D41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C13 | doub | 1.22Å | 1.24Å | |
| C13 | N2 | sing | 1.35Å | 1.33Å | |
| C13 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C14 | doub | 1.41Å | 1.50Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.34Å | |
| C14 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | C15 | doub | 1.33Å | 1.37Å | Aromatic |
| C15 | N5 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.55Å | |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C10 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C5 | N | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C13 | N2 | 121.9° | 120.0° |
| O | C13 | C12 | 119.6° | 120.0° |
| N2 | C13 | C12 | 118.5° | 120.0° |
| C13 | N2 | H21N | 120.0° | 120.0° |
| C13 | N2 | H22N | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.4° |
| C13 | C12 | C14 | 122.5° | 120.4° |
| C11 | C12 | C14 | 117.0° | 119.3° |
| C12 | C11 | C10 | 120.2° | 117.9° |
| C12 | C11 | H11 | 119.9° | 121.0° |
| C12 | C14 | N3 | 119.1° | 119.3° |
| C12 | C14 | N4 | 122.7° | 121.4° |
| C11 | C10 | C15 | 118.8° | 119.8° |
| C11 | C10 | C5 | 125.6° | 122.2° |
| C10 | C11 | H11 | 119.9° | 121.1° |
| N3 | C14 | N4 | 118.2° | 119.3° |
| C14 | N3 | H31N | 109.5° | 120.0° |
| C14 | N3 | H32N | 109.4° | 120.1° |
| C14 | N4 | C15 | 118.3° | 121.5° |
| N4 | C15 | N5 | 114.6° | 121.6° |
| N4 | C15 | C10 | 123.0° | 120.2° |
| N5 | C15 | C10 | 122.4° | 118.2° |
| C15 | N5 | C4 | 115.4° | 121.3° |
| C15 | C10 | C5 | 115.6° | 118.1° |
| N5 | C4 | C1 | 114.3° | 118.1° |
| N5 | C4 | N | 128.5° | 123.9° |
| C1 | C4 | N | 117.2° | 118.0° |
| C4 | C1 | C3 | 112.8° | 109.5° |
| C4 | C1 | C2 | 110.8° | 109.4° |
| C4 | C1 | C | 109.9° | 109.5° |
| C4 | N | C5 | 116.7° | 121.1° |
| C3 | C1 | C2 | 108.2° | 109.5° |
| C3 | C1 | C | 107.6° | 109.5° |
| C1 | C3 | H31C | 109.5° | 109.5° |
| C1 | C3 | H32C | 109.5° | 109.5° |
| C1 | C3 | H33C | 109.5° | 109.4° |
| C2 | C1 | C | 107.4° | 109.4° |
| C1 | C2 | H21C | 109.5° | 109.5° |
| C1 | C2 | H22C | 109.5° | 109.5° |
| C1 | C2 | H23C | 109.5° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.4° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C10 | C5 | N | 121.4° | 117.4° |
| C10 | C5 | C6 | 126.8° | 121.3° |
| N | C5 | C6 | 111.8° | 121.3° |
| C5 | C6 | N1 | 116.7° | 126.2° |
| C5 | C6 | C7 | 136.7° | 126.2° |
| N1 | C6 | C7 | 106.6° | 107.6° |
| C6 | N1 | C9 | 109.8° | 108.7° |
| C6 | N1 | H1 | 125.1° | 125.7° |
| C6 | C7 | C8 | 107.7° | 107.1° |
| C6 | C7 | H7 | 126.2° | 126.5° |
| N1 | C9 | C8 | 108.5° | 108.8° |
| C9 | N1 | H1 | 125.1° | 125.7° |
| N1 | C9 | H9 | 125.8° | 125.6° |
| C9 | C8 | C7 | 107.3° | 107.8° |
| C8 | C9 | H9 | 125.7° | 125.6° |
| C9 | C8 | H8 | 126.4° | 126.0° |
| C8 | C7 | H7 | 126.2° | 126.4° |
| C7 | C8 | H8 | 126.3° | 126.2° |
| H21N | N2 | H22N | 120.0° | 120.0° |
| H31N | N3 | H32N | 109.5° | 120.0° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.4° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C13 | N2 | C12 | 179.3° | 179.7° |
| O | C13 | C12 | C11 | 155.2° | 174.0° |
| O | C13 | C12 | C14 | 22.3° | 6.3° |
| O | C13 | N2 | H21N | 0.0° | 0.0° |
| O | C13 | N2 | H22N | 180.0° | 180.0° |
| N2 | C13 | C12 | C11 | 25.5° | 6.2° |
| N2 | C13 | C12 | C14 | 157.0° | 173.4° |
| C13 | N2 | H21N | H22N | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 177.6° | 179.7° |
| C13 | C12 | C11 | C10 | 179.1° | 180.0° |
| C13 | C12 | C14 | N3 | 2.2° | 0.0° |
| C13 | C12 | C14 | N4 | 179.6° | 180.0° |
| C12 | C13 | N2 | H21N | 179.3° | 179.7° |
| C12 | C13 | N2 | H22N | 0.7° | 0.3° |
| C13 | C12 | C11 | H11 | 1.0° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C14 | N3 | 179.8° | 179.7° |
| C11 | C12 | C14 | N4 | 2.8° | 0.3° |
| C12 | C11 | C10 | C15 | 2.9° | 0.1° |
| C12 | C11 | C10 | C5 | 178.3° | 180.0° |
| C14 | C12 | C11 | C10 | 3.3° | 0.3° |
| C12 | C14 | N3 | N4 | 177.5° | 180.0° |
| C12 | C14 | N4 | C15 | 1.6° | 0.1° |
| C14 | C12 | C11 | H11 | 176.7° | 179.8° |
| C12 | C14 | N3 | H31N | 177.5° | 5.6° |
| C12 | C14 | N3 | H32N | 62.4° | 174.5° |
| C11 | C10 | C15 | N4 | 1.7° | 0.2° |
| C11 | C10 | C15 | N5 | 178.5° | 180.0° |
| C11 | C10 | C15 | C5 | 178.9° | 179.9° |
| C11 | C10 | C5 | N | 178.3° | 179.5° |
| C11 | C10 | C5 | C6 | 0.4° | 0.1° |
| N3 | C14 | N4 | C15 | 179.1° | 179.9° |
| C14 | N3 | H31N | H32N | 120.0° | 180.0° |
| C14 | N4 | C15 | N5 | 179.1° | 180.0° |
| C14 | N4 | C15 | C10 | 1.1° | 0.2° |
| N4 | C14 | N3 | H31N | 0.0° | 174.4° |
| N4 | C14 | N3 | H32N | 120.0° | 5.5° |
| N4 | C15 | N5 | C10 | 179.8° | 179.8° |
| N4 | C15 | N5 | C4 | 179.1° | 180.0° |
| N4 | C15 | C10 | C5 | 179.4° | 179.7° |
| C15 | N5 | C4 | C1 | 179.2° | 180.0° |
| C15 | N5 | C4 | N | 1.2° | 0.0° |
| N5 | C15 | C10 | C5 | 0.4° | 0.1° |
| C10 | C15 | N5 | C4 | 0.7° | 0.2° |
| C15 | C10 | C5 | N | 0.5° | 0.6° |
| C15 | C10 | C5 | C6 | 178.4° | 180.0° |
| C15 | C10 | C11 | H11 | 177.1° | 180.0° |
| N5 | C4 | C1 | N | 179.6° | 180.0° |
| N5 | C4 | C1 | C3 | 177.2° | 0.1° |
| N5 | C4 | C1 | C2 | 61.3° | 120.0° |
| N5 | C4 | C1 | C | 57.2° | 120.0° |
| N5 | C4 | N | C5 | 1.4° | 0.6° |
| C4 | C1 | C3 | C2 | 123.0° | 119.9° |
| C4 | C1 | C3 | C | 121.3° | 120.1° |
| C4 | C1 | C2 | C | 120.0° | 120.0° |
| C1 | C4 | N | C5 | 179.1° | 179.4° |
| C4 | C1 | C3 | H31C | 180.0° | 60.0° |
| C4 | C1 | C3 | H32C | 60.0° | 180.0° |
| C4 | C1 | C3 | H33C | 60.0° | 60.0° |
| C4 | C1 | C2 | H21C | 180.0° | 60.0° |
| C4 | C1 | C2 | H22C | 60.0° | 180.0° |
| C4 | C1 | C2 | H23C | 60.0° | 60.0° |
| C4 | C1 | C | HC1 | 180.0° | 60.0° |
| C4 | C1 | C | HC2 | 60.0° | 180.0° |
| C4 | C1 | C | HC3 | 60.0° | 60.0° |
| N | C4 | C1 | C3 | 2.4° | 180.0° |
| N | C4 | C1 | C2 | 119.1° | 60.0° |
| N | C4 | C1 | C | 122.4° | 60.0° |
| C4 | N | C5 | C10 | 0.9° | 0.9° |
| C4 | N | C5 | C6 | 179.1° | 179.8° |
| C3 | C1 | C2 | C | 115.8° | 120.0° |
| C1 | C3 | H31C | H32C | 120.0° | 120.0° |
| C1 | C3 | H31C | H33C | 120.0° | 120.0° |
| C1 | C3 | H32C | H33C | 120.0° | 119.9° |
| C3 | C1 | C2 | H21C | 55.9° | 180.0° |
| C3 | C1 | C2 | H22C | 175.9° | 60.0° |
| C3 | C1 | C2 | H23C | 64.2° | 60.0° |
| C3 | C1 | C | HC1 | 56.9° | 60.0° |
| C3 | C1 | C | HC2 | 63.1° | 59.9° |
| C3 | C1 | C | HC3 | 176.9° | 180.0° |
| C2 | C1 | C3 | H31C | 57.0° | 60.0° |
| C2 | C1 | C3 | H32C | 63.0° | 60.0° |
| C2 | C1 | C3 | H33C | 177.0° | 180.0° |
| C1 | C2 | H21C | H22C | 120.0° | 120.0° |
| C1 | C2 | H21C | H23C | 120.0° | 120.0° |
| C1 | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | C1 | C | HC1 | 59.4° | 180.0° |
| C2 | C1 | C | HC2 | 179.4° | 60.1° |
| C2 | C1 | C | HC3 | 60.6° | 60.0° |
| C | C1 | C3 | H31C | 58.7° | 180.0° |
| C | C1 | C3 | H32C | 178.7° | 60.0° |
| C | C1 | C3 | H33C | 61.3° | 60.0° |
| C | C1 | C2 | H21C | 60.0° | 60.0° |
| C | C1 | C2 | H22C | 60.0° | 60.1° |
| C | C1 | C2 | H23C | 180.0° | 180.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.1° |
| C10 | C5 | N | C6 | 178.2° | 179.3° |
| C10 | C5 | C6 | N1 | 178.0° | 35.1° |
| C10 | C5 | C6 | C7 | 0.9° | 145.3° |
| C5 | C10 | C11 | H11 | 1.7° | 0.1° |
| N | C5 | C6 | N1 | 0.1° | 145.6° |
| N | C5 | C6 | C7 | 177.2° | 34.0° |
| C5 | C6 | N1 | C7 | 177.9° | 179.7° |
| C5 | C6 | N1 | C9 | 178.8° | 179.9° |
| C5 | C6 | C7 | C8 | 179.5° | 179.9° |
| C5 | C6 | N1 | H1 | 1.1° | 0.0° |
| C5 | C6 | C7 | H7 | 0.5° | 0.1° |
| C6 | N1 | C9 | H1 | 180.0° | 179.9° |
| C6 | N1 | C9 | C8 | 0.8° | 0.0° |
| N1 | C6 | C7 | C8 | 2.3° | 0.4° |
| N1 | C6 | C7 | H7 | 177.7° | 179.8° |
| C6 | N1 | C9 | H9 | 179.2° | 180.0° |
| C7 | C6 | N1 | C9 | 1.0° | 0.2° |
| C6 | C7 | C8 | C9 | 2.8° | 0.4° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C7 | C6 | N1 | H1 | 179.0° | 179.7° |
| C6 | C7 | C8 | H8 | 177.2° | 179.9° |
| N1 | C9 | C8 | H9 | 180.0° | 179.9° |
| N1 | C9 | C8 | C7 | 2.2° | 0.3° |
| N1 | C9 | C8 | H8 | 177.8° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C9 | N1 | H1 | 179.2° | 180.0° |
| C9 | C8 | C7 | H7 | 177.2° | 179.8° |
| C7 | C8 | C9 | H9 | 177.8° | 179.8° |
| H31C | C3 | H32C | H33C | 120.0° | 120.1° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H1 | N1 | C9 | H9 | 0.8° | 0.1° |
| H7 | C7 | C8 | H8 | 2.8° | 0.0° |
| H9 | C9 | C8 | H8 | 2.2° | 0.1° |
