OEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O1 | sing | 1.45Å | 1.43Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O1 | C6 | sing | 1.35Å | 1.44Å | |
| O | C5 | doub | 1.21Å | 1.25Å | |
| N | C6 | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C6 | O2 | doub | 1.22Å | 1.24Å | |
| C5 | C3 | sing | 1.51Å | 1.48Å | |
| C | C1 | doub | 1.32Å | 1.33Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| O3 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | O1 | 105.8° | 109.5° |
| C9 | C7 | C10 | 109.3° | 109.5° |
| C9 | C7 | C8 | 113.2° | 109.5° |
| C7 | C9 | H1 | 109.5° | 109.5° |
| C7 | C9 | H2 | 109.5° | 109.5° |
| C7 | C9 | H3 | 109.5° | 109.5° |
| O1 | C7 | C10 | 111.4° | 109.4° |
| O1 | C7 | C8 | 109.3° | 109.4° |
| C7 | O1 | C6 | 123.9° | 117.0° |
| C10 | C7 | C8 | 107.9° | 109.5° |
| C7 | C10 | H4 | 109.5° | 109.4° |
| C7 | C10 | H5 | 109.5° | 109.5° |
| C7 | C10 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| O1 | C6 | N | 110.5° | 120.0° |
| O1 | C6 | O2 | 123.8° | 120.0° |
| O | C5 | C3 | 123.9° | 120.0° |
| O | C5 | H14 | 118.0° | 120.0° |
| C6 | N | C3 | 121.5° | 120.0° |
| N | C6 | O2 | 125.6° | 119.9° |
| C6 | N | H10 | 119.3° | 120.0° |
| N | C3 | C5 | 106.8° | 109.5° |
| N | C3 | C4 | 113.0° | 109.5° |
| N | C3 | C2 | 110.5° | 109.5° |
| C3 | N | H10 | 119.3° | 120.0° |
| C5 | C3 | C4 | 102.3° | 109.5° |
| C5 | C3 | C2 | 105.1° | 109.5° |
| C3 | C5 | H14 | 118.0° | 120.0° |
| C | C1 | O3 | 117.0° | 120.0° |
| C | C1 | C2 | 120.5° | 120.1° |
| C1 | C | H18 | 120.0° | 120.0° |
| C1 | C | H19 | 120.0° | 120.0° |
| C4 | C3 | C2 | 117.9° | 109.5° |
| C3 | C4 | H11 | 109.5° | 109.4° |
| C3 | C4 | H12 | 109.4° | 109.4° |
| C3 | C4 | H13 | 109.4° | 109.5° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C3 | C2 | H15 | 109.3° | 109.4° |
| C3 | C2 | H16 | 109.3° | 109.4° |
| O3 | C1 | C2 | 122.5° | 120.0° |
| C1 | O3 | H17 | 109.5° | 114.0° |
| C1 | C2 | H15 | 109.3° | 109.5° |
| C1 | C2 | H16 | 109.3° | 109.5° |
| H1 | C9 | H2 | 109.5° | 109.5° |
| H1 | C9 | H3 | 109.4° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H11 | C4 | H12 | 109.5° | 109.4° |
| H11 | C4 | H13 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H18 | C | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | O1 | C10 | 118.6° | 120.0° |
| C9 | C7 | O1 | C8 | 122.2° | 120.0° |
| C9 | C7 | C10 | C8 | 123.5° | 120.1° |
| C9 | C7 | O1 | C6 | 156.8° | 60.0° |
| C7 | C9 | H1 | H2 | 120.0° | 120.0° |
| C7 | C9 | H1 | H3 | 120.0° | 120.1° |
| C7 | C9 | H2 | H3 | 120.0° | 120.0° |
| C9 | C7 | C10 | H4 | 180.0° | 60.0° |
| C9 | C7 | C10 | H5 | 60.0° | 180.0° |
| C9 | C7 | C10 | H6 | 60.0° | 59.9° |
| C9 | C7 | C8 | H7 | 180.0° | 60.0° |
| C9 | C7 | C8 | H8 | 60.0° | 180.0° |
| C9 | C7 | C8 | H9 | 60.0° | 60.1° |
| O1 | C7 | C10 | C8 | 120.0° | 120.0° |
| C7 | O1 | C6 | N | 160.9° | 180.0° |
| C7 | O1 | C6 | O2 | 20.9° | 0.0° |
| O1 | C7 | C9 | H1 | 180.0° | 60.0° |
| O1 | C7 | C9 | H2 | 60.0° | 180.0° |
| O1 | C7 | C9 | H3 | 60.0° | 60.0° |
| O1 | C7 | C10 | H4 | 63.4° | 180.0° |
| O1 | C7 | C10 | H5 | 56.6° | 60.0° |
| O1 | C7 | C10 | H6 | 176.5° | 60.1° |
| O1 | C7 | C8 | H7 | 62.4° | 60.0° |
| O1 | C7 | C8 | H8 | 177.6° | 60.0° |
| O1 | C7 | C8 | H9 | 57.6° | 179.9° |
| C10 | C7 | O1 | C6 | 38.2° | 60.0° |
| C10 | C7 | C9 | H1 | 60.0° | 180.0° |
| C10 | C7 | C9 | H2 | 60.1° | 60.0° |
| C10 | C7 | C9 | H3 | 179.9° | 59.9° |
| C7 | C10 | H4 | H5 | 120.0° | 120.0° |
| C7 | C10 | H4 | H6 | 120.0° | 120.0° |
| C7 | C10 | H5 | H6 | 120.0° | 120.1° |
| C10 | C7 | C8 | H7 | 59.0° | 180.0° |
| C10 | C7 | C8 | H8 | 61.1° | 59.9° |
| C10 | C7 | C8 | H9 | 179.0° | 60.0° |
| C8 | C7 | O1 | C6 | 80.9° | 180.0° |
| C8 | C7 | C9 | H1 | 60.3° | 59.9° |
| C8 | C7 | C9 | H2 | 179.7° | 60.0° |
| C8 | C7 | C9 | H3 | 59.6° | 180.0° |
| C8 | C7 | C10 | H4 | 56.5° | 60.0° |
| C8 | C7 | C10 | H5 | 176.5° | 60.0° |
| C8 | C7 | C10 | H6 | 63.5° | 180.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 119.9° |
| O1 | C6 | N | O2 | 178.2° | 180.0° |
| O1 | C6 | N | C3 | 173.4° | 180.0° |
| O1 | C6 | N | H10 | 6.6° | 0.0° |
| O | C5 | C3 | N | 7.1° | 120.0° |
| O | C5 | C3 | H14 | 180.0° | 180.0° |
| O | C5 | C3 | C4 | 111.8° | 120.0° |
| O | C5 | C3 | C2 | 124.5° | 0.0° |
| C6 | N | C3 | H10 | 180.0° | 180.0° |
| C6 | N | C3 | C5 | 171.8° | 60.0° |
| C6 | N | C3 | C4 | 76.6° | 60.0° |
| C6 | N | C3 | C2 | 58.0° | 180.0° |
| C3 | N | C6 | O2 | 4.9° | 0.0° |
| N | C3 | C5 | C4 | 118.9° | 120.0° |
| N | C3 | C5 | C2 | 117.4° | 120.0° |
| N | C3 | C4 | C2 | 131.0° | 120.0° |
| N | C3 | C2 | C1 | 58.9° | 180.0° |
| N | C3 | C4 | H11 | 180.0° | 180.0° |
| N | C3 | C4 | H12 | 60.0° | 60.0° |
| N | C3 | C4 | H13 | 60.0° | 60.0° |
| N | C3 | C5 | H14 | 172.9° | 60.0° |
| N | C3 | C2 | H15 | 179.0° | 60.0° |
| N | C3 | C2 | H16 | 61.2° | 60.0° |
| O2 | C6 | N | H10 | 175.2° | 180.0° |
| C5 | C3 | C4 | C2 | 114.6° | 120.0° |
| C5 | C3 | C2 | C1 | 55.9° | 60.0° |
| C5 | C3 | N | H10 | 8.2° | 120.0° |
| C5 | C3 | C4 | H11 | 65.6° | 60.0° |
| C5 | C3 | C4 | H12 | 54.4° | 60.0° |
| C5 | C3 | C4 | H13 | 174.4° | 180.0° |
| C5 | C3 | C2 | H15 | 64.1° | 180.0° |
| C5 | C3 | C2 | H16 | 176.0° | 60.0° |
| C | C1 | C2 | C3 | 96.7° | 94.9° |
| C | C1 | O3 | C2 | 179.2° | 180.0° |
| C | C1 | C2 | H15 | 143.2° | 25.0° |
| C | C1 | C2 | H16 | 23.4° | 145.1° |
| C | C1 | O3 | H17 | 180.0° | 0.0° |
| C1 | C | H18 | H19 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 169.0° | 60.0° |
| C4 | C3 | N | H10 | 103.4° | 120.0° |
| C3 | C4 | H11 | H12 | 120.0° | 119.9° |
| C3 | C4 | H11 | H13 | 120.0° | 120.0° |
| C3 | C4 | H12 | H13 | 120.0° | 120.0° |
| C4 | C3 | C5 | H14 | 68.2° | 60.0° |
| C4 | C3 | C2 | H15 | 48.9° | 60.0° |
| C4 | C3 | C2 | H16 | 70.9° | 179.9° |
| C3 | C2 | C1 | O3 | 82.5° | 85.0° |
| C3 | C2 | C1 | H15 | 120.1° | 120.0° |
| C3 | C2 | C1 | H16 | 120.1° | 120.0° |
| C2 | C3 | N | H10 | 122.0° | 0.0° |
| C2 | C3 | C4 | H11 | 49.0° | 60.0° |
| C2 | C3 | C4 | H12 | 169.0° | 180.0° |
| C2 | C3 | C4 | H13 | 71.0° | 60.0° |
| C2 | C3 | C5 | H14 | 55.5° | 180.0° |
| C3 | C2 | H15 | H16 | 119.8° | 119.9° |
| O3 | C1 | C2 | H15 | 37.6° | 155.0° |
| O3 | C1 | C2 | H16 | 157.4° | 35.0° |
| O3 | C1 | C | H18 | 179.2° | 180.0° |
| O3 | C1 | C | H19 | 0.8° | 0.1° |
| C1 | C2 | H15 | H16 | 119.7° | 120.1° |
| C2 | C1 | O3 | H17 | 0.8° | 180.0° |
| C2 | C1 | C | H18 | 0.0° | 0.1° |
| C2 | C1 | C | H19 | 180.0° | 179.9° |
| H1 | C9 | H2 | H3 | 119.9° | 120.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H11 | C4 | H12 | H13 | 120.0° | 120.1° |
