O3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | BR | sing | 1.97Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 98.52Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C7 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| C8 | H13 | sing | 1.09Å | 0.00Å | |
| C9 | H14 | sing | 1.09Å | 0.00Å | |
| C9 | H15 | sing | 1.09Å | 0.00Å | |
| C10 | H16 | sing | 1.09Å | 0.00Å | |
| C10 | H17 | sing | 1.09Å | 0.00Å | |
| C11 | H18 | sing | 1.09Å | 0.00Å | |
| C11 | H19 | sing | 1.09Å | 0.00Å | |
| C12 | H20 | sing | 1.09Å | 0.00Å | |
| C12 | H21 | sing | 1.09Å | 0.00Å | |
| C13 | H22 | sing | 1.09Å | 0.00Å | |
| C13 | H23 | sing | 1.09Å | 0.00Å | |
| C13 | H24 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 110.0° | 109.5° |
| C5 | C6 | C7 | 42.4° | 109.5° |
| C6 | C5 | H7 | 109.3° | 109.5° |
| C6 | C5 | H6 | 109.3° | 109.5° |
| C5 | C6 | H8 | 122.6° | 109.5° |
| C5 | C6 | H9 | 122.6° | 109.5° |
| C5 | C4 | N3 | 115.3° | 109.5° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C5 | C4 | H5 | 108.0° | 109.5° |
| C4 | C5 | H7 | 109.3° | 109.4° |
| C4 | C5 | H6 | 109.3° | 109.5° |
| C4 | N3 | C2 | 122.0° | 120.0° |
| C4 | N3 | H3 | 119.0° | 120.0° |
| N3 | C4 | H4 | 108.0° | 109.4° |
| N3 | C4 | H5 | 108.0° | 109.4° |
| O1 | C2 | N3 | 120.7° | 120.0° |
| O1 | C2 | C1 | 120.8° | 120.0° |
| N3 | C2 | C1 | 118.6° | 120.0° |
| C2 | N3 | H3 | 119.0° | 120.0° |
| C2 | C1 | BR | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| BR | C1 | H2 | 109.5° | 109.4° |
| BR | C1 | H1 | 109.5° | 109.5° |
| C6 | C7 | C8 | 90.0° | 109.5° |
| C6 | C7 | H10 | 90.0° | 109.5° |
| C6 | C7 | H11 | 90.0° | 109.5° |
| C7 | C6 | H8 | 122.6° | 109.5° |
| C7 | C6 | H9 | 122.6° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| C8 | C7 | H10 | 90.0° | 109.4° |
| C8 | C7 | H11 | 90.0° | 109.4° |
| C7 | C8 | H12 | 90.0° | 109.4° |
| C7 | C8 | H13 | 90.0° | 109.5° |
| C8 | C9 | C10 | 90.0° | 109.5° |
| C9 | C8 | H12 | 90.0° | 109.5° |
| C9 | C8 | H13 | 90.0° | 109.5° |
| C8 | C9 | H14 | 90.0° | 109.5° |
| C8 | C9 | H15 | 90.0° | 109.5° |
| C9 | C10 | C11 | 90.0° | 109.4° |
| C10 | C9 | H14 | 90.0° | 109.5° |
| C10 | C9 | H15 | 90.0° | 109.4° |
| C9 | C10 | H16 | 90.0° | 109.5° |
| C9 | C10 | H17 | 90.0° | 109.4° |
| C10 | C11 | C12 | 90.0° | 109.4° |
| C11 | C10 | H16 | 90.0° | 109.5° |
| C11 | C10 | H17 | 90.0° | 109.5° |
| C10 | C11 | H18 | 90.0° | 109.5° |
| C10 | C11 | H19 | 90.0° | 109.5° |
| C11 | C12 | C13 | 90.0° | 109.4° |
| C12 | C11 | H18 | 90.0° | 109.5° |
| C12 | C11 | H19 | 90.0° | 109.5° |
| C11 | C12 | H20 | 90.0° | 109.5° |
| C11 | C12 | H21 | 90.0° | 109.5° |
| C13 | C12 | H20 | 90.0° | 109.5° |
| C13 | C12 | H21 | 90.0° | 109.4° |
| C12 | C13 | H22 | 90.0° | 109.5° |
| C12 | C13 | H23 | 90.0° | 109.5° |
| C12 | C13 | H24 | 90.0° | 109.4° |
| H10 | C7 | H11 | 90.0° | 109.5° |
| H12 | C8 | H13 | 90.0° | 109.4° |
| H14 | C9 | H15 | 90.0° | 109.5° |
| H16 | C10 | H17 | 90.0° | 109.5° |
| H18 | C11 | H19 | 90.0° | 109.5° |
| H20 | C12 | H21 | 90.0° | 109.5° |
| H22 | C13 | H23 | 90.0° | 109.5° |
| H22 | C13 | H24 | 90.0° | 109.5° |
| H23 | C13 | H24 | 90.0° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H7 | C5 | H6 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H7 | 120.1° | 120.0° |
| C6 | C5 | C4 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | N3 | 176.4° | 180.0° |
| C5 | C6 | C7 | H8 | 104.3° | 120.0° |
| C5 | C6 | C7 | H9 | 104.3° | 120.0° |
| C5 | C6 | C7 | C8 | 90.0° | 180.0° |
| C5 | C6 | C7 | H10 | 90.0° | 60.0° |
| C5 | C6 | C7 | H11 | 90.0° | 60.0° |
| C6 | C5 | C4 | H4 | 55.6° | 60.0° |
| C6 | C5 | C4 | H5 | 62.7° | 60.0° |
| C6 | C5 | H7 | H6 | 119.7° | 120.0° |
| C5 | C6 | H8 | H9 | 154.6° | 120.0° |
| C5 | C4 | N3 | H4 | 120.9° | 120.0° |
| C5 | C4 | N3 | H5 | 120.9° | 120.0° |
| C5 | C4 | N3 | C2 | 175.9° | 180.0° |
| C4 | C5 | C6 | C7 | 15.0° | 180.0° |
| C5 | C4 | N3 | H3 | 4.1° | 0.0° |
| C5 | C4 | H4 | H5 | 117.3° | 120.0° |
| C4 | C5 | H7 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | H8 | 89.3° | 60.0° |
| C4 | C5 | C6 | H9 | 119.4° | 60.0° |
| C4 | N3 | C2 | O1 | 12.8° | 0.0° |
| C4 | N3 | C2 | H3 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 167.5° | 180.0° |
| N3 | C4 | H4 | H5 | 117.3° | 119.9° |
| N3 | C4 | C5 | H7 | 63.5° | 60.0° |
| N3 | C4 | C5 | H6 | 56.4° | 60.0° |
| O1 | C2 | N3 | C1 | 179.7° | 180.0° |
| O1 | C2 | C1 | BR | 120.0° | 0.0° |
| O1 | C2 | C1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C1 | H1 | 0.0° | 120.0° |
| O1 | C2 | N3 | H3 | 167.2° | 180.0° |
| N3 | C2 | C1 | BR | 59.7° | 180.0° |
| N3 | C2 | C1 | H2 | 60.3° | 60.0° |
| N3 | C2 | C1 | H1 | 179.7° | 60.0° |
| C2 | N3 | C4 | H4 | 63.2° | 60.0° |
| C2 | N3 | C4 | H5 | 55.0° | 60.0° |
| C2 | C1 | BR | H2 | 120.0° | 120.0° |
| C2 | C1 | BR | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C1 | C2 | N3 | H3 | 12.5° | 0.1° |
| BR | C1 | H2 | H1 | 120.0° | 120.0° |
| C6 | C7 | C8 | H10 | 90.0° | 120.0° |
| C6 | C7 | C8 | H11 | 90.0° | 120.0° |
| C6 | C7 | C8 | C9 | 90.0° | 180.0° |
| C6 | C7 | H10 | H11 | 90.0° | 120.0° |
| C6 | C7 | C8 | H12 | 90.0° | 60.0° |
| C6 | C7 | C8 | H13 | 90.0° | 59.9° |
| C7 | C6 | C5 | H7 | 105.0° | 60.0° |
| C7 | C6 | C5 | H6 | 135.1° | 60.0° |
| C7 | C6 | H8 | H9 | 154.6° | 119.9° |
| C7 | C8 | C9 | H12 | 90.0° | 120.0° |
| C7 | C8 | C9 | H13 | 90.0° | 120.0° |
| C7 | C8 | C9 | C10 | 90.0° | 180.0° |
| C8 | C7 | H10 | H11 | 90.0° | 119.9° |
| C7 | C8 | H12 | H13 | 90.0° | 119.9° |
| C7 | C8 | C9 | H14 | 90.0° | 60.0° |
| C7 | C8 | C9 | H15 | 90.0° | 60.0° |
| C8 | C7 | C6 | H8 | 90.0° | 60.0° |
| C8 | C7 | C6 | H9 | 90.0° | 60.0° |
| C8 | C9 | C10 | H14 | 90.0° | 120.0° |
| C8 | C9 | C10 | H15 | 90.0° | 120.0° |
| C8 | C9 | C10 | C11 | 90.0° | 180.0° |
| C9 | C8 | C7 | H10 | 90.0° | 60.0° |
| C9 | C8 | C7 | H11 | 90.0° | 60.0° |
| C9 | C8 | H12 | H13 | 90.0° | 120.0° |
| C8 | C9 | H14 | H15 | 90.0° | 120.1° |
| C8 | C9 | C10 | H16 | 90.0° | 60.0° |
| C8 | C9 | C10 | H17 | 90.0° | 60.0° |
| C9 | C10 | C11 | H16 | 90.0° | 120.0° |
| C9 | C10 | C11 | H17 | 90.0° | 119.9° |
| C9 | C10 | C11 | C12 | 90.0° | 180.0° |
| C10 | C9 | C8 | H12 | 90.0° | 60.0° |
| C10 | C9 | C8 | H13 | 90.0° | 60.0° |
| C10 | C9 | H14 | H15 | 90.0° | 119.9° |
| C9 | C10 | H16 | H17 | 90.0° | 119.9° |
| C9 | C10 | C11 | H18 | 90.0° | 60.0° |
| C9 | C10 | C11 | H19 | 90.0° | 60.0° |
| C10 | C11 | C12 | H18 | 90.0° | 120.0° |
| C10 | C11 | C12 | H19 | 90.0° | 120.0° |
| C10 | C11 | C12 | C13 | 90.0° | 180.0° |
| C11 | C10 | C9 | H14 | 90.0° | 60.0° |
| C11 | C10 | C9 | H15 | 90.0° | 60.0° |
| C11 | C10 | H16 | H17 | 90.0° | 120.1° |
| C10 | C11 | H18 | H19 | 90.0° | 120.0° |
| C10 | C11 | C12 | H20 | 90.0° | 60.0° |
| C10 | C11 | C12 | H21 | 90.0° | 60.0° |
| C11 | C12 | C13 | H20 | 90.0° | 120.0° |
| C11 | C12 | C13 | H21 | 90.0° | 120.0° |
| C12 | C11 | C10 | H16 | 90.0° | 60.0° |
| C12 | C11 | C10 | H17 | 90.0° | 60.0° |
| C12 | C11 | H18 | H19 | 90.0° | 120.1° |
| C11 | C12 | H20 | H21 | 90.0° | 120.1° |
| C11 | C12 | C13 | H22 | 90.0° | 60.0° |
| C11 | C12 | C13 | H23 | 90.0° | 60.0° |
| C11 | C12 | C13 | H24 | 90.0° | 180.0° |
| C13 | C12 | C11 | H18 | 90.0° | 60.0° |
| C13 | C12 | C11 | H19 | 90.0° | 60.0° |
| C13 | C12 | H20 | H21 | 90.0° | 120.0° |
| C12 | C13 | H22 | H23 | 90.0° | 120.1° |
| C12 | C13 | H22 | H24 | 90.0° | 119.9° |
| C12 | C13 | H23 | H24 | 90.0° | 119.9° |
| H10 | C7 | C8 | H12 | 90.0° | 180.0° |
| H10 | C7 | C8 | H13 | 90.0° | 60.1° |
| H10 | C7 | C6 | H8 | 90.0° | 180.0° |
| H10 | C7 | C6 | H9 | 90.0° | 60.0° |
| H11 | C7 | C8 | H12 | 90.0° | 60.0° |
| H11 | C7 | C8 | H13 | 90.0° | 179.9° |
| H11 | C7 | C6 | H8 | 90.0° | 60.0° |
| H11 | C7 | C6 | H9 | 90.0° | 179.9° |
| H12 | C8 | C9 | H14 | 90.0° | 180.0° |
| H12 | C8 | C9 | H15 | 90.0° | 60.0° |
| H13 | C8 | C9 | H14 | 90.0° | 60.0° |
| H13 | C8 | C9 | H15 | 90.0° | 179.9° |
| H14 | C9 | C10 | H16 | 90.0° | 180.0° |
| H14 | C9 | C10 | H17 | 90.0° | 60.0° |
| H15 | C9 | C10 | H16 | 90.0° | 60.0° |
| H15 | C9 | C10 | H17 | 90.0° | 180.0° |
| H16 | C10 | C11 | H18 | 90.0° | 180.0° |
| H16 | C10 | C11 | H19 | 90.0° | 60.0° |
| H17 | C10 | C11 | H18 | 90.0° | 59.9° |
| H17 | C10 | C11 | H19 | 90.0° | 179.9° |
| H18 | C11 | C12 | H20 | 90.0° | 180.0° |
| H18 | C11 | C12 | H21 | 90.0° | 59.9° |
| H19 | C11 | C12 | H20 | 90.0° | 59.9° |
| H19 | C11 | C12 | H21 | 90.0° | 180.0° |
| H20 | C12 | C13 | H22 | 90.0° | 180.0° |
| H20 | C12 | C13 | H23 | 90.0° | 59.9° |
| H20 | C12 | C13 | H24 | 90.0° | 60.0° |
| H21 | C12 | C13 | H22 | 90.0° | 59.9° |
| H21 | C12 | C13 | H23 | 90.0° | 180.0° |
| H21 | C12 | C13 | H24 | 90.0° | 60.0° |
| H22 | C13 | H23 | H24 | 90.0° | 120.0° |
| H3 | N3 | C4 | H4 | 116.8° | 120.0° |
| H3 | N3 | C4 | H5 | 125.0° | 120.1° |
| H4 | C4 | C5 | H7 | 175.6° | 180.0° |
| H4 | C4 | C5 | H6 | 64.5° | 60.0° |
| H5 | C4 | C5 | H7 | 57.4° | 60.0° |
| H5 | C4 | C5 | H6 | 177.2° | 180.0° |
| H7 | C5 | C6 | H8 | 150.6° | 60.0° |
| H7 | C5 | C6 | H9 | 0.7° | 180.0° |
| H6 | C5 | C6 | H8 | 30.8° | 180.0° |
| H6 | C5 | C6 | H9 | 120.5° | 60.0° |
