DPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.32Å | 1.38Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C4 | N3 | sing | 1.40Å | 1.35Å | |
| C5 | C16 | sing | 1.51Å | 1.53Å | |
| C5 | S1 | sing | 1.76Å | 1.74Å | |
| O21 | P19 | sing | 1.61Å | 1.48Å | |
| O21 | HOL | sing | 0.97Å | 0.95Å | |
| O22 | P23 | sing | 1.61Å | 1.56Å | |
| O22 | P19 | sing | 1.61Å | 1.59Å | |
| O26 | P23 | sing | 1.61Å | 1.50Å | |
| O26 | HOQ | sing | 0.97Å | 0.95Å | |
| O25 | P23 | doub | 1.48Å | 1.44Å | |
| O24 | P23 | sing | 1.61Å | 1.49Å | |
| O24 | HOO | sing | 0.97Å | 0.95Å | |
| P19 | O20 | doub | 1.48Å | 1.44Å | |
| P19 | O18 | sing | 1.61Å | 1.64Å | |
| O18 | C17 | sing | 1.43Å | 1.45Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C16 | O27 | sing | 1.43Å | 1.34Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| N3 | C6 | sing | 1.47Å | 1.56Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O27 | HOR | sing | 0.97Å | 0.95Å | |
| S1 | HS1 | sing | 1.35Å | 0.95Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N13 | sing | 1.38Å | 1.34Å | |
| N9 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.46Å | |
| N11 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N13 | HND1 | sing | 0.97Å | 1.02Å | |
| N13 | HND2 | sing | 0.97Å | 1.02Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C15 | 123.4° | 120.0° |
| C5 | C4 | N3 | 115.3° | 120.0° |
| C4 | C5 | C16 | 128.7° | 120.1° |
| C4 | C5 | S1 | 113.8° | 120.0° |
| C15 | C4 | N3 | 121.3° | 120.0° |
| C4 | C15 | H151 | 123.4° | 109.5° |
| C4 | C15 | H152 | 107.3° | 109.5° |
| C4 | C15 | H153 | 107.3° | 109.5° |
| C4 | N3 | C6 | 120.4° | 120.0° |
| C4 | N3 | HN3 | 108.4° | 120.0° |
| C16 | C5 | S1 | 117.4° | 120.0° |
| C5 | C16 | C17 | 112.6° | 109.5° |
| C5 | C16 | O27 | 108.6° | 109.5° |
| C5 | C16 | H16 | 112.1° | 109.4° |
| C5 | S1 | HS1 | 113.8° | 100.0° |
| P19 | O21 | HOL | 115.1° | 106.7° |
| O21 | P19 | O22 | 115.1° | 109.5° |
| O21 | P19 | O20 | 110.7° | 109.4° |
| O21 | P19 | O18 | 100.2° | 109.5° |
| P23 | O22 | P19 | 143.1° | 106.9° |
| O22 | P23 | O26 | 102.0° | 109.5° |
| O22 | P23 | O25 | 113.8° | 109.4° |
| O22 | P23 | O24 | 99.7° | 109.5° |
| O22 | P19 | O20 | 115.5° | 109.4° |
| O22 | P19 | O18 | 105.3° | 109.6° |
| P23 | O26 | HOQ | 102.1° | 106.8° |
| O26 | P23 | O25 | 109.7° | 109.5° |
| O26 | P23 | O24 | 112.3° | 109.5° |
| O25 | P23 | O24 | 117.9° | 109.4° |
| P23 | O24 | HOO | 99.7° | 106.8° |
| O20 | P19 | O18 | 108.5° | 109.5° |
| P19 | O18 | C17 | 117.9° | 106.9° |
| O18 | C17 | C16 | 104.4° | 109.5° |
| O18 | C17 | H171 | 114.2° | 109.6° |
| O18 | C17 | H172 | 114.1° | 109.4° |
| C16 | C17 | H171 | 114.1° | 109.5° |
| C16 | C17 | H172 | 114.1° | 109.4° |
| C17 | C16 | O27 | 119.0° | 109.5° |
| C17 | C16 | H16 | 99.6° | 109.4° |
| H171 | C17 | H172 | 96.3° | 109.5° |
| O27 | C16 | H16 | 104.3° | 109.4° |
| C16 | O27 | HOR | 108.6° | 106.8° |
| H151 | C15 | H152 | 107.2° | 109.5° |
| H151 | C15 | H153 | 107.3° | 109.4° |
| H152 | C15 | H153 | 102.5° | 109.4° |
| C6 | N3 | HN3 | 108.2° | 120.0° |
| N3 | C6 | C7 | 113.1° | 109.5° |
| N3 | C6 | H61 | 110.9° | 109.5° |
| N3 | C6 | H62 | 110.9° | 109.5° |
| C7 | C6 | H61 | 110.8° | 109.5° |
| C7 | C6 | H62 | 110.8° | 109.4° |
| C6 | C7 | C8 | 122.9° | 120.9° |
| C6 | C7 | C12 | 121.4° | 120.8° |
| H61 | C6 | H62 | 99.4° | 109.4° |
| C8 | C7 | C12 | 115.7° | 118.3° |
| C7 | C8 | N9 | 121.0° | 119.0° |
| C7 | C8 | N13 | 121.3° | 120.5° |
| C7 | C12 | N11 | 121.7° | 119.2° |
| C7 | C12 | H12 | 119.4° | 120.4° |
| N9 | C8 | N13 | 117.7° | 120.5° |
| C8 | N9 | C10 | 118.9° | 120.6° |
| C8 | N13 | HND1 | 121.2° | 120.1° |
| C8 | N13 | HND2 | 108.0° | 120.1° |
| N9 | C10 | N11 | 122.7° | 121.9° |
| N9 | C10 | C14 | 120.2° | 119.0° |
| N11 | C10 | C14 | 117.0° | 119.1° |
| C10 | N11 | C12 | 118.5° | 121.0° |
| C10 | C14 | H141 | 120.2° | 109.5° |
| C10 | C14 | H142 | 108.4° | 109.5° |
| C10 | C14 | H143 | 108.4° | 109.4° |
| N11 | C12 | H12 | 119.0° | 120.4° |
| HND1 | N13 | HND2 | 108.0° | 119.9° |
| H141 | C14 | H142 | 108.3° | 109.5° |
| H141 | C14 | H143 | 108.3° | 109.5° |
| H142 | C14 | H143 | 101.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C15 | N3 | 178.6° | 180.0° |
| C4 | C5 | C16 | S1 | 177.2° | 179.9° |
| C4 | C5 | C16 | C17 | 122.5° | 115.4° |
| C4 | C5 | C16 | O27 | 103.5° | 124.5° |
| C4 | C5 | C16 | H16 | 11.3° | 4.6° |
| C5 | C4 | C15 | H151 | 180.0° | 2.5° |
| C5 | C4 | C15 | H152 | 54.8° | 122.5° |
| C5 | C4 | C15 | H153 | 54.7° | 117.5° |
| C5 | C4 | N3 | C6 | 179.9° | 172.5° |
| C5 | C4 | N3 | HN3 | 54.7° | 7.5° |
| C4 | C5 | S1 | HS1 | 180.0° | 6.2° |
| C15 | C4 | C5 | C16 | 0.8° | 12.3° |
| C15 | C4 | C5 | S1 | 178.1° | 167.6° |
| C4 | C15 | H151 | H152 | 125.3° | 120.1° |
| C4 | C15 | H151 | H153 | 125.3° | 120.0° |
| C4 | C15 | H152 | H153 | 112.8° | 120.0° |
| C15 | C4 | N3 | C6 | 1.2° | 7.4° |
| C15 | C4 | N3 | HN3 | 124.0° | 172.5° |
| N3 | C4 | C5 | C16 | 179.4° | 167.7° |
| N3 | C4 | C5 | S1 | 3.3° | 12.4° |
| N3 | C4 | C15 | H151 | 1.4° | 177.5° |
| N3 | C4 | C15 | H152 | 123.8° | 57.4° |
| N3 | C4 | C15 | H153 | 126.7° | 62.5° |
| C4 | N3 | C6 | HN3 | 125.3° | 180.0° |
| C4 | N3 | C6 | C7 | 92.4° | 174.9° |
| C4 | N3 | C6 | H61 | 32.8° | 65.1° |
| C4 | N3 | C6 | H62 | 142.3° | 55.0° |
| C5 | C16 | C17 | O18 | 165.8° | 180.0° |
| C5 | C16 | C17 | O27 | 128.8° | 120.1° |
| C5 | C16 | C17 | H16 | 118.9° | 119.9° |
| C5 | C16 | C17 | H171 | 68.9° | 59.9° |
| C5 | C16 | C17 | H172 | 40.5° | 60.1° |
| C5 | C16 | O27 | H16 | 119.7° | 120.0° |
| C5 | C16 | O27 | HOR | 179.9° | 60.1° |
| C16 | C5 | S1 | HS1 | 2.4° | 173.7° |
| S1 | C5 | C16 | C17 | 60.2° | 64.7° |
| S1 | C5 | C16 | O27 | 73.8° | 55.4° |
| S1 | C5 | C16 | H16 | 171.5° | 175.4° |
| O21 | P19 | O22 | P23 | 39.7° | 59.9° |
| O21 | P19 | O22 | O20 | 131.0° | 119.9° |
| O21 | P19 | O22 | O18 | 109.3° | 120.1° |
| O21 | P19 | O20 | O18 | 109.0° | 120.0° |
| O21 | P19 | O18 | C17 | 171.3° | 59.9° |
| HOL | O21 | P19 | O22 | 180.0° | 60.1° |
| HOL | O21 | P19 | O20 | 46.7° | 180.0° |
| HOL | O21 | P19 | O18 | 67.6° | 60.1° |
| O22 | P23 | O26 | O25 | 120.9° | 120.0° |
| O22 | P23 | O26 | O24 | 105.9° | 120.1° |
| O22 | P23 | O26 | HOQ | 180.0° | 180.0° |
| O22 | P23 | O25 | O24 | 116.2° | 119.9° |
| O22 | P23 | O24 | HOO | 180.0° | 60.1° |
| P23 | O22 | P19 | O20 | 170.7° | 60.0° |
| P23 | O22 | P19 | O18 | 69.6° | 180.0° |
| P19 | O22 | P23 | O26 | 89.5° | 180.0° |
| P19 | O22 | P23 | O25 | 152.4° | 60.0° |
| P19 | O22 | P23 | O24 | 25.9° | 59.9° |
| O22 | P19 | O20 | O18 | 117.9° | 120.1° |
| O22 | P19 | O18 | C17 | 68.9° | 179.9° |
| O26 | P23 | O25 | O24 | 130.2° | 120.0° |
| O26 | P23 | O24 | HOO | 72.6° | 60.0° |
| HOQ | O26 | P23 | O25 | 59.1° | 60.0° |
| HOQ | O26 | P23 | O24 | 74.1° | 59.9° |
| O25 | P23 | O24 | HOO | 56.4° | 180.0° |
| O20 | P19 | O18 | C17 | 55.3° | 60.0° |
| P19 | O18 | C17 | C16 | 163.5° | 180.0° |
| P19 | O18 | C17 | H171 | 38.2° | 59.9° |
| P19 | O18 | C17 | H172 | 71.3° | 60.0° |
| O18 | C17 | C16 | H171 | 125.3° | 120.1° |
| O18 | C17 | C16 | H172 | 125.2° | 119.9° |
| O18 | C17 | H171 | H172 | 120.0° | 120.0° |
| O18 | C17 | C16 | O27 | 65.4° | 59.9° |
| O18 | C17 | C16 | H16 | 46.9° | 60.1° |
| C16 | C17 | H171 | H172 | 120.0° | 119.9° |
| C17 | C16 | O27 | H16 | 109.8° | 119.9° |
| C17 | C16 | O27 | HOR | 49.5° | 60.0° |
| H171 | C17 | C16 | O27 | 59.9° | 180.0° |
| H171 | C17 | C16 | H16 | 172.2° | 60.0° |
| H172 | C17 | C16 | O27 | 169.3° | 60.0° |
| H172 | C17 | C16 | H16 | 78.3° | NaN° |
| H16 | C16 | O27 | HOR | 60.2° | 180.0° |
| H151 | C15 | H152 | H153 | 112.7° | 120.0° |
| N3 | C6 | C7 | H61 | 125.3° | 120.1° |
| N3 | C6 | C7 | H62 | 125.3° | 120.0° |
| N3 | C6 | H61 | H62 | 116.8° | 120.1° |
| N3 | C6 | C7 | C8 | 58.7° | 82.5° |
| N3 | C6 | C7 | C12 | 122.6° | 97.8° |
| HN3 | N3 | C6 | C7 | 32.8° | 5.1° |
| HN3 | N3 | C6 | H61 | 158.1° | 114.9° |
| HN3 | N3 | C6 | H62 | 92.4° | 125.1° |
| C7 | C6 | H61 | H62 | 116.7° | 119.9° |
| C6 | C7 | C8 | C12 | 178.8° | 179.7° |
| C6 | C7 | C8 | N9 | 179.6° | 179.7° |
| C6 | C7 | C8 | N13 | 2.6° | 0.3° |
| C6 | C7 | C12 | N11 | 172.6° | 180.0° |
| C6 | C7 | C12 | H12 | 7.4° | 0.0° |
| H61 | C6 | C7 | C8 | 176.0° | 157.5° |
| H61 | C6 | C7 | C12 | 2.7° | 22.2° |
| H62 | C6 | C7 | C8 | 66.6° | 37.5° |
| H62 | C6 | C7 | C12 | 112.1° | 142.2° |
| C7 | C8 | N9 | N13 | 177.9° | 179.4° |
| C7 | C8 | N9 | C10 | 0.1° | 0.5° |
| C8 | C7 | C12 | N11 | 6.2° | 0.3° |
| C8 | C7 | C12 | H12 | 173.8° | 179.7° |
| C7 | C8 | N13 | HND1 | 180.0° | 179.4° |
| C7 | C8 | N13 | HND2 | 54.7° | 0.5° |
| C12 | C7 | C8 | N9 | 0.8° | 0.6° |
| C12 | C7 | C8 | N13 | 178.6° | 180.0° |
| C7 | C12 | N11 | C10 | 13.8° | 0.0° |
| C7 | C12 | N11 | H12 | 180.0° | 180.0° |
| C8 | N9 | C10 | N11 | 8.1° | 0.3° |
| C8 | N9 | C10 | C14 | 175.3° | 179.7° |
| N9 | C8 | N13 | HND1 | 2.1° | 0.0° |
| N9 | C8 | N13 | HND2 | 123.2° | 179.9° |
| N13 | C8 | N9 | C10 | 177.8° | 180.0° |
| C8 | N13 | HND1 | HND2 | 125.3° | 179.9° |
| N9 | C10 | N11 | C14 | 176.8° | 180.0° |
| N9 | C10 | N11 | C12 | 14.9° | 0.0° |
| N9 | C10 | C14 | H141 | 180.0° | 90.0° |
| N9 | C10 | C14 | H142 | 54.8° | 30.1° |
| N9 | C10 | C14 | H143 | 54.7° | 150.0° |
| C10 | N11 | C12 | H12 | 166.3° | 180.0° |
| N11 | C10 | C14 | H141 | 3.1° | 90.0° |
| N11 | C10 | C14 | H142 | 122.1° | 149.9° |
| N11 | C10 | C14 | H143 | 128.4° | 30.0° |
| C14 | C10 | N11 | C12 | 168.3° | 180.0° |
| C10 | C14 | H141 | H142 | 125.2° | 120.1° |
| C10 | C14 | H141 | H143 | 125.3° | 120.0° |
| C10 | C14 | H142 | H143 | 114.1° | 119.9° |
| H141 | C14 | H142 | H143 | 114.0° | 120.0° |
