BDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.37Å | 1.37Å | |
| C1 | N2 | sing | 1.37Å | 1.30Å | |
| C1 | N3 | doub | 1.30Å | 1.28Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.29Å | |
| C2 | C3 | sing | 1.51Å | 1.45Å | |
| N2 | C6 | sing | 1.46Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | C5 | sing | 1.53Å | 1.56Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | C15 | sing | 1.53Å | 1.57Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.69Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 113.9° | 111.3° |
| N1 | C1 | N3 | 119.3° | 124.3° |
| C1 | N1 | C3 | 104.6° | 106.5° |
| C1 | N1 | H1 | 127.7° | 126.7° |
| N2 | C1 | N3 | 126.7° | 124.4° |
| C1 | N2 | C2 | 107.6° | 111.2° |
| C1 | N2 | C6 | 126.9° | 124.4° |
| C1 | N3 | H2 | 112.0° | 120.0° |
| C3 | N1 | H1 | 127.7° | 126.7° |
| N1 | C3 | C2 | 100.2° | 104.4° |
| N1 | C3 | C4 | 110.5° | 110.4° |
| N1 | C3 | C5 | 109.9° | 110.4° |
| O1 | C2 | N2 | 125.0° | 126.7° |
| O1 | C2 | C3 | 122.7° | 126.7° |
| N2 | C2 | C3 | 112.3° | 106.5° |
| C2 | N2 | C6 | 125.5° | 124.4° |
| C2 | C3 | C4 | 109.4° | 110.5° |
| C2 | C3 | C5 | 111.6° | 110.4° |
| N2 | C6 | C7 | 113.5° | 109.5° |
| N2 | C6 | H8 | 108.2° | 109.5° |
| N2 | C6 | H9 | 108.1° | 109.5° |
| C4 | C3 | C5 | 114.4° | 110.5° |
| C3 | C4 | C15 | 118.6° | 109.5° |
| C3 | C4 | H3 | 106.5° | 109.5° |
| C3 | C4 | H4 | 106.5° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C15 | C4 | H3 | 106.5° | 109.4° |
| C15 | C4 | H4 | 106.5° | 109.5° |
| C4 | C15 | C13 | 110.6° | 109.5° |
| C4 | C15 | C14 | 113.8° | 109.5° |
| C4 | C15 | H20 | 105.8° | 109.5° |
| H3 | C4 | H4 | 112.3° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | H8 | 108.2° | 109.5° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | C12 | 120.9° | 120.0° |
| H8 | C6 | H9 | 110.8° | 109.4° |
| C8 | C7 | C12 | 118.7° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C7 | C8 | H10 | 119.7° | 119.9° |
| C7 | C12 | C11 | 120.8° | 120.0° |
| C7 | C12 | H13 | 119.6° | 120.0° |
| C9 | C8 | H10 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H11 | 120.0° | 120.0° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H12 | 120.0° | 120.0° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | CL1 | 120.1° | 120.1° |
| C12 | C11 | CL1 | 120.1° | 120.0° |
| C11 | C12 | H13 | 119.6° | 120.0° |
| C15 | C13 | H14 | 109.5° | 109.5° |
| C15 | C13 | H15 | 109.4° | 109.5° |
| C15 | C13 | H16 | 109.5° | 109.5° |
| C13 | C15 | C14 | 110.1° | 109.5° |
| C13 | C15 | H20 | 109.9° | 109.5° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C15 | C14 | H17 | 109.5° | 109.5° |
| C15 | C14 | H18 | 109.5° | 109.5° |
| C15 | C14 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 106.4° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N3 | 179.1° | 179.7° |
| C1 | N1 | C3 | H1 | 180.0° | 180.0° |
| N1 | C1 | N2 | C2 | 5.8° | 0.0° |
| C1 | N1 | C3 | C2 | 8.1° | 0.0° |
| N1 | C1 | N2 | C6 | 171.7° | 180.0° |
| C1 | N1 | C3 | C4 | 107.2° | 118.7° |
| C1 | N1 | C3 | C5 | 125.6° | 118.7° |
| N1 | C1 | N3 | H2 | 179.1° | 180.0° |
| N2 | C1 | N1 | C3 | 2.1° | 0.0° |
| N2 | C1 | N1 | H1 | 177.9° | 180.0° |
| C1 | N2 | C2 | O1 | 171.2° | 180.0° |
| C1 | N2 | C2 | C6 | 177.5° | 180.0° |
| C1 | N2 | C2 | C3 | 11.8° | 0.0° |
| N2 | C1 | N3 | H2 | 0.0° | 0.4° |
| C1 | N2 | C6 | C7 | 125.7° | 90.0° |
| C1 | N2 | C6 | H8 | 114.3° | 150.0° |
| C1 | N2 | C6 | H9 | 5.7° | 30.0° |
| N3 | C1 | N1 | C3 | 178.7° | 179.7° |
| N3 | C1 | N1 | H1 | 1.3° | 0.3° |
| N3 | C1 | N2 | C2 | 173.3° | 179.7° |
| N3 | C1 | N2 | C6 | 9.2° | 0.3° |
| N1 | C3 | C2 | O1 | 170.6° | 180.0° |
| N1 | C3 | C2 | N2 | 12.4° | 0.0° |
| N1 | C3 | C2 | C4 | 116.1° | 118.7° |
| N1 | C3 | C2 | C5 | 116.3° | 118.7° |
| N1 | C3 | C4 | C5 | 124.6° | 122.5° |
| N1 | C3 | C4 | C15 | 76.5° | 62.7° |
| N1 | C3 | C4 | H3 | 163.5° | 57.3° |
| N1 | C3 | C4 | H4 | 43.5° | 177.3° |
| N1 | C3 | C5 | H5 | 180.0° | 64.2° |
| N1 | C3 | C5 | H6 | 60.0° | 175.8° |
| N1 | C3 | C5 | H7 | 60.0° | 55.8° |
| H1 | N1 | C3 | C2 | 171.9° | 180.0° |
| H1 | N1 | C3 | C4 | 72.7° | 61.3° |
| H1 | N1 | C3 | C5 | 54.4° | 61.3° |
| O1 | C2 | N2 | C3 | 177.0° | 180.0° |
| O1 | C2 | N2 | C6 | 11.2° | 0.0° |
| O1 | C2 | C3 | C4 | 73.3° | 61.3° |
| O1 | C2 | C3 | C5 | 54.3° | 61.3° |
| N2 | C2 | C3 | C4 | 103.7° | 118.7° |
| N2 | C2 | C3 | C5 | 128.7° | 118.7° |
| C2 | N2 | C6 | C7 | 51.4° | 90.0° |
| C2 | N2 | C6 | H8 | 68.6° | 30.0° |
| C2 | N2 | C6 | H9 | 171.4° | 149.9° |
| C3 | C2 | N2 | C6 | 165.8° | 180.0° |
| C2 | C3 | C4 | C5 | 126.0° | 122.5° |
| C2 | C3 | C4 | C15 | 174.2° | 52.3° |
| C2 | C3 | C4 | H3 | 54.2° | 172.3° |
| C2 | C3 | C4 | H4 | 65.8° | 67.7° |
| C2 | C3 | C5 | H5 | 69.8° | 50.8° |
| C2 | C3 | C5 | H6 | 170.2° | 69.3° |
| C2 | C3 | C5 | H7 | 50.2° | 170.8° |
| N2 | C6 | C7 | H8 | 120.0° | 120.0° |
| N2 | C6 | C7 | H9 | 120.0° | 120.0° |
| N2 | C6 | H8 | H9 | 118.3° | 120.0° |
| N2 | C6 | C7 | C8 | 51.3° | 90.0° |
| N2 | C6 | C7 | C12 | 127.6° | 90.3° |
| C3 | C4 | C15 | H3 | 120.0° | 120.0° |
| C3 | C4 | C15 | H4 | 120.0° | 120.1° |
| C3 | C4 | H3 | H4 | 116.2° | 120.1° |
| C4 | C3 | C5 | H5 | 55.1° | 173.3° |
| C4 | C3 | C5 | H6 | 64.9° | 53.3° |
| C4 | C3 | C5 | H7 | 175.1° | 66.7° |
| C3 | C4 | C15 | C13 | 176.2° | 69.0° |
| C3 | C4 | C15 | C14 | 59.2° | 171.0° |
| C3 | C4 | C15 | H20 | 57.2° | 51.0° |
| C5 | C3 | C4 | C15 | 48.1° | 174.8° |
| C5 | C3 | C4 | H3 | 71.8° | 65.2° |
| C5 | C3 | C4 | H4 | 168.2° | 54.8° |
| C3 | C5 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | H5 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C15 | C4 | H3 | H4 | 116.2° | 120.0° |
| C4 | C15 | C13 | C14 | 126.7° | 120.0° |
| C4 | C15 | C13 | H20 | 116.4° | 120.0° |
| C4 | C15 | C13 | H14 | 180.0° | 50.3° |
| C4 | C15 | C13 | H15 | 60.0° | 170.3° |
| C4 | C15 | C13 | H16 | 60.0° | 69.8° |
| C4 | C15 | C14 | H20 | 116.1° | 120.0° |
| C4 | C15 | C14 | H17 | 180.0° | 60.0° |
| C4 | C15 | C14 | H18 | 60.0° | 180.0° |
| C4 | C15 | C14 | H19 | 60.0° | 60.0° |
| H3 | C4 | C15 | C13 | 56.2° | 51.0° |
| H3 | C4 | C15 | C14 | 179.2° | 69.0° |
| H3 | C4 | C15 | H20 | 62.8° | 171.0° |
| H4 | C4 | C15 | C13 | 63.8° | 170.9° |
| H4 | C4 | C15 | C14 | 60.8° | 50.9° |
| H4 | C4 | C15 | H20 | 177.2° | 69.0° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| C7 | C6 | H8 | H9 | 118.4° | 120.0° |
| C6 | C7 | C8 | C12 | 178.9° | 179.8° |
| C6 | C7 | C8 | C9 | 177.6° | 180.0° |
| C6 | C7 | C8 | H10 | 2.4° | 0.0° |
| C6 | C7 | C12 | C11 | 178.4° | 179.8° |
| C6 | C7 | C12 | H13 | 1.6° | 0.0° |
| H8 | C6 | C7 | C8 | 171.3° | 30.0° |
| H8 | C6 | C7 | C12 | 7.6° | 149.7° |
| H9 | C6 | C7 | C8 | 68.7° | 150.0° |
| H9 | C6 | C7 | C12 | 112.4° | 29.8° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C7 | C8 | C9 | H11 | 178.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.5° |
| C8 | C7 | C12 | H13 | 179.5° | 179.7° |
| C12 | C7 | C8 | C9 | 1.3° | 0.2° |
| C12 | C7 | C8 | H10 | 178.7° | 179.8° |
| C7 | C12 | C11 | C10 | 0.4° | 0.4° |
| C7 | C12 | C11 | H13 | 180.0° | 179.8° |
| C7 | C12 | C11 | CL1 | 179.7° | 179.7° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H12 | 179.7° | 180.0° |
| H10 | C8 | C9 | C10 | 178.9° | 180.0° |
| H10 | C8 | C9 | H11 | 1.1° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | CL1 | 179.6° | 180.0° |
| H11 | C9 | C10 | C11 | 179.8° | 179.9° |
| H11 | C9 | C10 | H12 | 0.2° | 0.0° |
| C10 | C11 | C12 | CL1 | 179.9° | 179.9° |
| C10 | C11 | C12 | H13 | 179.6° | 179.8° |
| H12 | C10 | C11 | C12 | 179.5° | 179.8° |
| H12 | C10 | C11 | CL1 | 0.4° | 0.1° |
| CL1 | C11 | C12 | H13 | 0.3° | 0.1° |
| C15 | C13 | H14 | H15 | 120.0° | 120.0° |
| C15 | C13 | H14 | H16 | 120.0° | 120.0° |
| C15 | C13 | H15 | H16 | 120.0° | 120.0° |
| C13 | C15 | C14 | H20 | 119.0° | 120.0° |
| C13 | C15 | C14 | H17 | 55.1° | 180.0° |
| C13 | C15 | C14 | H18 | 64.9° | 60.0° |
| C13 | C15 | C14 | H19 | 175.1° | 60.0° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| H14 | C13 | C15 | C14 | 53.3° | 69.8° |
| H14 | C13 | C15 | H20 | 63.5° | 170.3° |
| H15 | C13 | C15 | C14 | 173.3° | 50.3° |
| H15 | C13 | C15 | H20 | 56.4° | 69.7° |
| H16 | C13 | C15 | C14 | 66.7° | 170.2° |
| H16 | C13 | C15 | H20 | 176.5° | 50.3° |
| C15 | C14 | H17 | H18 | 120.0° | 120.0° |
| C15 | C14 | H17 | H19 | 120.0° | 120.0° |
| C15 | C14 | H18 | H19 | 120.0° | 120.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H17 | C14 | C15 | H20 | 63.9° | 60.0° |
| H18 | C14 | C15 | H20 | 176.1° | 60.0° |
| H19 | C14 | C15 | H20 | 56.1° | 180.0° |
