02E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP1 | P | sing | 1.78Å | 1.78Å | |
| OP4 | P | sing | 1.60Å | 1.60Å | |
| OP3 | P | sing | 1.64Å | 1.64Å | |
| OP3 | C61 | sing | 1.62Å | 1.62Å | |
| C1 | O2 | sing | 1.20Å | 1.20Å | |
| C2 | C3 | doub | 1.17Å | 1.17Å | |
| C2 | O2 | sing | 1.39Å | 1.39Å | |
| C3 | C4 | sing | 1.44Å | 1.44Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | |
| C5 | P | sing | 1.80Å | 1.80Å | |
| C5 | N6 | sing | 1.45Å | 1.45Å | |
| P | OP2 | sing | 1.65Å | 1.65Å | |
| C61 | C421 | sing | 1.54Å | 1.54Å | Aromatic |
| OP2 | C51 | sing | 1.40Å | 1.40Å | |
| C51 | C52 | doub | 1.40Å | 1.40Å | Aromatic |
| C51 | C56 | sing | 1.40Å | 1.40Å | Aromatic |
| C52 | C53 | sing | 1.39Å | 1.39Å | Aromatic |
| C53 | C54 | doub | 1.40Å | 1.40Å | Aromatic |
| C54 | C55 | sing | 1.39Å | 1.39Å | Aromatic |
| C55 | C56 | doub | 1.39Å | 1.39Å | Aromatic |
| C411 | C61 | doub | 1.54Å | 1.54Å | Aromatic |
| C411 | C451 | sing | 1.54Å | 1.54Å | Aromatic |
| C421 | C431 | doub | 1.54Å | 1.54Å | Aromatic |
| C431 | C441 | sing | 1.54Å | 1.54Å | Aromatic |
| C441 | C451 | doub | 1.54Å | 1.54Å | Aromatic |
| OP1 | HOP1 | sing | 0.95Å | 0.95Å | |
| OP4 | H50 | sing | 0.95Å | 0.95Å | |
| C1 | HC11 | sing | 1.10Å | 1.10Å | |
| C1 | HC12 | sing | 1.10Å | 1.10Å | |
| C1 | HC13 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | HC41 | sing | 1.10Å | 1.10Å | |
| C4 | HC42 | sing | 1.10Å | 1.10Å | |
| C5 | HC5 | sing | 1.10Å | 1.10Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| C55 | H55 | sing | 1.08Å | 1.08Å | |
| C56 | H56 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 1.00Å | 1.00Å | |
| C411 | H441 | sing | 1.08Å | 1.08Å | |
| C421 | H451 | sing | 1.08Å | 1.08Å | |
| C431 | H461 | sing | 1.08Å | 1.08Å | |
| C441 | H47 | sing | 1.08Å | 1.08Å | |
| C451 | H48 | sing | 1.08Å | 1.08Å | |
| N6 | H1 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP4 | 117.1° | 117.1° |
| OP1 | P | OP3 | 69.6° | 69.6° |
| OP1 | P | C5 | 119.5° | 119.5° |
| OP1 | P | OP2 | 105.1° | 105.1° |
| P | OP1 | HOP1 | 109.5° | 109.5° |
| OP4 | P | OP3 | 87.6° | 87.6° |
| OP4 | P | C5 | 119.1° | 119.1° |
| OP4 | P | OP2 | 91.8° | 91.8° |
| P | OP4 | H50 | 109.5° | 109.5° |
| P | OP3 | C61 | 132.0° | 132.0° |
| OP3 | P | C5 | 92.1° | 92.1° |
| OP3 | P | OP2 | 173.5° | 173.5° |
| OP3 | C61 | C421 | 141.9° | 141.9° |
| OP3 | C61 | C411 | 97.9° | 97.9° |
| C1 | O2 | C2 | 130.0° | 130.0° |
| O2 | C1 | HC11 | 109.5° | 109.5° |
| O2 | C1 | HC12 | 109.4° | 109.4° |
| O2 | C1 | HC13 | 109.4° | 109.4° |
| C3 | C2 | O2 | 125.2° | 125.2° |
| C2 | C3 | C4 | 131.5° | 131.5° |
| C3 | C2 | H2 | 117.4° | 117.4° |
| C2 | C3 | H3 | 114.2° | 114.2° |
| O2 | C2 | H2 | 117.4° | 117.4° |
| C3 | C4 | C5 | 105.1° | 105.1° |
| C4 | C3 | H3 | 114.2° | 114.2° |
| C3 | C4 | HC41 | 110.9° | 110.9° |
| C3 | C4 | HC42 | 110.9° | 110.9° |
| C4 | C5 | P | 123.7° | 123.7° |
| C4 | C5 | N6 | 105.2° | 105.2° |
| C5 | C4 | HC41 | 111.0° | 111.0° |
| C5 | C4 | HC42 | 110.9° | 110.9° |
| C4 | C5 | HC5 | 101.4° | 101.4° |
| P | C5 | N6 | 104.7° | 104.7° |
| C5 | P | OP2 | 93.9° | 93.9° |
| P | C5 | HC5 | 101.9° | 101.9° |
| N6 | C5 | HC5 | 121.5° | 121.5° |
| C5 | N6 | HN6 | 109.5° | 109.5° |
| C5 | N6 | H1 | 109.4° | 109.4° |
| P | OP2 | C51 | 120.6° | 120.6° |
| C421 | C61 | C411 | 120.0° | 120.0° |
| C61 | C421 | C431 | 120.0° | 120.0° |
| C61 | C421 | H451 | 120.0° | 120.0° |
| OP2 | C51 | C52 | 120.6° | 120.6° |
| OP2 | C51 | C56 | 119.0° | 119.0° |
| C52 | C51 | C56 | 118.7° | 118.7° |
| C51 | C52 | C53 | 120.5° | 120.5° |
| C51 | C52 | H52 | 119.8° | 119.8° |
| C51 | C56 | C55 | 120.8° | 120.8° |
| C51 | C56 | H56 | 119.6° | 119.6° |
| C52 | C53 | C54 | 120.6° | 120.6° |
| C53 | C52 | H52 | 119.7° | 119.7° |
| C52 | C53 | H53 | 119.7° | 119.7° |
| C53 | C54 | C55 | 118.9° | 118.9° |
| C54 | C53 | H53 | 119.7° | 119.7° |
| C53 | C54 | H54 | 120.5° | 120.5° |
| C54 | C55 | C56 | 120.5° | 120.5° |
| C55 | C54 | H54 | 120.6° | 120.6° |
| C54 | C55 | H55 | 119.8° | 119.8° |
| C56 | C55 | H55 | 119.8° | 119.8° |
| C55 | C56 | H56 | 119.6° | 119.6° |
| C61 | C411 | C451 | 120.0° | 120.0° |
| C61 | C411 | H441 | 120.0° | 120.0° |
| C411 | C451 | C441 | 120.0° | 120.0° |
| C451 | C411 | H441 | 120.0° | 120.0° |
| C411 | C451 | H48 | 120.0° | 120.0° |
| C421 | C431 | C441 | 120.0° | 120.0° |
| C431 | C421 | H451 | 120.0° | 120.0° |
| C421 | C431 | H461 | 120.0° | 120.0° |
| C431 | C441 | C451 | 120.0° | 120.0° |
| C441 | C431 | H461 | 120.0° | 120.0° |
| C431 | C441 | H47 | 120.0° | 120.0° |
| C451 | C441 | H47 | 120.0° | 120.0° |
| C441 | C451 | H48 | 120.0° | 120.0° |
| HC11 | C1 | HC12 | 109.5° | 109.5° |
| HC11 | C1 | HC13 | 109.5° | 109.5° |
| HC12 | C1 | HC13 | 109.5° | 109.5° |
| HC41 | C4 | HC42 | 108.0° | 108.0° |
| HN6 | N6 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP4 | OP3 | 65.5° | 65.5° |
| OP1 | P | OP4 | C5 | 156.6° | 156.6° |
| OP1 | P | OP4 | OP2 | 108.0° | 108.0° |
| OP1 | P | OP3 | C5 | 120.8° | 120.8° |
| OP1 | P | OP3 | OP2 | 35.7° | 35.7° |
| OP1 | P | OP3 | C61 | 91.7° | 91.7° |
| OP1 | P | C5 | C4 | 63.0° | 63.0° |
| OP1 | P | C5 | OP2 | 109.7° | 109.7° |
| OP1 | P | C5 | N6 | 57.1° | 57.1° |
| OP1 | P | OP2 | C51 | 134.6° | 134.6° |
| OP1 | P | OP4 | H50 | 180.0° | 180.0° |
| OP1 | P | C5 | HC5 | 175.5° | 175.5° |
| OP4 | P | OP3 | C5 | 119.1° | 119.1° |
| OP4 | P | OP3 | OP2 | 84.5° | 84.5° |
| OP4 | P | OP3 | C61 | 148.1° | 148.1° |
| OP4 | P | C5 | C4 | 93.1° | 93.1° |
| OP4 | P | C5 | OP2 | 94.2° | 94.2° |
| OP4 | P | C5 | N6 | 146.9° | 146.9° |
| OP4 | P | OP2 | C51 | 15.9° | 15.9° |
| OP4 | P | OP1 | HOP1 | 180.0° | 180.0° |
| OP4 | P | C5 | HC5 | 19.5° | 19.5° |
| OP3 | P | C5 | C4 | 4.7° | 4.7° |
| OP3 | P | C5 | OP2 | 177.4° | 177.4° |
| OP3 | P | C5 | N6 | 124.7° | 124.7° |
| P | OP3 | C61 | C421 | 14.9° | 14.9° |
| OP3 | P | OP2 | C51 | 100.2° | 100.2° |
| P | OP3 | C61 | C411 | 160.1° | 160.1° |
| OP3 | P | OP1 | HOP1 | 104.0° | 104.0° |
| OP3 | P | OP4 | H50 | 114.5° | 114.5° |
| OP3 | P | C5 | HC5 | 107.9° | 107.9° |
| C61 | OP3 | P | C5 | 29.0° | 29.0° |
| C61 | OP3 | P | OP2 | 127.4° | 127.4° |
| OP3 | C61 | C421 | C411 | 174.3° | 174.3° |
| OP3 | C61 | C411 | C451 | 176.5° | 176.5° |
| OP3 | C61 | C421 | C431 | 174.3° | 174.3° |
| OP3 | C61 | C411 | H441 | 3.5° | 3.5° |
| OP3 | C61 | C421 | H451 | 5.7° | 5.7° |
| C1 | O2 | C2 | C3 | 69.4° | 69.4° |
| O2 | C1 | HC11 | HC12 | 120.0° | 120.0° |
| O2 | C1 | HC11 | HC13 | 120.0° | 120.0° |
| O2 | C1 | HC12 | HC13 | 120.0° | 120.0° |
| C1 | O2 | C2 | H2 | 110.6° | 110.6° |
| C3 | C2 | O2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 41.8° | 41.8° |
| C2 | C3 | C4 | HC41 | 161.8° | 161.8° |
| C2 | C3 | C4 | HC42 | 78.2° | 78.2° |
| O2 | C2 | C3 | C4 | 163.8° | 163.8° |
| C2 | O2 | C1 | HC11 | 180.0° | 180.0° |
| C2 | O2 | C1 | HC12 | 60.0° | 60.0° |
| C2 | O2 | C1 | HC13 | 60.0° | 60.0° |
| O2 | C2 | C3 | H3 | 16.2° | 16.2° |
| C3 | C4 | C5 | HC41 | 120.0° | 120.0° |
| C3 | C4 | C5 | HC42 | 120.0° | 120.0° |
| C3 | C4 | C5 | P | 152.6° | 152.6° |
| C3 | C4 | C5 | N6 | 87.6° | 87.6° |
| C4 | C3 | C2 | H2 | 16.2° | 16.2° |
| C3 | C4 | HC41 | HC42 | 121.8° | 121.8° |
| C3 | C4 | C5 | HC5 | 39.8° | 39.8° |
| C4 | C5 | P | N6 | 120.0° | 120.0° |
| C4 | C5 | P | HC5 | 112.6° | 112.6° |
| C4 | C5 | N6 | HC5 | 114.0° | 114.0° |
| C4 | C5 | P | OP2 | 172.7° | 172.7° |
| C5 | C4 | C3 | H3 | 138.2° | 138.2° |
| C5 | C4 | HC41 | HC42 | 121.8° | 121.8° |
| C4 | C5 | N6 | HN6 | 180.0° | 180.0° |
| C4 | C5 | N6 | H1 | 60.0° | 60.0° |
| P | C5 | N6 | HC5 | 114.3° | 114.3° |
| C5 | P | OP2 | C51 | 103.5° | 103.5° |
| C5 | P | OP1 | HOP1 | 23.5° | 23.5° |
| C5 | P | OP4 | H50 | 23.4° | 23.4° |
| P | C5 | C4 | HC41 | 87.4° | 87.4° |
| P | C5 | C4 | HC42 | 32.6° | 32.6° |
| P | C5 | N6 | HN6 | 48.3° | 48.3° |
| P | C5 | N6 | H1 | 168.2° | 168.2° |
| N6 | C5 | P | OP2 | 52.6° | 52.6° |
| N6 | C5 | C4 | HC41 | 32.4° | 32.4° |
| N6 | C5 | C4 | HC42 | 152.4° | 152.4° |
| C5 | N6 | HN6 | H1 | 120.0° | 120.0° |
| P | OP2 | C51 | C52 | 92.9° | 92.9° |
| P | OP2 | C51 | C56 | 101.7° | 101.7° |
| OP2 | P | OP1 | HOP1 | 79.9° | 79.9° |
| OP2 | P | OP4 | H50 | 72.0° | 72.0° |
| OP2 | P | C5 | HC5 | 74.7° | 74.7° |
| C421 | C61 | C411 | C451 | 0.0° | 0.0° |
| C61 | C421 | C431 | H451 | 180.0° | 180.0° |
| C61 | C421 | C431 | C441 | 0.0° | 0.0° |
| C421 | C61 | C411 | H441 | 180.0° | 180.0° |
| C61 | C421 | C431 | H461 | 180.0° | 180.0° |
| OP2 | C51 | C52 | C56 | 165.4° | 165.4° |
| OP2 | C51 | C52 | C53 | 165.6° | 165.6° |
| OP2 | C51 | C56 | C55 | 166.0° | 166.0° |
| OP2 | C51 | C52 | H52 | 14.3° | 14.3° |
| OP2 | C51 | C56 | H56 | 14.0° | 14.0° |
| C51 | C52 | C53 | H52 | 180.0° | 180.0° |
| C51 | C52 | C53 | C54 | 0.0° | 0.0° |
| C52 | C51 | C56 | C55 | 0.3° | 0.3° |
| C51 | C52 | C53 | H53 | 180.0° | 180.0° |
| C52 | C51 | C56 | H56 | 179.6° | 179.6° |
| C56 | C51 | C52 | C53 | 0.2° | 0.2° |
| C51 | C56 | C55 | C54 | 0.2° | 0.2° |
| C51 | C56 | C55 | H56 | 180.0° | 180.0° |
| C56 | C51 | C52 | H52 | 179.8° | 179.8° |
| C51 | C56 | C55 | H55 | 179.8° | 179.8° |
| C52 | C53 | C54 | H53 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.1° | 0.1° |
| C52 | C53 | C54 | H54 | 179.9° | 179.9° |
| C53 | C54 | C55 | H54 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 0.0° | 0.0° |
| C54 | C53 | C52 | H52 | 180.0° | 180.0° |
| C53 | C54 | C55 | H55 | 180.0° | 180.0° |
| C54 | C55 | C56 | H55 | 180.0° | 180.0° |
| C55 | C54 | C53 | H53 | 179.9° | 179.9° |
| C54 | C55 | C56 | H56 | 179.8° | 179.8° |
| C56 | C55 | C54 | H54 | 180.0° | 180.0° |
| C61 | C411 | C451 | H441 | 180.0° | 180.0° |
| C411 | C61 | C421 | C431 | 0.0° | 0.0° |
| C61 | C411 | C451 | C441 | 0.0° | 0.0° |
| C411 | C61 | C421 | H451 | 180.0° | 180.0° |
| C61 | C411 | C451 | H48 | 180.0° | 180.0° |
| C411 | C451 | C441 | C431 | 0.0° | 0.0° |
| C411 | C451 | C441 | H48 | 180.0° | 180.0° |
| C411 | C451 | C441 | H47 | 180.0° | 180.0° |
| C421 | C431 | C441 | H461 | 180.0° | 180.0° |
| C421 | C431 | C441 | C451 | 0.0° | 0.0° |
| C421 | C431 | C441 | H47 | 180.0° | 180.0° |
| C431 | C441 | C451 | H47 | 180.0° | 180.0° |
| C441 | C431 | C421 | H451 | 180.0° | 180.0° |
| C431 | C441 | C451 | H48 | 180.0° | 180.0° |
| C441 | C451 | C411 | H441 | 180.0° | 180.0° |
| C451 | C441 | C431 | H461 | 180.0° | 180.0° |
| HC11 | C1 | HC12 | HC13 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 163.8° | 163.8° |
| H3 | C3 | C4 | HC41 | 18.2° | 18.2° |
| H3 | C3 | C4 | HC42 | 101.9° | 101.9° |
| HC41 | C4 | C5 | HC5 | 159.7° | 159.7° |
| HC42 | C4 | C5 | HC5 | 80.2° | 80.2° |
| HC5 | C5 | N6 | HN6 | 66.0° | 66.0° |
| HC5 | C5 | N6 | H1 | 54.0° | 54.0° |
| H52 | C52 | C53 | H53 | 0.0° | 0.0° |
| H53 | C53 | C54 | H54 | 0.1° | 0.1° |
| H54 | C54 | C55 | H55 | 0.0° | 0.0° |
| H55 | C55 | C56 | H56 | 0.2° | 0.2° |
| H441 | C411 | C451 | H48 | 0.0° | 0.0° |
| H451 | C421 | C431 | H461 | 0.0° | 0.0° |
| H461 | C431 | C441 | H47 | 0.0° | 0.0° |
| H47 | C441 | C451 | H48 | 0.0° | 0.0° |
