5XP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C13 | sing | 1.51Å | 1.52Å | |
| C39 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| N7 | N8 | doub | 1.29Å | 1.29Å | Aromatic |
| N7 | C6 | sing | 1.34Å | 1.36Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| O3 | N4 | sing | 1.21Å | 1.44Å | Aromatic |
| O3 | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C11 | sing | 1.51Å | 1.53Å | |
| N4 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C2 | sing | 1.48Å | 1.42Å | |
| C6 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| N9 | C11 | sing | 1.46Å | 1.44Å | |
| N9 | N10 | sing | 1.29Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.34Å | Aromatic |
| C5 | C1 | sing | 1.42Å | 1.38Å | Aromatic |
| C5 | O23 | sing | 1.36Å | 1.34Å | |
| C1 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| N29 | C25 | sing | 1.47Å | 1.48Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | O28 | doub | 1.21Å | 1.24Å | |
| C26 | O27 | sing | 1.34Å | 1.25Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| O27 | H6 | sing | 0.97Å | 0.95Å | |
| N29 | H291 | sing | 1.01Å | 1.00Å | |
| N29 | H292 | sing | 1.01Å | 1.00Å | |
| C39 | H1 | sing | 1.09Å | 1.10Å | |
| C39 | H26 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| O23 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C39 | N1 | 111.9° | 109.4° |
| C39 | C13 | C12 | 117.9° | 120.1° |
| C39 | C13 | C14 | 122.4° | 120.0° |
| C13 | C39 | H1 | 108.9° | 109.5° |
| C13 | C39 | H26 | 108.9° | 109.5° |
| N1 | C39 | H1 | 108.8° | 109.5° |
| N1 | C39 | H26 | 108.9° | 109.5° |
| C39 | N1 | H2 | 109.5° | 111.0° |
| C39 | N1 | H4 | 109.5° | 111.0° |
| C13 | C12 | C17 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C13 | C12 | H12 | 120.2° | 119.9° |
| C12 | C17 | C16 | 120.1° | 120.0° |
| C17 | C12 | H12 | 120.2° | 120.1° |
| C12 | C17 | H17 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| N8 | N7 | C6 | 103.1° | 107.2° |
| N7 | N8 | N9 | 107.3° | 109.0° |
| N7 | C6 | C2 | 121.7° | 126.7° |
| N7 | C6 | N10 | 117.7° | 106.6° |
| N8 | N9 | C11 | 121.7° | 125.4° |
| N8 | N9 | N10 | 114.3° | 109.4° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | C11 | 123.7° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C16 | C15 | C11 | 117.2° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| N4 | O3 | C2 | 107.5° | 111.6° |
| O3 | N4 | C5 | 102.0° | 111.8° |
| O3 | C2 | C6 | 120.3° | 126.9° |
| O3 | C2 | C1 | 111.1° | 106.3° |
| C15 | C11 | N9 | 109.9° | 109.5° |
| C15 | C11 | H112 | 109.3° | 109.5° |
| C15 | C11 | H111 | 109.4° | 109.4° |
| N4 | C5 | C1 | 116.0° | 106.5° |
| N4 | C5 | O23 | 124.3° | 126.7° |
| C2 | C6 | N10 | 120.6° | 126.7° |
| C6 | C2 | C1 | 128.7° | 126.9° |
| C6 | N10 | N9 | 97.4° | 107.8° |
| C11 | N9 | N10 | 124.0° | 125.3° |
| N9 | C11 | H112 | 109.4° | 109.5° |
| N9 | C11 | H111 | 109.4° | 109.5° |
| C2 | C1 | C5 | 103.4° | 103.8° |
| C2 | C1 | C24 | 135.0° | 128.1° |
| C1 | C5 | O23 | 119.8° | 126.8° |
| C5 | C1 | C24 | 121.6° | 128.1° |
| C5 | O23 | H3 | 109.5° | 114.0° |
| C1 | C24 | C25 | 112.7° | 109.4° |
| C1 | C24 | H242 | 108.6° | 109.5° |
| C1 | C24 | H241 | 108.7° | 109.4° |
| C24 | C25 | N29 | 111.0° | 109.5° |
| C24 | C25 | C26 | 112.9° | 109.4° |
| C25 | C24 | H242 | 108.7° | 109.5° |
| C25 | C24 | H241 | 108.6° | 109.5° |
| C24 | C25 | H25 | 108.0° | 109.5° |
| N29 | C25 | C26 | 107.7° | 109.4° |
| N29 | C25 | H25 | 108.9° | 109.5° |
| C25 | N29 | H291 | 109.5° | 111.0° |
| C25 | N29 | H292 | 109.5° | 111.0° |
| C25 | C26 | O28 | 116.9° | 120.0° |
| C25 | C26 | O27 | 118.6° | 120.0° |
| C26 | C25 | H25 | 108.3° | 109.4° |
| O28 | C26 | O27 | 124.4° | 120.0° |
| C26 | O27 | H6 | 109.5° | 117.0° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H291 | N29 | H292 | 109.5° | 111.0° |
| H1 | C39 | H26 | 109.4° | 109.5° |
| H2 | N1 | H4 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C39 | N1 | H1 | 120.4° | 120.0° |
| C13 | C39 | N1 | H26 | 120.4° | 119.9° |
| C39 | C13 | C12 | C14 | 179.7° | 179.9° |
| C39 | C13 | C12 | C17 | 179.1° | 179.9° |
| C39 | C13 | C14 | C15 | 179.3° | 180.0° |
| C39 | C13 | C12 | H12 | 0.9° | 0.3° |
| C39 | C13 | C14 | H14 | 0.7° | 0.0° |
| C13 | C39 | H1 | H26 | 118.9° | 120.0° |
| C13 | C39 | N1 | H2 | 180.0° | 56.1° |
| C13 | C39 | N1 | H4 | 60.0° | 180.0° |
| N1 | C39 | C13 | C12 | 100.9° | 90.0° |
| N1 | C39 | C13 | C14 | 78.8° | 90.1° |
| N1 | C39 | H1 | H26 | 118.9° | 120.0° |
| C39 | N1 | H2 | H4 | 120.0° | 123.9° |
| C13 | C12 | C17 | H12 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.3° | 0.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C12 | C13 | C14 | H14 | 179.0° | 180.0° |
| C13 | C12 | C17 | H17 | 179.7° | 180.0° |
| C12 | C13 | C39 | H1 | 138.8° | 150.0° |
| C12 | C13 | C39 | H26 | 19.5° | 30.0° |
| C17 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.8° | 0.0° |
| C12 | C17 | C16 | H16 | 179.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | C11 | 179.6° | 180.0° |
| C14 | C13 | C12 | H12 | 178.8° | 179.8° |
| C14 | C13 | C39 | H1 | 41.5° | 29.9° |
| C14 | C13 | C39 | H26 | 160.8° | 150.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C11 | 179.5° | 180.0° |
| C16 | C17 | C12 | H12 | 179.7° | 179.8° |
| N8 | N7 | C6 | C2 | 179.3° | 180.0° |
| N8 | N7 | C6 | N10 | 0.1° | 0.3° |
| N7 | N8 | N9 | C11 | 178.8° | 180.0° |
| N7 | N8 | N9 | N10 | 1.8° | 0.3° |
| C6 | N7 | N8 | N9 | 1.1° | 0.0° |
| N7 | C6 | C2 | O3 | 16.3° | 179.7° |
| N7 | C6 | C2 | N10 | 179.4° | 179.7° |
| N7 | C6 | N10 | N9 | 0.9° | 0.4° |
| N7 | C6 | C2 | C1 | 163.9° | 0.3° |
| N8 | N9 | C11 | C15 | 24.5° | 90.0° |
| N8 | N9 | N10 | C6 | 1.6° | 0.4° |
| N8 | N9 | C11 | N10 | 179.4° | 179.7° |
| N8 | N9 | C11 | H112 | 144.6° | 150.0° |
| N8 | N9 | C11 | H111 | 95.6° | 29.9° |
| C14 | C15 | C16 | C11 | 179.6° | 180.0° |
| C14 | C15 | C11 | N9 | 86.3° | 90.0° |
| C14 | C15 | C11 | H112 | 33.7° | 30.0° |
| C14 | C15 | C11 | H111 | 153.6° | 150.0° |
| C14 | C15 | C16 | H16 | 179.1° | 180.0° |
| C16 | C15 | C11 | N9 | 93.3° | 90.0° |
| C16 | C15 | C11 | H112 | 146.6° | 150.0° |
| C16 | C15 | C11 | H111 | 26.8° | 30.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| N4 | O3 | C2 | C6 | 179.7° | 180.0° |
| N4 | O3 | C2 | C1 | 0.1° | 0.0° |
| O3 | N4 | C5 | C1 | 0.4° | 0.4° |
| O3 | N4 | C5 | O23 | 179.9° | 180.0° |
| C2 | O3 | N4 | C5 | 0.3° | 0.3° |
| O3 | C2 | C6 | C1 | 179.8° | 180.0° |
| O3 | C2 | C6 | N10 | 164.3° | 0.0° |
| O3 | C2 | C1 | C5 | 0.1° | 0.2° |
| O3 | C2 | C1 | C24 | 178.4° | 180.0° |
| C15 | C11 | N9 | H112 | 120.1° | 120.0° |
| C15 | C11 | N9 | H111 | 120.1° | 119.9° |
| C15 | C11 | N9 | N10 | 156.1° | 89.7° |
| C15 | C11 | H112 | H111 | 119.8° | 120.0° |
| C11 | C15 | C14 | H14 | 0.4° | 0.0° |
| C11 | C15 | C16 | H16 | 0.5° | 0.0° |
| N4 | C5 | C1 | C2 | 0.3° | 0.4° |
| N4 | C5 | C1 | O23 | 179.7° | 179.6° |
| N4 | C5 | C1 | C24 | 178.5° | 179.8° |
| N4 | C5 | O23 | H3 | 0.0° | 90.0° |
| C2 | C6 | N10 | N9 | 179.7° | 179.8° |
| C6 | C2 | C1 | C5 | 179.9° | 179.7° |
| C6 | C2 | C1 | C24 | 1.3° | 0.0° |
| C6 | N10 | N9 | C11 | 179.0° | 179.8° |
| N10 | C6 | C2 | C1 | 15.5° | 180.0° |
| N9 | C11 | H112 | H111 | 119.8° | 120.0° |
| N10 | N9 | C11 | H112 | 36.1° | 30.3° |
| N10 | N9 | C11 | H111 | 83.8° | 150.4° |
| C2 | C1 | C5 | C24 | 178.8° | 179.8° |
| C2 | C1 | C5 | O23 | 180.0° | 180.0° |
| C2 | C1 | C24 | C25 | 95.5° | 90.0° |
| C2 | C1 | C24 | H242 | 144.0° | 150.0° |
| C2 | C1 | C24 | H241 | 25.0° | 30.0° |
| C5 | C1 | C24 | C25 | 86.1° | 90.3° |
| C5 | C1 | C24 | H242 | 34.4° | 29.7° |
| C5 | C1 | C24 | H241 | 153.4° | 149.7° |
| C1 | C5 | O23 | H3 | 179.7° | 90.5° |
| O23 | C5 | C1 | C24 | 1.2° | 0.3° |
| C1 | C24 | C25 | H242 | 120.5° | 120.0° |
| C1 | C24 | C25 | H241 | 120.5° | 119.9° |
| C1 | C24 | C25 | N29 | 93.6° | 65.0° |
| C1 | C24 | C25 | C26 | 145.4° | 175.0° |
| C1 | C24 | H242 | H241 | 118.5° | 120.0° |
| C1 | C24 | C25 | H25 | 25.7° | 55.1° |
| C24 | C25 | N29 | C26 | 124.0° | 119.9° |
| C24 | C25 | N29 | H25 | 118.8° | 120.1° |
| C24 | C25 | C26 | H25 | 119.6° | 120.0° |
| C24 | C25 | C26 | O28 | 47.1° | 100.0° |
| C24 | C25 | C26 | O27 | 136.1° | 80.0° |
| C25 | C24 | H242 | H241 | 118.5° | 120.1° |
| C24 | C25 | N29 | H291 | 180.0° | 176.1° |
| C24 | C25 | N29 | H292 | 60.0° | 60.0° |
| N29 | C25 | C26 | H25 | 117.6° | 120.0° |
| N29 | C25 | C26 | O28 | 169.9° | 20.0° |
| N29 | C25 | C26 | O27 | 13.3° | 160.0° |
| N29 | C25 | C24 | H242 | 145.9° | 175.0° |
| N29 | C25 | C24 | H241 | 26.9° | 54.9° |
| C25 | N29 | H291 | H292 | 120.0° | 124.0° |
| C25 | C26 | O28 | O27 | 176.6° | 180.0° |
| C26 | C25 | C24 | H242 | 24.9° | 55.0° |
| C26 | C25 | C24 | H241 | 94.1° | 65.1° |
| C25 | C26 | O27 | H6 | 176.5° | 180.0° |
| C26 | C25 | N29 | H291 | 56.0° | 64.0° |
| C26 | C25 | N29 | H292 | 64.0° | 60.0° |
| O28 | C26 | C25 | H25 | 72.4° | 140.0° |
| O28 | C26 | O27 | H6 | 0.0° | 0.0° |
| O27 | C26 | C25 | H25 | 104.3° | 40.0° |
| H12 | C12 | C17 | H17 | 0.3° | 0.2° |
| H16 | C16 | C17 | H17 | 0.8° | 0.0° |
| H242 | C24 | C25 | H25 | 94.8° | 64.9° |
| H241 | C24 | C25 | H25 | 146.2° | 175.0° |
| H25 | C25 | N29 | H291 | 61.2° | 55.9° |
| H25 | C25 | N29 | H292 | 178.7° | 179.9° |
| H1 | C39 | N1 | H2 | 59.6° | 63.9° |
| H1 | C39 | N1 | H4 | 179.6° | 60.0° |
| H26 | C39 | N1 | H2 | 59.6° | 176.1° |
| H26 | C39 | N1 | H4 | 60.4° | 60.0° |
