3O3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HNXT | sing | 1.01Å | 1.00Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| O3 | C5 | doub | 1.21Å | 1.25Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | OXT | sing | 1.34Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O5 | C11 | sing | 1.34Å | 1.24Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O6 | C11 | doub | 1.21Å | 1.25Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C12 | O7 | sing | 1.34Å | 1.26Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C11 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | C12 | doub | 1.21Å | 1.27Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N2 | HN2 | 109.5° | 111.0° |
| C4 | N2 | HNXT | 109.5° | 111.0° |
| N2 | C4 | C6 | 111.1° | 109.5° |
| N2 | C4 | C5 | 109.8° | 109.5° |
| N2 | C4 | H4 | 108.0° | 109.5° |
| HN2 | N2 | HNXT | 109.5° | 111.1° |
| C8 | N3 | C7 | 116.2° | 111.0° |
| C8 | N3 | HN3 | 107.3° | 111.0° |
| N3 | C8 | C11 | 111.4° | 109.5° |
| N3 | C8 | C9 | 110.0° | 109.5° |
| N3 | C8 | H8 | 109.2° | 109.5° |
| C7 | N3 | HN3 | 107.3° | 111.0° |
| N3 | C7 | C6 | 112.3° | 109.5° |
| N3 | C7 | H7 | 108.5° | 109.5° |
| N3 | C7 | H7A | 108.5° | 109.5° |
| O3 | C5 | C4 | 119.3° | 120.0° |
| O3 | C5 | OXT | 123.6° | 120.0° |
| C6 | C4 | C5 | 109.1° | 109.5° |
| C6 | C4 | H4 | 108.7° | 109.4° |
| C4 | C6 | C7 | 111.3° | 109.5° |
| C4 | C6 | H6 | 108.8° | 109.4° |
| C4 | C6 | H6A | 108.8° | 109.5° |
| C5 | C4 | H4 | 110.1° | 109.5° |
| C4 | C5 | OXT | 117.0° | 120.0° |
| C5 | OXT | HXT | 109.5° | 117.0° |
| C11 | O5 | HO5 | 109.5° | 117.0° |
| O5 | C11 | O6 | 123.7° | 120.0° |
| O5 | C11 | C8 | 115.8° | 120.0° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H6A | 108.9° | 109.5° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H7A | 108.5° | 109.5° |
| H6 | C6 | H6A | 110.1° | 109.5° |
| O6 | C11 | C8 | 120.5° | 120.0° |
| H7 | C7 | H7A | 110.4° | 109.5° |
| C12 | O7 | HO7 | 109.5° | 117.0° |
| O7 | C12 | O8 | 121.6° | 120.0° |
| O7 | C12 | C10 | 120.2° | 120.0° |
| C11 | C8 | C9 | 113.3° | 109.5° |
| C11 | C8 | H8 | 105.6° | 109.4° |
| C9 | C8 | H8 | 107.1° | 109.5° |
| C8 | C9 | C10 | 116.9° | 109.5° |
| C8 | C9 | H9 | 107.1° | 109.5° |
| C8 | C9 | H9A | 107.1° | 109.5° |
| O8 | C12 | C10 | 118.2° | 120.0° |
| C10 | C9 | H9 | 107.0° | 109.5° |
| C10 | C9 | H9A | 107.1° | 109.5° |
| C9 | C10 | C12 | 115.2° | 109.5° |
| C9 | C10 | H10 | 107.6° | 109.5° |
| C9 | C10 | H10A | 107.6° | 109.5° |
| H9 | C9 | H9A | 111.8° | 109.4° |
| C12 | C10 | H10 | 107.6° | 109.5° |
| C12 | C10 | H10A | 107.6° | 109.5° |
| H10 | C10 | H10A | 111.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N2 | HN2 | HNXT | 120.0° | 124.0° |
| N2 | C4 | C5 | O3 | 176.4° | 20.0° |
| N2 | C4 | C6 | C5 | 121.2° | 120.0° |
| N2 | C4 | C6 | H4 | 118.7° | 120.0° |
| N2 | C4 | C5 | H4 | 118.8° | 120.0° |
| N2 | C4 | C5 | OXT | 3.3° | 160.0° |
| N2 | C4 | C6 | C7 | 83.0° | 65.0° |
| N2 | C4 | C6 | H6 | 37.0° | 55.0° |
| N2 | C4 | C6 | H6A | 157.0° | 175.0° |
| HN2 | N2 | C4 | C6 | 180.0° | 176.0° |
| HN2 | N2 | C4 | C5 | 59.2° | 64.0° |
| HN2 | N2 | C4 | H4 | 60.8° | 56.0° |
| HNXT | N2 | C4 | C6 | 60.0° | 60.0° |
| HNXT | N2 | C4 | C5 | 60.8° | 60.1° |
| HNXT | N2 | C4 | H4 | 179.2° | 180.0° |
| C8 | N3 | C7 | HN3 | 120.0° | 124.0° |
| N3 | C8 | C11 | O5 | 13.9° | 180.0° |
| C8 | N3 | C7 | C6 | 171.0° | 180.0° |
| N3 | C8 | C11 | O6 | 164.5° | 0.0° |
| C8 | N3 | C7 | H7 | 51.0° | 60.0° |
| C8 | N3 | C7 | H7A | 69.0° | 60.0° |
| N3 | C8 | C11 | C9 | 124.7° | 120.0° |
| N3 | C8 | C11 | H8 | 118.4° | 120.0° |
| N3 | C8 | C9 | H8 | 118.6° | 120.0° |
| N3 | C8 | C9 | C10 | 81.4° | 65.1° |
| N3 | C8 | C9 | H9 | 158.6° | 55.0° |
| N3 | C8 | C9 | H9A | 38.6° | 175.0° |
| N3 | C7 | C6 | C4 | 176.9° | 180.0° |
| N3 | C7 | C6 | H7 | 120.0° | 120.0° |
| N3 | C7 | C6 | H7A | 120.0° | 120.0° |
| N3 | C7 | C6 | H6 | 56.9° | 60.0° |
| N3 | C7 | C6 | H6A | 63.1° | 60.0° |
| N3 | C7 | H7 | H7A | 118.8° | 120.0° |
| C7 | N3 | C8 | C11 | 152.2° | 85.0° |
| C7 | N3 | C8 | C9 | 81.3° | 155.0° |
| C7 | N3 | C8 | H8 | 36.0° | 34.9° |
| HN3 | N3 | C7 | C6 | 69.0° | 56.0° |
| HN3 | N3 | C7 | H7 | 171.0° | 176.0° |
| HN3 | N3 | C7 | H7A | 51.0° | 64.0° |
| HN3 | N3 | C8 | C11 | 32.2° | 39.0° |
| HN3 | N3 | C8 | C9 | 158.7° | 81.0° |
| HN3 | N3 | C8 | H8 | 84.0° | 158.9° |
| O3 | C5 | C4 | C6 | 54.4° | 100.0° |
| O3 | C5 | C4 | OXT | 179.8° | 180.0° |
| O3 | C5 | C4 | H4 | 64.8° | 140.0° |
| O3 | C5 | OXT | HXT | 0.0° | 0.1° |
| C6 | C4 | C5 | H4 | 119.2° | 120.0° |
| C6 | C4 | C5 | OXT | 125.4° | 80.0° |
| C4 | C6 | C7 | H6 | 120.0° | 120.0° |
| C4 | C6 | C7 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6A | 119.2° | 120.0° |
| C4 | C6 | C7 | H7 | 56.9° | 60.0° |
| C4 | C6 | C7 | H7A | 63.1° | 60.0° |
| C4 | C5 | OXT | HXT | 179.8° | 180.0° |
| C5 | C4 | C6 | C7 | 155.8° | 175.0° |
| C5 | C4 | C6 | H6 | 84.2° | 65.0° |
| C5 | C4 | C6 | H6A | 35.8° | 55.0° |
| H4 | C4 | C5 | OXT | 115.4° | 40.0° |
| H4 | C4 | C6 | C7 | 35.8° | 55.0° |
| H4 | C4 | C6 | H6 | 155.8° | 175.0° |
| H4 | C4 | C6 | H6A | 84.3° | 65.0° |
| O5 | C11 | O6 | C8 | 178.3° | 179.9° |
| O5 | C11 | C8 | C9 | 138.6° | 60.0° |
| O5 | C11 | C8 | H8 | 104.5° | 60.1° |
| HO5 | O5 | C11 | O6 | 0.0° | 0.0° |
| HO5 | O5 | C11 | C8 | 178.4° | 180.0° |
| C7 | C6 | H6 | H6A | 119.3° | 120.0° |
| C6 | C7 | H7 | H7A | 118.8° | 120.0° |
| H6 | C6 | C7 | H7 | 63.1° | 60.0° |
| H6 | C6 | C7 | H7A | 176.9° | 180.0° |
| H6A | C6 | C7 | H7 | 176.9° | 180.0° |
| H6A | C6 | C7 | H7A | 56.9° | 60.0° |
| O6 | C11 | C8 | C9 | 39.8° | 120.0° |
| O6 | C11 | C8 | H8 | 77.1° | 120.0° |
| O7 | C12 | O8 | C10 | 179.2° | 180.0° |
| O7 | C12 | C10 | C9 | 18.5° | 180.0° |
| O7 | C12 | C10 | H10 | 138.5° | 60.0° |
| O7 | C12 | C10 | H10A | 101.5° | 60.0° |
| HO7 | O7 | C12 | O8 | 0.0° | 0.0° |
| HO7 | O7 | C12 | C10 | 179.2° | 180.0° |
| C11 | C8 | C9 | H8 | 116.0° | 120.0° |
| C11 | C8 | C9 | C10 | 44.0° | 175.0° |
| C11 | C8 | C9 | H9 | 76.0° | 65.0° |
| C11 | C8 | C9 | H9A | 164.0° | 55.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 116.9° | 120.0° |
| C8 | C9 | C10 | C12 | 62.5° | 180.0° |
| C8 | C9 | C10 | H10 | 57.5° | 60.0° |
| C8 | C9 | C10 | H10A | 177.5° | 60.0° |
| H8 | C8 | C9 | C10 | 160.0° | 55.0° |
| H8 | C8 | C9 | H9 | 40.1° | 175.0° |
| H8 | C8 | C9 | H9A | 79.9° | 65.0° |
| O8 | C12 | C10 | C9 | 162.3° | 0.0° |
| O8 | C12 | C10 | H10 | 42.3° | 120.0° |
| O8 | C12 | C10 | H10A | 77.7° | 120.0° |
| C10 | C9 | H9 | H9A | 116.9° | 120.0° |
| C9 | C10 | C12 | H10 | 120.0° | 120.0° |
| C9 | C10 | C12 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 117.6° | 120.0° |
| H9 | C9 | C10 | C12 | 177.5° | 60.0° |
| H9 | C9 | C10 | H10 | 62.5° | 180.0° |
| H9 | C9 | C10 | H10A | 57.5° | 60.0° |
| H9A | C9 | C10 | C12 | 57.5° | 60.0° |
| H9A | C9 | C10 | H10 | 177.5° | 60.0° |
| H9A | C9 | C10 | H10A | 62.5° | 180.0° |
| C12 | C10 | H10 | H10A | 117.7° | 120.0° |
