B4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | C05 | sing | 1.47Å | 1.45Å | |
| N06 | C01 | sing | 1.47Å | 1.44Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| C02 | N03 | sing | 1.47Å | 1.44Å | |
| N03 | C07 | sing | 1.40Å | 1.43Å | |
| C07 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.41Å | |
| C13 | C21 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | N20 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.35Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.37Å | Aromatic |
| N20 | C16 | sing | 1.37Å | 1.33Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.48Å | 1.41Å | |
| C28 | C27 | doub | 1.40Å | 1.44Å | Aromatic |
| C28 | C29 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.42Å | 1.44Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.42Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N31 | doub | 1.34Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| C30 | N31 | sing | 1.31Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| N06 | H9 | sing | 1.01Å | 1.00Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N06 | C01 | 112.5° | 110.9° |
| N06 | C05 | C04 | 113.4° | 109.4° |
| N06 | C05 | H7 | 108.5° | 109.5° |
| N06 | C05 | H8 | 108.5° | 109.5° |
| C05 | N06 | H9 | 108.7° | 111.0° |
| N06 | C01 | C02 | 113.6° | 109.3° |
| N06 | C01 | H1 | 108.4° | 109.5° |
| N06 | C01 | H2 | 108.4° | 109.5° |
| C01 | N06 | H9 | 108.7° | 111.0° |
| C05 | C04 | N03 | 114.2° | 109.4° |
| C05 | C04 | H5 | 108.3° | 109.5° |
| C05 | C04 | H6 | 108.3° | 109.5° |
| C04 | C05 | H7 | 108.5° | 109.5° |
| C04 | C05 | H8 | 108.5° | 109.4° |
| C01 | C02 | N03 | 116.6° | 109.4° |
| C02 | C01 | H1 | 108.4° | 109.5° |
| C02 | C01 | H2 | 108.4° | 109.5° |
| C01 | C02 | H3 | 107.7° | 109.5° |
| C01 | C02 | H4 | 107.6° | 109.5° |
| C04 | N03 | C02 | 109.6° | 110.9° |
| C04 | N03 | C07 | 115.0° | 111.0° |
| N03 | C04 | H5 | 108.3° | 109.5° |
| N03 | C04 | H6 | 108.3° | 109.4° |
| C02 | N03 | C07 | 118.3° | 111.1° |
| N03 | C02 | H3 | 107.7° | 109.5° |
| N03 | C02 | H4 | 107.7° | 109.5° |
| N03 | C07 | C12 | 119.5° | 120.0° |
| N03 | C07 | C08 | 123.0° | 119.9° |
| C12 | C07 | C08 | 117.4° | 120.1° |
| C07 | C12 | C11 | 121.3° | 120.0° |
| C07 | C12 | H14 | 119.3° | 120.0° |
| C07 | C08 | C09 | 121.7° | 120.1° |
| C07 | C08 | H11 | 119.1° | 120.0° |
| C12 | C11 | C10 | 121.6° | 120.0° |
| C12 | C11 | H13 | 119.2° | 120.1° |
| C11 | C12 | H14 | 119.3° | 120.0° |
| C08 | C09 | C10 | 120.9° | 119.9° |
| C09 | C08 | H11 | 119.1° | 119.9° |
| C08 | C09 | H12 | 119.5° | 120.0° |
| C11 | C10 | C09 | 117.0° | 119.9° |
| C11 | C10 | C13 | 122.0° | 120.1° |
| C10 | C11 | H13 | 119.2° | 119.9° |
| C09 | C10 | C13 | 120.8° | 120.0° |
| C10 | C09 | H12 | 119.6° | 120.1° |
| C10 | C13 | C21 | 120.9° | 120.4° |
| C10 | C13 | C14 | 122.1° | 120.4° |
| C21 | C13 | C14 | 116.8° | 119.2° |
| C13 | C21 | N20 | 120.4° | 119.0° |
| C13 | C21 | H17 | 119.8° | 120.6° |
| C13 | C14 | N15 | 120.8° | 120.1° |
| C13 | C14 | H15 | 119.6° | 120.0° |
| C21 | N20 | N19 | 130.7° | 132.2° |
| C21 | N20 | C16 | 120.9° | 119.9° |
| N20 | C21 | H17 | 119.8° | 120.5° |
| C14 | N15 | C16 | 120.5° | 121.0° |
| N15 | C14 | H15 | 119.6° | 119.9° |
| N19 | N20 | C16 | 108.5° | 108.0° |
| N20 | N19 | C18 | 109.0° | 109.3° |
| N20 | C16 | N15 | 120.6° | 120.9° |
| N20 | C16 | C17 | 108.8° | 106.7° |
| N19 | C18 | C17 | 109.1° | 108.9° |
| N19 | C18 | H16 | 125.5° | 125.6° |
| N15 | C16 | C17 | 130.6° | 132.4° |
| C16 | C17 | C18 | 104.7° | 107.1° |
| C16 | C17 | C22 | 131.7° | 126.4° |
| C18 | C17 | C22 | 123.7° | 126.5° |
| C17 | C18 | H16 | 125.4° | 125.6° |
| C17 | C22 | C27 | 125.9° | 120.5° |
| C17 | C22 | C23 | 116.1° | 120.4° |
| C27 | C28 | C29 | 119.4° | 118.2° |
| C28 | C27 | C22 | 123.3° | 121.3° |
| C28 | C27 | C26 | 117.2° | 119.1° |
| C27 | C28 | H21 | 120.3° | 120.9° |
| C28 | C29 | C30 | 120.1° | 119.9° |
| C29 | C28 | H21 | 120.3° | 120.9° |
| C28 | C29 | H22 | 119.9° | 120.1° |
| C27 | C22 | C23 | 118.0° | 119.2° |
| C22 | C27 | C26 | 119.5° | 119.6° |
| C22 | C23 | C24 | 122.2° | 120.6° |
| C22 | C23 | H18 | 118.9° | 119.8° |
| C27 | C26 | N31 | 122.6° | 119.8° |
| C27 | C26 | C25 | 121.5° | 119.2° |
| C29 | C30 | N31 | 120.9° | 121.7° |
| C30 | C29 | H22 | 119.9° | 120.0° |
| C29 | C30 | H23 | 119.5° | 119.1° |
| C23 | C24 | C25 | 119.6° | 121.2° |
| C24 | C23 | H18 | 118.9° | 119.7° |
| C23 | C24 | H19 | 120.2° | 119.4° |
| N31 | C26 | C25 | 115.9° | 121.0° |
| C26 | N31 | C30 | 119.7° | 121.3° |
| C26 | C25 | C24 | 119.2° | 120.2° |
| C26 | C25 | H20 | 120.4° | 119.8° |
| N31 | C30 | H23 | 119.5° | 119.2° |
| C25 | C24 | H19 | 120.2° | 119.4° |
| C24 | C25 | H20 | 120.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.4° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N06 | C01 | H9 | 120.4° | 123.9° |
| N06 | C05 | C04 | H7 | 120.6° | 120.0° |
| N06 | C05 | C04 | H8 | 120.6° | 120.0° |
| C05 | N06 | C01 | C02 | 45.6° | 59.3° |
| N06 | C05 | C04 | N03 | 52.6° | 58.4° |
| C05 | N06 | C01 | H1 | 75.0° | 179.3° |
| C05 | N06 | C01 | H2 | 166.2° | 60.6° |
| N06 | C05 | C04 | H5 | 68.1° | 178.4° |
| N06 | C05 | C04 | H6 | 173.3° | 61.5° |
| N06 | C05 | H7 | H8 | 118.2° | 120.1° |
| C01 | N06 | C05 | C04 | 48.6° | 59.4° |
| N06 | C01 | C02 | H1 | 120.6° | 119.9° |
| N06 | C01 | C02 | H2 | 120.6° | 120.0° |
| N06 | C01 | C02 | N03 | 47.5° | 58.4° |
| N06 | C01 | H1 | H2 | 118.1° | 120.1° |
| N06 | C01 | C02 | H3 | 168.5° | 178.4° |
| N06 | C01 | C02 | H4 | 73.5° | 61.6° |
| C01 | N06 | C05 | H7 | 169.2° | 60.6° |
| C01 | N06 | C05 | H8 | 72.0° | 179.3° |
| C05 | C04 | N03 | H5 | 120.7° | 120.0° |
| C05 | C04 | N03 | H6 | 120.7° | 120.0° |
| C05 | C04 | N03 | C02 | 50.7° | 59.2° |
| C05 | C04 | N03 | C07 | 173.1° | 176.8° |
| C05 | C04 | H5 | H6 | 117.8° | 120.1° |
| C04 | C05 | H7 | H8 | 118.2° | 120.0° |
| C04 | C05 | N06 | H9 | 169.0° | 176.8° |
| C01 | C02 | N03 | C04 | 48.7° | 59.3° |
| C01 | C02 | N03 | H3 | 121.0° | 120.0° |
| C01 | C02 | N03 | H4 | 121.0° | 120.0° |
| C01 | C02 | N03 | C07 | 176.7° | 176.8° |
| C02 | C01 | H1 | H2 | 118.1° | 120.0° |
| C01 | C02 | H3 | H4 | 116.8° | 120.1° |
| C02 | C01 | N06 | H9 | 166.0° | 176.8° |
| C04 | N03 | C02 | C07 | 134.6° | 123.9° |
| C04 | N03 | C07 | C12 | 59.8° | 56.2° |
| C04 | N03 | C07 | C08 | 116.4° | 123.6° |
| C04 | N03 | C02 | H3 | 169.8° | 179.3° |
| C04 | N03 | C02 | H4 | 72.3° | 60.7° |
| N03 | C04 | H5 | H6 | 117.8° | 120.0° |
| N03 | C04 | C05 | H7 | 173.2° | 61.6° |
| N03 | C04 | C05 | H8 | 67.9° | 178.3° |
| C02 | N03 | C07 | C12 | 168.0° | 180.0° |
| C02 | N03 | C07 | C08 | 15.8° | 0.3° |
| N03 | C02 | C01 | H1 | 73.1° | 178.3° |
| N03 | C02 | C01 | H2 | 168.1° | 61.6° |
| N03 | C02 | H3 | H4 | 116.8° | 120.0° |
| C02 | N03 | C04 | H5 | 70.0° | 179.3° |
| C02 | N03 | C04 | H6 | 171.4° | 60.7° |
| N03 | C07 | C12 | C08 | 176.4° | 179.7° |
| N03 | C07 | C12 | C11 | 178.3° | 179.7° |
| N03 | C07 | C08 | C09 | 178.7° | 180.0° |
| C07 | N03 | C02 | H3 | 55.7° | 56.8° |
| C07 | N03 | C02 | H4 | 62.3° | 63.2° |
| C07 | N03 | C04 | H5 | 66.2° | 56.8° |
| C07 | N03 | C04 | H6 | 52.4° | 63.2° |
| N03 | C07 | C08 | H11 | 1.3° | 0.1° |
| N03 | C07 | C12 | H14 | 1.7° | 0.0° |
| C07 | C12 | C11 | H14 | 180.0° | 179.7° |
| C12 | C07 | C08 | C09 | 2.4° | 0.3° |
| C07 | C12 | C11 | C10 | 0.5° | 0.5° |
| C12 | C07 | C08 | H11 | 177.6° | 179.8° |
| C07 | C12 | C11 | H13 | 179.5° | 179.7° |
| C08 | C07 | C12 | C11 | 1.9° | 0.5° |
| C07 | C08 | C09 | H11 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.6° | 0.0° |
| C07 | C08 | C09 | H12 | 179.3° | 180.0° |
| C08 | C07 | C12 | H14 | 178.1° | 179.7° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 2.3° | 0.3° |
| C12 | C11 | C10 | C13 | 178.1° | 179.8° |
| C08 | C09 | C10 | C11 | 1.7° | 0.0° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | C13 | 177.6° | 180.0° |
| C11 | C10 | C09 | C13 | 175.8° | 180.0° |
| C11 | C10 | C13 | C21 | 25.9° | 65.0° |
| C11 | C10 | C13 | C14 | 158.9° | 115.3° |
| C11 | C10 | C09 | H12 | 178.3° | 180.0° |
| C10 | C11 | C12 | H14 | 179.5° | 179.8° |
| C09 | C10 | C13 | C21 | 149.7° | 115.0° |
| C09 | C10 | C13 | C14 | 25.5° | 64.7° |
| C10 | C09 | C08 | H11 | 179.4° | 179.9° |
| C09 | C10 | C11 | H13 | 177.7° | 180.0° |
| C10 | C13 | C21 | C14 | 175.5° | 179.7° |
| C10 | C13 | C21 | N20 | 177.8° | 179.7° |
| C10 | C13 | C14 | N15 | 178.2° | 180.0° |
| C13 | C10 | C09 | H12 | 2.5° | 0.0° |
| C13 | C10 | C11 | H13 | 1.9° | 0.0° |
| C10 | C13 | C14 | H15 | 1.8° | 0.1° |
| C10 | C13 | C21 | H17 | 2.2° | 0.0° |
| C13 | C21 | N20 | H17 | 180.0° | 179.7° |
| C21 | C13 | C14 | N15 | 2.8° | 0.3° |
| C13 | C21 | N20 | N19 | 178.9° | 179.8° |
| C13 | C21 | N20 | C16 | 1.6° | 0.5° |
| C21 | C13 | C14 | H15 | 177.2° | 179.8° |
| C14 | C13 | C21 | N20 | 2.4° | 0.5° |
| C13 | C14 | N15 | H15 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 2.4° | 0.0° |
| C14 | C13 | C21 | H17 | 177.6° | 179.7° |
| C21 | N20 | N19 | C16 | 179.5° | 179.7° |
| C21 | N20 | N19 | C18 | 179.2° | 179.7° |
| C21 | N20 | C16 | N15 | 1.2° | 0.2° |
| C21 | N20 | C16 | C17 | 179.5° | 179.7° |
| C14 | N15 | C16 | N20 | 1.6° | 0.0° |
| C14 | N15 | C16 | C17 | 179.2° | 180.0° |
| N19 | N20 | C16 | N15 | 179.3° | 180.0° |
| N19 | N20 | C16 | C17 | 0.1° | 0.0° |
| N20 | N19 | C18 | C17 | 0.3° | 0.0° |
| N20 | N19 | C18 | H16 | 179.6° | 179.9° |
| N19 | N20 | C21 | H17 | 1.1° | 0.1° |
| C16 | N20 | N19 | C18 | 0.3° | 0.0° |
| N20 | C16 | N15 | C17 | 179.2° | 179.9° |
| N20 | C16 | C17 | C18 | 0.1° | 0.0° |
| N20 | C16 | C17 | C22 | 178.5° | 180.0° |
| C16 | N20 | C21 | H17 | 178.4° | 179.8° |
| N19 | C18 | C17 | C16 | 0.3° | 0.0° |
| N19 | C18 | C17 | H16 | 180.0° | 179.9° |
| N19 | C18 | C17 | C22 | 178.4° | 180.0° |
| N15 | C16 | C17 | C18 | 179.4° | 179.9° |
| N15 | C16 | C17 | C22 | 0.8° | 0.0° |
| C16 | N15 | C14 | H15 | 177.6° | 179.9° |
| C16 | C17 | C18 | C22 | 178.7° | 180.0° |
| C16 | C17 | C22 | C27 | 52.6° | 65.0° |
| C16 | C17 | C22 | C23 | 130.4° | 114.7° |
| C16 | C17 | C18 | H16 | 179.7° | 179.9° |
| C18 | C17 | C22 | C27 | 129.0° | 115.0° |
| C18 | C17 | C22 | C23 | 47.9° | 65.3° |
| C17 | C22 | C27 | C28 | 2.5° | 0.0° |
| C17 | C22 | C27 | C23 | 176.9° | 179.8° |
| C17 | C22 | C27 | C26 | 178.0° | 179.7° |
| C17 | C22 | C23 | C24 | 177.6° | 180.0° |
| C22 | C17 | C18 | H16 | 1.6° | 0.1° |
| C17 | C22 | C23 | H18 | 2.5° | 0.0° |
| C27 | C28 | C29 | H21 | 180.0° | 179.9° |
| C28 | C27 | C22 | C26 | 179.5° | 179.7° |
| C28 | C27 | C22 | C23 | 179.5° | 179.7° |
| C27 | C28 | C29 | C30 | 0.5° | 0.1° |
| C28 | C27 | C26 | N31 | 0.1° | 0.1° |
| C28 | C27 | C26 | C25 | 179.8° | 179.7° |
| C27 | C28 | C29 | H22 | 179.5° | 180.0° |
| C29 | C28 | C27 | C22 | 179.3° | 179.9° |
| C29 | C28 | C27 | C26 | 0.2° | 0.3° |
| C28 | C29 | C30 | H22 | 180.0° | 179.9° |
| C28 | C29 | C30 | N31 | 0.6° | 0.6° |
| C28 | C29 | C30 | H23 | 179.3° | 179.9° |
| C27 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | C27 | C26 | N31 | 179.6° | 179.8° |
| C22 | C27 | C26 | C25 | 0.3° | 0.6° |
| C27 | C22 | C23 | H18 | 179.7° | 179.7° |
| C22 | C27 | C28 | H21 | 0.7° | 0.0° |
| C23 | C22 | C27 | C26 | 1.1° | 0.6° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.2° | 0.1° |
| C22 | C23 | C24 | H19 | 178.8° | 180.0° |
| C27 | C26 | N31 | C25 | 180.0° | 179.6° |
| C27 | C26 | N31 | C30 | 0.0° | 0.5° |
| C27 | C26 | C25 | C24 | 1.2° | 0.3° |
| C27 | C26 | C25 | H20 | 178.8° | 179.7° |
| C26 | C27 | C28 | H21 | 179.9° | 179.7° |
| C29 | C30 | N31 | C26 | 0.3° | 0.8° |
| C29 | C30 | N31 | H23 | 180.0° | 179.4° |
| C30 | C29 | C28 | H21 | 179.5° | 180.0° |
| C23 | C24 | C25 | C26 | 2.0° | 0.0° |
| C23 | C24 | C25 | H19 | 180.0° | 179.9° |
| C23 | C24 | C25 | H20 | 178.1° | 180.0° |
| N31 | C26 | C25 | C24 | 178.8° | 179.9° |
| N31 | C26 | C25 | H20 | 1.1° | 0.1° |
| C26 | N31 | C30 | H23 | 179.6° | 179.7° |
| C25 | C26 | N31 | C30 | 179.9° | 179.1° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | H19 | 178.0° | 179.9° |
| N31 | C30 | C29 | H22 | 179.4° | 179.5° |
| C25 | C24 | C23 | H18 | 178.8° | 180.0° |
| H1 | C01 | C02 | H3 | 47.9° | 61.7° |
| H1 | C01 | C02 | H4 | 165.9° | 58.3° |
| H1 | C01 | N06 | H9 | 45.4° | 56.9° |
| H2 | C01 | C02 | H3 | 70.9° | 58.4° |
| H2 | C01 | C02 | H4 | 47.1° | 178.4° |
| H2 | C01 | N06 | H9 | 73.4° | 63.2° |
| H5 | C04 | C05 | H7 | 52.5° | 58.4° |
| H5 | C04 | C05 | H8 | 171.3° | 61.7° |
| H6 | C04 | C05 | H7 | 66.1° | 178.5° |
| H6 | C04 | C05 | H8 | 52.8° | 58.4° |
| H7 | C05 | N06 | H9 | 70.4° | 63.2° |
| H8 | C05 | N06 | H9 | 48.5° | 56.9° |
| H11 | C08 | C09 | H12 | 0.7° | 0.1° |
| H13 | C11 | C12 | H14 | 0.5° | 0.0° |
| H18 | C23 | C24 | H19 | 1.2° | 0.1° |
| H19 | C24 | C25 | H20 | 2.0° | 0.1° |
| H21 | C28 | C29 | H22 | 0.5° | 0.1° |
| H22 | C29 | C30 | H23 | 0.6° | 0.0° |
