B4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C02 | sing | 1.74Å | 1.74Å | |
| C02 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | N10 | doub | 1.31Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.38Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| N11 | C16 | sing | 1.37Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | O23 | sing | 1.36Å | 1.41Å | |
| C16 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| O23 | C22 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C14 | N17 | sing | 1.41Å | 1.43Å | |
| N17 | C18 | sing | 1.48Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C02 | C07 | 117.1° | 119.9° |
| CL1 | C02 | C03 | 122.5° | 119.9° |
| C07 | C02 | C03 | 120.4° | 120.1° |
| C02 | C07 | C06 | 120.4° | 119.9° |
| C02 | C07 | H3 | 119.8° | 120.0° |
| C02 | C03 | C04 | 119.1° | 120.2° |
| C02 | C03 | H1 | 120.5° | 119.9° |
| C07 | C06 | C08 | 118.4° | 119.6° |
| C07 | C06 | C05 | 120.1° | 119.7° |
| C06 | C07 | H3 | 119.8° | 120.0° |
| N10 | C09 | C08 | 107.3° | 108.9° |
| C09 | N10 | N11 | 108.9° | 109.2° |
| N10 | C09 | H4 | 126.3° | 125.6° |
| C09 | C08 | C06 | 127.9° | 126.0° |
| C09 | C08 | C16 | 106.9° | 107.1° |
| C08 | C09 | H4 | 126.4° | 125.6° |
| C03 | C04 | C05 | 120.3° | 120.1° |
| C03 | C04 | O23 | 120.8° | 120.0° |
| C04 | C03 | H1 | 120.4° | 119.9° |
| N10 | N11 | C16 | 108.9° | 107.9° |
| N10 | N11 | C12 | 130.1° | 132.1° |
| C08 | C06 | C05 | 121.5° | 120.7° |
| C06 | C08 | C16 | 125.2° | 126.8° |
| C06 | C05 | C04 | 119.6° | 119.9° |
| C06 | C05 | H2 | 120.2° | 120.1° |
| C08 | C16 | N11 | 108.0° | 106.7° |
| C08 | C16 | N15 | 130.0° | 132.9° |
| C16 | N11 | C12 | 121.0° | 120.0° |
| N11 | C16 | N15 | 122.0° | 120.4° |
| N11 | C12 | C13 | 118.2° | 119.3° |
| N11 | C12 | H5 | 120.9° | 120.4° |
| C05 | C04 | O23 | 118.8° | 120.0° |
| C04 | C05 | H2 | 120.2° | 120.0° |
| C04 | O23 | C22 | 113.6° | 117.0° |
| C16 | N15 | C14 | 119.5° | 120.6° |
| C12 | C13 | C14 | 119.4° | 119.1° |
| C13 | C12 | H5 | 120.9° | 120.3° |
| C12 | C13 | H6 | 120.3° | 120.5° |
| N15 | C14 | C13 | 119.9° | 120.4° |
| N15 | C14 | N17 | 118.7° | 120.0° |
| O23 | C22 | C21 | 109.0° | 109.5° |
| O23 | C22 | H13 | 109.6° | 109.5° |
| O23 | C22 | H14 | 109.6° | 109.5° |
| C13 | C14 | N17 | 121.3° | 119.6° |
| C14 | C13 | H6 | 120.3° | 120.5° |
| C22 | C21 | O20 | 108.7° | 109.1° |
| C22 | C21 | H11 | 109.7° | 109.5° |
| C22 | C21 | H12 | 109.7° | 109.6° |
| C21 | C22 | H13 | 109.6° | 109.4° |
| C21 | C22 | H14 | 109.6° | 109.4° |
| C14 | N17 | C18 | 119.8° | 114.0° |
| C14 | N17 | H15 | 106.8° | 123.0° |
| N17 | C18 | C19 | 111.5° | 109.3° |
| N17 | C18 | H7 | 109.0° | 109.5° |
| N17 | C18 | H8 | 109.0° | 109.5° |
| C18 | N17 | H15 | 106.8° | 123.0° |
| C18 | C19 | O20 | 107.4° | 109.7° |
| C19 | C18 | H7 | 109.0° | 109.5° |
| C19 | C18 | H8 | 108.9° | 109.5° |
| C18 | C19 | H9 | 110.0° | 109.5° |
| C18 | C19 | H10 | 110.0° | 109.4° |
| C21 | O20 | C19 | 113.1° | 113.6° |
| O20 | C21 | H11 | 109.7° | 109.5° |
| O20 | C21 | H12 | 109.7° | 109.6° |
| O20 | C19 | H9 | 110.0° | 109.4° |
| O20 | C19 | H10 | 110.0° | 109.4° |
| H7 | C18 | H8 | 109.4° | 109.6° |
| H9 | C19 | H10 | 109.4° | 109.4° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C02 | C07 | C03 | 179.8° | 179.7° |
| CL1 | C02 | C07 | C06 | 179.9° | 179.8° |
| CL1 | C02 | C03 | C04 | 179.9° | 179.8° |
| CL1 | C02 | C03 | H1 | 0.1° | 0.2° |
| CL1 | C02 | C07 | H3 | 0.1° | 0.3° |
| C02 | C07 | C06 | H3 | 180.0° | 180.0° |
| C07 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C07 | C06 | C08 | 179.8° | 179.3° |
| C02 | C07 | C06 | C05 | 0.1° | 0.4° |
| C07 | C02 | C03 | H1 | 179.9° | 179.9° |
| C03 | C02 | C07 | C06 | 0.1° | 0.5° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.4° |
| C02 | C03 | C04 | O23 | 179.9° | 179.4° |
| C03 | C02 | C07 | H3 | 179.9° | 179.5° |
| C07 | C06 | C08 | C09 | 33.2° | 4.2° |
| C07 | C06 | C08 | C05 | 179.7° | 179.6° |
| C07 | C06 | C08 | C16 | 146.0° | 176.4° |
| C07 | C06 | C05 | C04 | 0.3° | 0.2° |
| C07 | C06 | C05 | H2 | 179.7° | 179.8° |
| N10 | C09 | C08 | H4 | 180.0° | 180.0° |
| N10 | C09 | C08 | C06 | 179.5° | 178.6° |
| N10 | C09 | C08 | C16 | 0.3° | 1.9° |
| C09 | N10 | N11 | C16 | 0.2° | 3.2° |
| C09 | N10 | N11 | C12 | 179.6° | 175.4° |
| C08 | C09 | N10 | N11 | 0.3° | 0.8° |
| C09 | C08 | C06 | C16 | 179.2° | 179.4° |
| C09 | C08 | C06 | C05 | 147.1° | 176.2° |
| C09 | C08 | C16 | N11 | 0.1° | 3.8° |
| C09 | C08 | C16 | N15 | 179.8° | 176.7° |
| C03 | C04 | C05 | C06 | 0.4° | 0.6° |
| C03 | C04 | C05 | O23 | 179.8° | 179.8° |
| C03 | C04 | O23 | C22 | 112.3° | 163.8° |
| C03 | C04 | C05 | H2 | 179.7° | 179.4° |
| N10 | N11 | C16 | C08 | 0.0° | 4.3° |
| N10 | N11 | C16 | C12 | 179.8° | 178.8° |
| N10 | N11 | C16 | N15 | 179.7° | 176.1° |
| N10 | N11 | C12 | C13 | 180.0° | 179.4° |
| N11 | N10 | C09 | H4 | 179.8° | 179.3° |
| N10 | N11 | C12 | H5 | 0.0° | 0.6° |
| C06 | C08 | C16 | N11 | 179.5° | 176.7° |
| C08 | C06 | C05 | C04 | 180.0° | 179.8° |
| C06 | C08 | C16 | N15 | 0.9° | 2.8° |
| C08 | C06 | C05 | H2 | 0.0° | 0.1° |
| C08 | C06 | C07 | H3 | 0.2° | 0.8° |
| C06 | C08 | C09 | H4 | 0.5° | 1.4° |
| C05 | C06 | C08 | C16 | 33.7° | 3.2° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | O23 | 179.9° | 179.2° |
| C05 | C06 | C07 | H3 | 179.9° | 179.6° |
| C08 | C16 | N11 | N15 | 179.7° | 179.6° |
| C08 | C16 | N11 | C12 | 179.8° | 174.6° |
| C08 | C16 | N15 | C14 | 179.7° | 175.4° |
| C16 | C08 | C09 | H4 | 179.8° | 178.1° |
| C16 | N11 | C12 | C13 | 0.3° | 2.2° |
| N11 | C16 | N15 | C14 | 0.1° | 4.1° |
| C16 | N11 | C12 | H5 | 179.7° | 177.9° |
| C12 | N11 | C16 | N15 | 0.5° | 5.0° |
| N11 | C12 | C13 | H5 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 0.4° | 1.5° |
| N11 | C12 | C13 | H6 | 179.6° | 178.5° |
| C05 | C04 | O23 | C22 | 67.4° | 16.1° |
| C05 | C04 | C03 | H1 | 179.9° | 179.5° |
| C04 | O23 | C22 | C21 | 114.1° | 111.8° |
| O23 | C04 | C03 | H1 | 0.1° | 0.6° |
| O23 | C04 | C05 | H2 | 0.1° | 0.8° |
| C04 | O23 | C22 | H13 | 125.9° | 8.2° |
| C04 | O23 | C22 | H14 | 5.8° | 128.2° |
| C16 | N15 | C14 | C13 | 0.6° | 0.4° |
| C16 | N15 | C14 | N17 | 179.8° | 178.9° |
| C12 | C13 | C14 | N15 | 0.9° | 2.5° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | N17 | 180.0° | 178.2° |
| N15 | C14 | C13 | N17 | 179.1° | 179.3° |
| N15 | C14 | N17 | C18 | 4.6° | 14.0° |
| N15 | C14 | C13 | H6 | 179.1° | 177.5° |
| N15 | C14 | N17 | H15 | 126.1° | 166.0° |
| O23 | C22 | C21 | H13 | 120.0° | 120.0° |
| O23 | C22 | C21 | H14 | 119.9° | 120.1° |
| O23 | C22 | C21 | O20 | 142.6° | 157.8° |
| O23 | C22 | C21 | H11 | 22.8° | 38.0° |
| O23 | C22 | C21 | H12 | 97.5° | 82.1° |
| O23 | C22 | H13 | H14 | 120.2° | 120.0° |
| C13 | C14 | N17 | C18 | 174.5° | 166.6° |
| C14 | C13 | C12 | H5 | 179.6° | 178.5° |
| C13 | C14 | N17 | H15 | 53.1° | 13.4° |
| C22 | C21 | O20 | H11 | 119.9° | 119.8° |
| C22 | C21 | O20 | H12 | 119.9° | 120.0° |
| C22 | C21 | O20 | C19 | 113.2° | 81.9° |
| C22 | C21 | H11 | H12 | 120.4° | 120.2° |
| C21 | C22 | H13 | H14 | 120.2° | 119.9° |
| C14 | N17 | C18 | H15 | 121.4° | 180.0° |
| C14 | N17 | C18 | C19 | 67.9° | 78.4° |
| N17 | C14 | C13 | H6 | 0.0° | 1.8° |
| C14 | N17 | C18 | H7 | 52.4° | 161.7° |
| C14 | N17 | C18 | H8 | 171.7° | 41.5° |
| N17 | C18 | C19 | H7 | 120.3° | 119.9° |
| N17 | C18 | C19 | H8 | 120.3° | 120.0° |
| N17 | C18 | C19 | O20 | 173.7° | 168.6° |
| N17 | C18 | H7 | H8 | 119.1° | 120.2° |
| N17 | C18 | C19 | H9 | 66.6° | 48.5° |
| N17 | C18 | C19 | H10 | 54.1° | 71.4° |
| C18 | C19 | O20 | C21 | 152.6° | 133.7° |
| C18 | C19 | O20 | H9 | 119.7° | 120.1° |
| C18 | C19 | O20 | H10 | 119.7° | 120.0° |
| C19 | C18 | H7 | H8 | 119.0° | 120.1° |
| C18 | C19 | H9 | H10 | 120.9° | 119.9° |
| C19 | C18 | N17 | H15 | 170.6° | 101.6° |
| C21 | O20 | C19 | H9 | 87.7° | 106.2° |
| C21 | O20 | C19 | H10 | 32.9° | 13.6° |
| O20 | C21 | H11 | H12 | 120.4° | 120.2° |
| O20 | C21 | C22 | H13 | 97.4° | 37.8° |
| O20 | C21 | C22 | H14 | 22.7° | 82.1° |
| O20 | C19 | C18 | H7 | 53.4° | 48.7° |
| O20 | C19 | C18 | H8 | 65.9° | 71.4° |
| O20 | C19 | H9 | H10 | 120.9° | 119.9° |
| C19 | O20 | C21 | H11 | 6.7° | 37.9° |
| C19 | O20 | C21 | H12 | 126.9° | 158.1° |
| H5 | C12 | C13 | H6 | 0.4° | 1.6° |
| H7 | C18 | C19 | H9 | 173.1° | 71.4° |
| H7 | C18 | C19 | H10 | 66.3° | 168.7° |
| H7 | C18 | N17 | H15 | 69.1° | 18.3° |
| H8 | C18 | C19 | H9 | 53.8° | 168.5° |
| H8 | C18 | C19 | H10 | 174.4° | 48.6° |
| H8 | C18 | N17 | H15 | 50.3° | 138.5° |
| H11 | C21 | C22 | H13 | 142.7° | 82.0° |
| H11 | C21 | C22 | H14 | 97.2° | 158.1° |
| H12 | C21 | C22 | H13 | 22.5° | 157.9° |
| H12 | C21 | C22 | H14 | 142.6° | 37.9° |
