 0.1° | 0.1° |
| C18 | C16 | C25 | H251 | 55.3° | 60.1° |
| C18 | C16 | C25 | H252 | 64.7° | 180.0° |
| C18 | C16 | C25 | H253 | 175.3° | 60.0° |
| C25 | C16 | C18 | C19 | 141.9° | 120.1° |
| C25 | C16 | C18 | C23 | 38.1° | 59.7° |
| C16 | C25 | H251 | H252 | 120.0° | 119.9° |
| C16 | C25 | H251 | H253 | 120.0° | 120.0° |
| C16 | C25 | H252 | H253 | 120.0° | 120.0° |
| H16 | C16 | C18 | C19 | 24.3° | 0.1° |
| H16 | C16 | C18 | C23 | 155.8° | 179.8° |
| H16 | C16 | C25 | H251 | 172.0° | 59.9° |
| H16 | C16 | C25 | H252 | 52.0° | 60.0° |
| H16 | C16 | C25 | H253 | 68.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.4° |
| C19 | C18 | C23 | H23 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.0° | 0.2° |
| C23 | C18 | C19 | H19 | 180.0° | 179.8° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | H22 | 179.9° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 179.7° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| H251 | C25 | H252 | H253 | 120.0° | 120.1° |
