79F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O12 | sing | 1.45Å | 1.46Å | |
| O12 | C13 | sing | 1.35Å | 1.33Å | |
| O14 | C13 | doub | 1.22Å | 1.21Å | |
| C13 | N15 | sing | 1.35Å | 1.35Å | |
| N15 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | P18 | sing | 1.82Å | 1.81Å | |
| O19 | P18 | doub | 1.48Å | 1.52Å | |
| O20 | P18 | sing | 1.61Å | 1.50Å | |
| P18 | N21 | sing | 1.68Å | 1.68Å | |
| O43 | C41 | doub | 1.21Å | 1.27Å | |
| O42 | C41 | sing | 1.34Å | 1.25Å | |
| C41 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | N25 | sing | 1.46Å | 1.46Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| N21 | C23 | sing | 1.47Å | 1.47Å | |
| N25 | C24 | sing | 1.35Å | 1.34Å | |
| C24 | O45 | doub | 1.21Å | 1.23Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C47 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C28 | C33 | sing | 1.53Å | 1.55Å | |
| C47 | O50 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| N25 | H5 | sing | 0.97Å | 1.00Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C33 | H8 | sing | 1.09Å | 1.10Å | |
| C33 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| O20 | H16 | sing | 0.97Å | 0.95Å | |
| N21 | H17 | sing | 1.01Å | 1.00Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C47 | H19 | sing | 1.09Å | 1.10Å | |
| C47 | H20 | sing | 1.09Å | 1.10Å | |
| O50 | H21 | sing | 0.97Å | 0.95Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| O42 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 121.2° | 120.0° |
| C5 | C6 | C8 | 120.3° | 120.0° |
| C6 | C5 | H12 | 119.4° | 120.0° |
| C5 | C6 | H13 | 119.8° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.0° |
| C5 | C4 | H11 | 120.6° | 120.0° |
| C4 | C5 | H12 | 119.4° | 120.0° |
| C6 | C8 | C9 | 119.7° | 120.0° |
| C6 | C8 | C2 | 118.5° | 120.0° |
| C8 | C6 | H13 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.1° |
| C4 | C3 | H2 | 120.2° | 120.0° |
| C3 | C4 | H11 | 120.7° | 120.1° |
| C9 | C8 | C2 | 121.7° | 120.0° |
| C8 | C9 | O12 | 97.3° | 109.5° |
| C8 | C9 | H3 | 112.4° | 109.5° |
| C8 | C9 | H4 | 112.4° | 109.5° |
| C8 | C2 | C3 | 121.7° | 120.0° |
| C8 | C2 | H1 | 119.1° | 120.0° |
| C3 | C2 | H1 | 119.1° | 120.1° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| C9 | O12 | C13 | 112.7° | 117.0° |
| O12 | C9 | H3 | 112.4° | 109.5° |
| O12 | C9 | H4 | 112.4° | 109.5° |
| O12 | C13 | O14 | 122.1° | 120.0° |
| O12 | C13 | N15 | 111.8° | 120.0° |
| O14 | C13 | N15 | 126.1° | 120.0° |
| C13 | N15 | C17 | 119.8° | 120.0° |
| C13 | N15 | H22 | 120.1° | 120.0° |
| N15 | C17 | P18 | 110.2° | 109.5° |
| N15 | C17 | H14 | 109.3° | 109.5° |
| N15 | C17 | H15 | 109.3° | 109.5° |
| C17 | N15 | H22 | 120.1° | 120.0° |
| C17 | P18 | O19 | 110.2° | 109.5° |
| C17 | P18 | O20 | 110.3° | 109.5° |
| C17 | P18 | N21 | 103.3° | 109.5° |
| P18 | C17 | H14 | 109.3° | 109.5° |
| P18 | C17 | H15 | 109.3° | 109.5° |
| O19 | P18 | O20 | 111.9° | 109.5° |
| O19 | P18 | N21 | 107.0° | 109.5° |
| O20 | P18 | N21 | 113.7° | 109.5° |
| P18 | O20 | H16 | 109.5° | 114.0° |
| P18 | N21 | C23 | 121.7° | 111.0° |
| P18 | N21 | H17 | 106.3° | 111.0° |
| O43 | C41 | O42 | 122.0° | 120.0° |
| O43 | C41 | C26 | 120.5° | 120.0° |
| O42 | C41 | C26 | 117.5° | 120.0° |
| C41 | O42 | H28 | 109.5° | 117.0° |
| C41 | C26 | N25 | 108.1° | 109.5° |
| C41 | C26 | C27 | 115.3° | 109.5° |
| C41 | C26 | H23 | 107.0° | 109.5° |
| N25 | C26 | C27 | 111.7° | 109.5° |
| C26 | N25 | C24 | 115.0° | 120.0° |
| C26 | N25 | H5 | 122.5° | 120.0° |
| N25 | C26 | H23 | 107.7° | 109.5° |
| C26 | C27 | C28 | 114.0° | 109.5° |
| C26 | C27 | H6 | 108.3° | 109.5° |
| C26 | C27 | H7 | 108.3° | 109.5° |
| C27 | C26 | H23 | 106.7° | 109.5° |
| N21 | C23 | C24 | 112.8° | 109.5° |
| N21 | C23 | C47 | 109.5° | 109.5° |
| C23 | N21 | H17 | 106.3° | 111.0° |
| N21 | C23 | H18 | 108.6° | 109.5° |
| N25 | C24 | O45 | 123.4° | 120.0° |
| N25 | C24 | C23 | 117.5° | 120.0° |
| C24 | N25 | H5 | 122.5° | 120.0° |
| O45 | C24 | C23 | 119.1° | 120.0° |
| C24 | C23 | C47 | 109.9° | 109.5° |
| C24 | C23 | H18 | 108.1° | 109.4° |
| C23 | C47 | O50 | 107.9° | 109.4° |
| C47 | C23 | H18 | 107.8° | 109.5° |
| C23 | C47 | H19 | 109.9° | 109.5° |
| C23 | C47 | H20 | 109.9° | 109.4° |
| C27 | C28 | C29 | 109.2° | 109.5° |
| C27 | C28 | C33 | 111.9° | 109.5° |
| C28 | C27 | H6 | 108.3° | 109.5° |
| C28 | C27 | H7 | 108.3° | 109.5° |
| C27 | C28 | H24 | 109.7° | 109.5° |
| C29 | C28 | C33 | 106.6° | 109.4° |
| C29 | C28 | H24 | 109.7° | 109.5° |
| C28 | C29 | H25 | 109.5° | 109.4° |
| C28 | C29 | H26 | 109.5° | 109.4° |
| C28 | C29 | H27 | 109.5° | 109.5° |
| C28 | C33 | H8 | 109.5° | 109.5° |
| C28 | C33 | H9 | 109.5° | 109.5° |
| C28 | C33 | H10 | 109.5° | 109.4° |
| C33 | C28 | H24 | 109.7° | 109.5° |
| O50 | C47 | H19 | 109.9° | 109.5° |
| O50 | C47 | H20 | 109.9° | 109.5° |
| C47 | O50 | H21 | 109.5° | 113.9° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H6 | C27 | H7 | 109.5° | 109.4° |
| H8 | C33 | H9 | 109.5° | 109.5° |
| H8 | C33 | H10 | 109.5° | 109.5° |
| H9 | C33 | H10 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H19 | C47 | H20 | 109.5° | 109.5° |
| H25 | C29 | H26 | 109.5° | 109.5° |
| H25 | C29 | H27 | 109.5° | 109.5° |
| H26 | C29 | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H12 | 180.0° | 179.7° |
| C5 | C6 | C8 | H13 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C8 | C9 | 179.1° | 180.0° |
| C5 | C6 | C8 | C2 | 1.5° | 0.0° |
| C6 | C5 | C4 | H11 | 179.9° | 179.7° |
| C4 | C5 | C6 | C8 | 0.9° | 0.3° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H13 | 179.1° | 179.9° |
| C6 | C8 | C9 | C2 | 177.6° | 180.0° |
| C6 | C8 | C2 | C3 | 1.3° | 0.3° |
| C6 | C8 | C9 | O12 | 107.1° | 90.0° |
| C6 | C8 | C2 | H1 | 178.7° | 180.0° |
| C6 | C8 | C9 | H3 | 134.9° | 30.0° |
| C6 | C8 | C9 | H4 | 10.8° | 150.0° |
| C8 | C6 | C5 | H12 | 179.1° | 179.9° |
| C4 | C3 | C2 | C8 | 0.5° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H12 | 179.9° | 180.0° |
| C9 | C8 | C2 | C3 | 178.9° | 179.7° |
| C8 | C9 | O12 | H3 | 118.0° | 120.0° |
| C8 | C9 | O12 | H4 | 118.0° | 120.0° |
| C8 | C9 | O12 | C13 | 151.7° | 180.0° |
| C9 | C8 | C2 | H1 | 1.1° | 0.0° |
| C8 | C9 | H3 | H4 | 125.7° | 120.0° |
| C9 | C8 | C6 | H13 | 0.9° | 0.4° |
| C8 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C8 | C9 | O12 | 75.3° | 90.0° |
| C8 | C2 | C3 | H2 | 179.5° | 179.7° |
| C2 | C8 | C9 | H3 | 42.6° | 150.0° |
| C2 | C8 | C9 | H4 | 166.7° | 30.0° |
| C2 | C8 | C6 | H13 | 178.5° | 179.7° |
| C2 | C3 | C4 | H11 | 179.9° | 180.0° |
| C9 | O12 | C13 | O14 | 13.1° | 0.0° |
| C9 | O12 | C13 | N15 | 165.8° | 180.0° |
| O12 | C9 | H3 | H4 | 125.7° | 120.0° |
| O12 | C13 | O14 | N15 | 178.8° | 180.0° |
| O12 | C13 | N15 | C17 | 177.3° | 180.0° |
| C13 | O12 | C9 | H3 | 33.7° | 60.0° |
| C13 | O12 | C9 | H4 | 90.4° | 60.0° |
| O12 | C13 | N15 | H22 | 2.6° | 0.0° |
| O14 | C13 | N15 | C17 | 1.5° | 0.0° |
| O14 | C13 | N15 | H22 | 178.5° | 180.0° |
| C13 | N15 | C17 | H22 | 180.0° | 180.0° |
| C13 | N15 | C17 | P18 | 145.3° | 95.0° |
| C13 | N15 | C17 | H14 | 94.5° | 25.0° |
| C13 | N15 | C17 | H15 | 25.3° | 145.0° |
| N15 | C17 | P18 | H14 | 120.1° | 120.0° |
| N15 | C17 | P18 | H15 | 120.1° | 120.0° |
| N15 | C17 | P18 | O19 | 88.0° | 60.0° |
| N15 | C17 | P18 | O20 | 36.1° | 60.0° |
| N15 | C17 | P18 | N21 | 158.0° | 180.0° |
| N15 | C17 | H14 | H15 | 119.7° | 120.0° |
| C17 | P18 | O19 | O20 | 123.2° | 120.0° |
| C17 | P18 | O19 | N21 | 111.6° | 120.0° |
| C17 | P18 | O20 | N21 | 115.5° | 120.0° |
| C17 | P18 | N21 | C23 | 133.1° | 180.0° |
| P18 | C17 | H14 | H15 | 119.7° | 120.0° |
| C17 | P18 | O20 | H16 | 123.1° | 60.0° |
| C17 | P18 | N21 | H17 | 105.2° | 56.1° |
| P18 | C17 | N15 | H22 | 34.7° | 85.0° |
| O19 | P18 | O20 | N21 | 121.3° | 120.0° |
| O19 | P18 | N21 | C23 | 16.7° | 60.0° |
| O19 | P18 | C17 | H14 | 151.8° | 60.0° |
| O19 | P18 | C17 | H15 | 32.1° | 180.0° |
| O19 | P18 | O20 | H16 | 0.0° | 180.0° |
| O19 | P18 | N21 | H17 | 138.4° | 176.0° |
| O20 | P18 | N21 | C23 | 107.3° | 60.0° |
| O20 | P18 | C17 | H14 | 84.1° | 180.0° |
| O20 | P18 | C17 | H15 | 156.2° | 60.0° |
| O20 | P18 | N21 | H17 | 14.4° | 64.0° |
| P18 | N21 | C23 | H17 | 121.7° | 123.9° |
| P18 | N21 | C23 | C24 | 85.7° | 145.0° |
| P18 | N21 | C23 | C47 | 151.6° | 95.0° |
| N21 | P18 | C17 | H14 | 37.8° | 60.0° |
| N21 | P18 | C17 | H15 | 81.9° | 60.0° |
| N21 | P18 | O20 | H16 | 121.4° | 60.0° |
| P18 | N21 | C23 | H18 | 34.1° | 25.0° |
| O43 | C41 | O42 | C26 | 177.6° | 180.0° |
| O43 | C41 | C26 | N25 | 0.1° | 0.0° |
| O43 | C41 | C26 | C27 | 125.7° | 120.0° |
| O43 | C41 | C26 | H23 | 115.9° | 120.0° |
| O43 | C41 | O42 | H28 | 0.0° | 0.0° |
| O42 | C41 | C26 | N25 | 177.5° | 180.0° |
| O42 | C41 | C26 | C27 | 56.7° | 60.0° |
| O42 | C41 | C26 | H23 | 61.8° | 60.0° |
| C41 | C26 | N25 | C27 | 127.9° | 120.0° |
| C41 | C26 | N25 | H23 | 115.3° | 120.0° |
| C41 | C26 | C27 | H23 | 118.6° | 120.0° |
| C41 | C26 | N25 | C24 | 150.6° | 85.0° |
| C41 | C26 | C27 | C28 | 60.4° | 175.0° |
| C41 | C26 | N25 | H5 | 29.4° | 95.1° |
| C41 | C26 | C27 | H6 | 60.3° | 65.0° |
| C41 | C26 | C27 | H7 | 179.0° | 55.0° |
| C26 | C41 | O42 | H28 | 177.6° | 180.0° |
| N25 | C26 | C27 | H23 | 117.4° | 120.0° |
| C26 | N25 | C24 | H5 | 180.0° | 179.9° |
| C26 | N25 | C24 | O45 | 3.4° | 0.1° |
| C26 | N25 | C24 | C23 | 178.2° | 180.0° |
| N25 | C26 | C27 | C28 | 63.6° | 65.0° |
| N25 | C26 | C27 | H6 | 175.7° | 55.0° |
| N25 | C26 | C27 | H7 | 57.1° | 174.9° |
| C27 | C26 | N25 | C24 | 81.5° | 155.0° |
| C26 | C27 | C28 | H6 | 120.7° | 120.0° |
| C26 | C27 | C28 | H7 | 120.7° | 120.0° |
| C26 | C27 | C28 | C29 | 83.7° | 65.0° |
| C26 | C27 | C28 | C33 | 158.5° | 175.0° |
| C27 | C26 | N25 | H5 | 98.5° | 24.9° |
| C26 | C27 | H6 | H7 | 117.9° | 120.0° |
| C26 | C27 | C28 | H24 | 36.5° | 55.0° |
| N21 | C23 | C24 | N25 | 22.7° | 180.0° |
| N21 | C23 | C24 | O45 | 158.8° | 0.0° |
| N21 | C23 | C24 | C47 | 122.4° | 120.1° |
| N21 | C23 | C24 | H18 | 120.2° | 120.0° |
| N21 | C23 | C47 | H18 | 118.0° | 120.0° |
| N21 | C23 | C47 | O50 | 86.7° | 65.0° |
| N21 | C23 | C47 | H19 | 33.1° | 175.0° |
| N21 | C23 | C47 | H20 | 153.6° | 55.0° |
| N25 | C24 | O45 | C23 | 178.4° | 180.0° |
| N25 | C24 | C23 | C47 | 99.7° | 59.9° |
| N25 | C24 | C23 | H18 | 142.9° | 60.0° |
| C24 | N25 | C26 | H23 | 35.3° | 35.0° |
| O45 | C24 | C23 | C47 | 78.8° | 120.0° |
| O45 | C24 | N25 | H5 | 176.6° | 180.0° |
| O45 | C24 | C23 | H18 | 38.6° | 120.0° |
| C24 | C23 | C47 | H18 | 117.6° | 119.9° |
| C24 | C23 | C47 | O50 | 149.0° | 55.1° |
| C23 | C24 | N25 | H5 | 1.8° | 0.1° |
| C24 | C23 | N21 | H17 | 152.6° | 91.1° |
| C24 | C23 | C47 | H19 | 91.3° | 65.0° |
| C24 | C23 | C47 | H20 | 29.2° | 175.0° |
| C23 | C47 | O50 | H19 | 119.7° | 120.0° |
| C23 | C47 | O50 | H20 | 119.7° | 119.9° |
| C47 | C23 | N21 | H17 | 29.9° | 29.0° |
| C23 | C47 | H19 | H20 | 120.7° | 120.0° |
| C23 | C47 | O50 | H21 | 180.0° | 180.0° |
| C27 | C28 | C29 | C33 | 121.0° | 120.0° |
| C27 | C28 | C29 | H24 | 120.2° | 120.0° |
| C27 | C28 | C33 | H24 | 122.0° | 120.0° |
| C28 | C27 | H6 | H7 | 117.9° | 120.0° |
| C27 | C28 | C33 | H8 | 180.0° | 60.0° |
| C27 | C28 | C33 | H9 | 60.0° | 180.0° |
| C27 | C28 | C33 | H10 | 60.0° | 60.0° |
| C28 | C27 | C26 | H23 | 179.0° | 55.0° |
| C27 | C28 | C29 | H25 | 180.0° | 60.0° |
| C27 | C28 | C29 | H26 | 60.0° | 179.9° |
| C27 | C28 | C29 | H27 | 60.0° | 60.0° |
| C29 | C28 | C33 | H24 | 118.7° | 120.0° |
| C29 | C28 | C27 | H6 | 155.7° | 174.9° |
| C29 | C28 | C27 | H7 | 37.0° | 55.0° |
| C29 | C28 | C33 | H8 | 60.7° | 60.0° |
| C29 | C28 | C33 | H9 | 179.3° | 60.0° |
| C29 | C28 | C33 | H10 | 59.3° | 180.0° |
| C28 | C29 | H25 | H26 | 120.0° | 119.9° |
| C28 | C29 | H25 | H27 | 120.0° | 120.0° |
| C28 | C29 | H26 | H27 | 120.0° | 120.1° |
| C33 | C28 | C27 | H6 | 37.9° | 55.0° |
| C33 | C28 | C27 | H7 | 80.8° | 65.0° |
| C28 | C33 | H8 | H9 | 120.0° | 120.0° |
| C28 | C33 | H8 | H10 | 120.0° | 120.0° |
| C28 | C33 | H9 | H10 | 120.0° | 120.0° |
| C33 | C28 | C29 | H25 | 58.9° | 180.0° |
| C33 | C28 | C29 | H26 | 61.0° | 60.1° |
| C33 | C28 | C29 | H27 | 179.0° | 60.0° |
| O50 | C47 | C23 | H18 | 31.3° | 175.0° |
| O50 | C47 | H19 | H20 | 120.7° | 120.1° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H2 | C3 | C4 | H11 | 0.1° | 0.0° |
| H5 | N25 | C26 | H23 | 144.7° | 144.9° |
| H6 | C27 | C26 | H23 | 58.3° | 175.0° |
| H6 | C27 | C28 | H24 | 84.1° | 65.0° |
| H7 | C27 | C26 | H23 | 60.3° | 65.0° |
| H7 | C27 | C28 | H24 | 157.2° | 175.0° |
| H8 | C33 | H9 | H10 | 120.0° | 120.0° |
| H8 | C33 | C28 | H24 | 58.0° | 180.0° |
| H9 | C33 | C28 | H24 | 62.0° | 60.0° |
| H10 | C33 | C28 | H24 | 178.0° | 60.0° |
| H11 | C4 | C5 | H12 | 0.1° | 0.0° |
| H12 | C5 | C6 | H13 | 0.9° | 0.3° |
| H14 | C17 | N15 | H22 | 85.5° | 155.0° |
| H15 | C17 | N15 | H22 | 154.8° | 35.1° |
| H17 | N21 | C23 | H18 | 87.6° | 149.0° |
| H18 | C23 | C47 | H19 | 151.1° | 55.0° |
| H18 | C23 | C47 | H20 | 88.4° | 65.1° |
| H19 | C47 | O50 | H21 | 60.2° | 60.0° |
| H20 | C47 | O50 | H21 | 60.3° | 60.1° |
| H24 | C28 | C29 | H25 | 59.8° | 60.0° |
| H24 | C28 | C29 | H26 | 179.8° | 59.9° |
| H24 | C28 | C29 | H27 | 60.2° | 179.9° |
| H25 | C29 | H26 | H27 | 120.0° | 120.0° |
