IDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C10 | sing | 1.35Å | 1.47Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C10 | O1 | doub | 1.21Å | 1.41Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C1 | sing | 1.51Å | 1.54Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C1 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.43Å | Aromatic |
| N1 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C4 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C12 | sing | 1.51Å | 1.58Å | |
| C6 | C7 | sing | 1.39Å | 1.47Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C15 | O3 | doub | 1.21Å | 1.41Å | |
| C15 | O2 | sing | 1.34Å | 1.41Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N2 | HN21 | 108.6° | 120.0° |
| C10 | N2 | HN22 | 105.8° | 120.0° |
| N2 | C10 | O1 | 108.6° | 120.0° |
| N2 | C10 | C9 | 105.9° | 120.0° |
| HN21 | N2 | HN22 | 113.7° | 120.0° |
| O1 | C10 | C9 | 113.7° | 120.0° |
| C10 | C9 | C1 | 129.1° | 109.5° |
| C10 | C9 | HC91 | 105.3° | 109.5° |
| C10 | C9 | HC92 | 105.3° | 109.5° |
| C1 | C9 | HC91 | 105.4° | 109.5° |
| C1 | C9 | HC92 | 105.3° | 109.5° |
| C9 | C1 | N1 | 117.0° | 125.1° |
| C9 | C1 | C2 | 134.4° | 125.0° |
| HC91 | C9 | HC92 | 103.9° | 109.4° |
| N1 | C1 | C2 | 108.6° | 109.9° |
| C1 | N1 | C4 | 109.5° | 109.9° |
| C1 | N1 | HN1 | 126.5° | 125.1° |
| C1 | C2 | C3 | 105.6° | 107.0° |
| C1 | C2 | HC2 | 128.9° | 126.5° |
| C4 | N1 | HN1 | 124.1° | 125.0° |
| N1 | C4 | C3 | 108.1° | 107.1° |
| N1 | C4 | C8 | 135.2° | 133.5° |
| C3 | C4 | C8 | 116.7° | 119.3° |
| C4 | C3 | C2 | 108.3° | 106.0° |
| C4 | C3 | C5 | 126.9° | 119.9° |
| C4 | C8 | C7 | 115.8° | 119.8° |
| C4 | C8 | C11 | 117.7° | 120.1° |
| C2 | C3 | C5 | 124.8° | 134.0° |
| C3 | C2 | HC2 | 125.5° | 126.5° |
| C3 | C5 | C6 | 115.8° | 119.7° |
| C3 | C5 | HC5 | 124.1° | 120.1° |
| C6 | C5 | HC5 | 120.1° | 120.2° |
| C5 | C6 | C12 | 123.7° | 119.7° |
| C5 | C6 | C7 | 117.5° | 120.6° |
| C12 | C6 | C7 | 115.0° | 119.7° |
| C6 | C12 | C13 | 124.3° | 109.5° |
| C6 | C12 | H121 | 107.0° | 109.4° |
| C6 | C12 | H122 | 107.0° | 109.4° |
| C6 | C7 | C8 | 126.6° | 120.7° |
| C6 | C7 | HC7 | 118.4° | 119.7° |
| C13 | C12 | H121 | 107.0° | 109.5° |
| C13 | C12 | H122 | 107.0° | 109.5° |
| C12 | C13 | C14 | 149.1° | 109.5° |
| C12 | C13 | H131 | 99.1° | 109.5° |
| C12 | C13 | H132 | 99.0° | 109.5° |
| H121 | C12 | H122 | 102.7° | 109.5° |
| C14 | C13 | H131 | 99.1° | 109.4° |
| C14 | C13 | H132 | 99.1° | 109.4° |
| C13 | C14 | H141 | 99.1° | 109.5° |
| C13 | C14 | H142 | 149.1° | 109.5° |
| C13 | C14 | H143 | 99.1° | 109.5° |
| H131 | C13 | H132 | 107.4° | 109.5° |
| H141 | C14 | H142 | 99.1° | 109.5° |
| H141 | C14 | H143 | 107.4° | 109.4° |
| H142 | C14 | H143 | 99.1° | 109.4° |
| C8 | C7 | HC7 | 115.0° | 119.6° |
| C7 | C8 | C11 | 115.9° | 120.1° |
| C8 | C11 | C15 | 130.0° | 109.5° |
| C8 | C11 | H111 | 105.1° | 109.5° |
| C8 | C11 | H112 | 105.1° | 109.5° |
| C15 | C11 | H111 | 105.1° | 109.5° |
| C15 | C11 | H112 | 105.1° | 109.4° |
| C11 | C15 | O3 | 104.4° | 120.0° |
| C11 | C15 | O2 | 113.7° | 120.1° |
| H111 | C11 | H112 | 104.1° | 109.5° |
| O3 | C15 | O2 | 113.6° | 119.9° |
| C15 | O2 | HO2 | 113.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N2 | HN21 | HN22 | 117.6° | 179.9° |
| N2 | C10 | O1 | C9 | 117.6° | 180.0° |
| N2 | C10 | C9 | C1 | 144.4° | 180.0° |
| N2 | C10 | C9 | HC91 | 90.3° | 60.0° |
| N2 | C10 | C9 | HC92 | 19.2° | 60.0° |
| HN21 | N2 | C10 | O1 | 180.0° | 0.1° |
| HN21 | N2 | C10 | C9 | 57.5° | 180.0° |
| HN22 | N2 | C10 | O1 | 57.5° | 180.0° |
| HN22 | N2 | C10 | C9 | 180.0° | 0.0° |
| O1 | C10 | C9 | C1 | 25.2° | 0.0° |
| O1 | C10 | C9 | HC91 | 150.5° | 120.0° |
| O1 | C10 | C9 | HC92 | 100.0° | 120.0° |
| C10 | C9 | C1 | HC91 | 125.3° | 120.0° |
| C10 | C9 | C1 | HC92 | 125.2° | 120.0° |
| C10 | C9 | HC91 | HC92 | 110.5° | 120.0° |
| C10 | C9 | C1 | N1 | 170.7° | 90.0° |
| C10 | C9 | C1 | C2 | 10.5° | 90.0° |
| C1 | C9 | HC91 | HC92 | 110.5° | 120.0° |
| C9 | C1 | N1 | C2 | 179.1° | 180.0° |
| C9 | C1 | N1 | C4 | 179.0° | 179.9° |
| C9 | C1 | N1 | HN1 | 1.0° | 0.1° |
| C9 | C1 | C2 | C3 | 178.8° | 180.0° |
| C9 | C1 | C2 | HC2 | 1.2° | 0.1° |
| HC91 | C9 | C1 | N1 | 45.5° | 150.0° |
| HC91 | C9 | C1 | C2 | 135.8° | 30.1° |
| HC92 | C9 | C1 | N1 | 64.0° | 30.0° |
| HC92 | C9 | C1 | C2 | 114.7° | 150.0° |
| C1 | N1 | C4 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C4 | C3 | 0.1° | 0.0° |
| C1 | N1 | C4 | C8 | 179.2° | 180.0° |
| N1 | C1 | C2 | C3 | 0.0° | 0.0° |
| N1 | C1 | C2 | HC2 | 180.0° | 179.9° |
| C2 | C1 | N1 | C4 | 0.1° | 0.0° |
| C2 | C1 | N1 | HN1 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C5 | 179.3° | 179.8° |
| N1 | C4 | C3 | C8 | 179.4° | 179.9° |
| N1 | C4 | C3 | C2 | 0.1° | 0.0° |
| N1 | C4 | C3 | C5 | 179.3° | 179.9° |
| N1 | C4 | C8 | C7 | 178.8° | 179.9° |
| N1 | C4 | C8 | C11 | 35.6° | 0.1° |
| HN1 | N1 | C4 | C3 | 179.9° | 179.9° |
| HN1 | N1 | C4 | C8 | 0.9° | 0.2° |
| C4 | C3 | C2 | C5 | 179.3° | 179.8° |
| C4 | C3 | C2 | HC2 | 180.0° | 179.9° |
| C4 | C3 | C5 | C6 | 6.4° | 0.4° |
| C4 | C3 | C5 | HC5 | 173.6° | 179.7° |
| C3 | C4 | C8 | C7 | 2.0° | 0.0° |
| C3 | C4 | C8 | C11 | 145.2° | 180.0° |
| C8 | C4 | C3 | C2 | 179.3° | 180.0° |
| C8 | C4 | C3 | C5 | 0.1° | 0.2° |
| C4 | C8 | C7 | C6 | 2.3° | 0.0° |
| C4 | C8 | C7 | C11 | 143.9° | 180.0° |
| C4 | C8 | C7 | HC7 | 177.7° | 180.0° |
| C4 | C8 | C11 | C15 | 56.5° | 90.0° |
| C4 | C8 | C11 | H111 | 178.2° | 30.0° |
| C4 | C8 | C11 | H112 | 68.8° | 150.0° |
| C2 | C3 | C5 | C6 | 174.5° | 179.8° |
| C2 | C3 | C5 | HC5 | 5.5° | 0.1° |
| C5 | C3 | C2 | HC2 | 0.7° | 0.3° |
| C3 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C3 | C5 | C6 | C12 | 147.2° | 179.8° |
| C3 | C5 | C6 | C7 | 9.9° | 0.5° |
| C5 | C6 | C12 | C7 | 157.6° | 179.8° |
| C5 | C6 | C12 | C13 | 70.6° | 90.2° |
| C5 | C6 | C12 | H121 | 164.2° | 149.7° |
| C5 | C6 | C12 | H122 | 54.7° | 29.8° |
| C5 | C6 | C7 | C8 | 8.8° | 0.3° |
| C5 | C6 | C7 | HC7 | 171.2° | 179.8° |
| HC5 | C5 | C6 | C12 | 32.9° | 0.1° |
| HC5 | C5 | C6 | C7 | 170.1° | 179.7° |
| C6 | C12 | C13 | H121 | 125.2° | 120.0° |
| C6 | C12 | C13 | H122 | 125.2° | 120.0° |
| C6 | C12 | H121 | H122 | 112.4° | 119.9° |
| C6 | C12 | C13 | C14 | 91.1° | 180.0° |
| C6 | C12 | C13 | H131 | 143.6° | 60.0° |
| C6 | C12 | C13 | H132 | 34.2° | 60.0° |
| C12 | C6 | C7 | C8 | 150.2° | 180.0° |
| C12 | C6 | C7 | HC7 | 29.8° | 0.0° |
| C7 | C6 | C12 | C13 | 87.0° | 90.0° |
| C7 | C6 | C12 | H121 | 38.2° | 30.1° |
| C7 | C6 | C12 | H122 | 147.8° | 150.0° |
| C6 | C7 | C8 | HC7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C11 | 141.5° | 180.0° |
| C13 | C12 | H121 | H122 | 112.4° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.1° |
| C12 | C13 | H131 | H132 | 102.5° | 120.1° |
| C12 | C13 | C14 | H141 | 54.7° | 180.0° |
| C12 | C13 | C14 | H142 | 180.0° | 60.0° |
| C12 | C13 | C14 | H143 | 54.7° | 60.0° |
| H121 | C12 | C13 | C14 | 34.1° | 60.0° |
| H121 | C12 | C13 | H131 | 91.2° | 180.0° |
| H121 | C12 | C13 | H132 | 159.4° | 60.0° |
| H122 | C12 | C13 | C14 | 143.6° | 60.0° |
| H122 | C12 | C13 | H131 | 18.3° | 59.9° |
| H122 | C12 | C13 | H132 | 91.1° | 180.0° |
| C14 | C13 | H131 | H132 | 102.6° | 119.9° |
| C13 | C14 | H141 | H142 | 154.9° | 120.1° |
| C13 | C14 | H141 | H143 | 102.6° | 120.0° |
| C13 | C14 | H142 | H143 | 125.3° | 120.0° |
| H131 | C13 | C14 | H141 | 180.0° | 60.0° |
| H131 | C13 | C14 | H142 | 54.7° | 60.0° |
| H131 | C13 | C14 | H143 | 70.6° | 180.0° |
| H132 | C13 | C14 | H141 | 70.6° | 59.9° |
| H132 | C13 | C14 | H142 | 54.7° | 180.0° |
| H132 | C13 | C14 | H143 | 180.0° | 60.1° |
| H141 | C14 | H142 | H143 | 109.4° | 119.9° |
| C7 | C8 | C11 | C15 | 160.3° | 90.0° |
| C7 | C8 | C11 | H111 | 35.1° | 149.9° |
| C7 | C8 | C11 | H112 | 74.4° | 29.9° |
| HC7 | C7 | C8 | C11 | 38.5° | 0.0° |
| C8 | C11 | C15 | H111 | 125.3° | 120.0° |
| C8 | C11 | C15 | H112 | 125.3° | 120.0° |
| C8 | C11 | H111 | H112 | 110.2° | 120.0° |
| C8 | C11 | C15 | O3 | 69.6° | 0.0° |
| C8 | C11 | C15 | O2 | 54.7° | 180.0° |
| C15 | C11 | H111 | H112 | 110.2° | 120.0° |
| C11 | C15 | O3 | O2 | 124.3° | 180.0° |
| C11 | C15 | O2 | HO2 | 180.0° | 179.9° |
| H111 | C11 | C15 | O3 | 55.7° | 120.0° |
| H111 | C11 | C15 | O2 | 180.0° | 60.0° |
| H112 | C11 | C15 | O3 | 165.2° | 120.0° |
| H112 | C11 | C15 | O2 | 70.6° | 60.0° |
| O3 | C15 | O2 | HO2 | 60.9° | 0.1° |
