B5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | sing | 1.43Å | 1.41Å | |
| C30 | C32 | sing | 1.55Å | 1.34Å | |
| C30 | C13 | sing | 1.55Å | 1.56Å | |
| C32 | O33 | sing | 1.43Å | 1.38Å | |
| C32 | C11 | sing | 1.54Å | 1.64Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| N10 | C02 | sing | 1.33Å | 1.27Å | Aromatic |
| N01 | C02 | sing | 1.38Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | O12 | sing | 1.44Å | 1.57Å | |
| C09 | N08 | sing | 1.32Å | 1.30Å | Aromatic |
| C02 | C03 | doub | 1.41Å | 1.43Å | Aromatic |
| N08 | C07 | doub | 1.33Å | 1.34Å | Aromatic |
| C03 | C07 | sing | 1.41Å | 1.32Å | Aromatic |
| C03 | N04 | sing | 1.35Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.37Å | 1.40Å | Aromatic |
| N04 | C05 | doub | 1.30Å | 1.34Å | Aromatic |
| N06 | C05 | sing | 1.36Å | 1.31Å | Aromatic |
| N06 | C11 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | O12 | sing | 1.43Å | 1.32Å | |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| C24 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| O15 | C14 | sing | 1.43Å | 1.37Å | |
| O15 | P16 | sing | 1.61Å | 1.61Å | |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C26 | sing | 1.51Å | 1.56Å | |
| C19 | C18 | sing | 1.47Å | 1.54Å | |
| O28 | P16 | doub | 1.48Å | 1.47Å | |
| O17 | P16 | sing | 1.61Å | 1.74Å | |
| O17 | C18 | sing | 1.35Å | 1.41Å | |
| P16 | O29 | sing | 1.61Å | 1.53Å | |
| C18 | O27 | doub | 1.22Å | 1.21Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O25 | H17 | sing | 0.97Å | 0.95Å | |
| O29 | H18 | sing | 0.97Å | 0.95Å | |
| O31 | H19 | sing | 0.97Å | 0.95Å | |
| O33 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | C32 | 115.4° | 111.1° |
| O31 | C30 | C13 | 114.7° | 111.1° |
| O31 | C30 | H13 | 107.1° | 111.0° |
| C30 | O31 | H19 | 109.5° | 114.0° |
| C32 | C30 | C13 | 105.6° | 100.9° |
| C30 | C32 | O33 | 114.7° | 110.8° |
| C30 | C32 | C11 | 106.3° | 102.3° |
| C32 | C30 | H13 | 108.1° | 111.1° |
| C30 | C32 | H14 | 109.3° | 110.8° |
| C30 | C13 | C14 | 117.3° | 110.3° |
| C30 | C13 | O12 | 105.6° | 105.1° |
| C30 | C13 | H1 | 108.3° | 110.4° |
| C13 | C30 | H13 | 105.4° | 111.1° |
| O33 | C32 | C11 | 111.6° | 110.9° |
| O33 | C32 | H14 | 108.8° | 110.7° |
| C32 | O33 | H20 | 109.5° | 114.1° |
| C32 | C11 | N06 | 129.7° | 109.9° |
| C32 | C11 | O12 | 106.3° | 107.6° |
| C32 | C11 | H9 | 106.6° | 109.8° |
| C11 | C32 | H14 | 105.7° | 111.0° |
| C23 | C22 | C21 | 119.0° | 120.4° |
| C22 | C23 | C24 | 120.6° | 120.1° |
| C23 | C22 | H3 | 120.5° | 119.8° |
| C22 | C23 | H12 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.3° |
| C22 | C21 | H2 | 119.9° | 119.8° |
| C21 | C22 | H3 | 120.5° | 119.8° |
| C23 | C24 | O25 | 118.2° | 120.1° |
| C23 | C24 | C19 | 121.6° | 119.7° |
| C24 | C23 | H12 | 119.7° | 120.0° |
| C09 | N10 | C02 | 120.7° | 121.2° |
| N10 | C09 | N08 | 121.1° | 122.4° |
| N10 | C09 | H8 | 119.4° | 118.7° |
| N10 | C02 | N01 | 121.8° | 120.8° |
| N10 | C02 | C03 | 119.2° | 118.5° |
| N01 | C02 | C03 | 119.0° | 120.8° |
| C02 | N01 | H15 | 109.5° | 120.0° |
| C02 | N01 | H16 | 109.4° | 119.9° |
| C14 | C13 | O12 | 108.8° | 110.3° |
| C13 | C14 | O15 | 102.9° | 109.5° |
| C14 | C13 | H1 | 108.4° | 110.3° |
| C13 | C14 | H10 | 111.1° | 109.4° |
| C13 | C14 | H11 | 111.1° | 109.5° |
| C13 | O12 | C11 | 106.8° | 110.0° |
| O12 | C13 | H1 | 108.1° | 110.3° |
| C09 | N08 | C07 | 121.8° | 120.7° |
| N08 | C09 | H8 | 119.4° | 118.8° |
| C02 | C03 | C07 | 118.7° | 118.2° |
| C02 | C03 | N04 | 132.2° | 134.7° |
| N08 | C07 | C03 | 118.4° | 119.1° |
| N08 | C07 | N06 | 135.1° | 134.9° |
| C07 | C03 | N04 | 109.1° | 107.1° |
| C03 | C07 | N06 | 106.5° | 106.0° |
| C03 | N04 | C05 | 107.3° | 109.4° |
| C07 | N06 | C05 | 107.9° | 107.4° |
| C07 | N06 | C11 | 124.9° | 126.3° |
| N04 | C05 | N06 | 109.3° | 110.0° |
| N04 | C05 | H7 | 125.4° | 125.0° |
| C05 | N06 | C11 | 127.2° | 126.3° |
| N06 | C05 | H7 | 125.4° | 125.0° |
| N06 | C11 | O12 | 93.6° | 109.8° |
| N06 | C11 | H9 | 108.5° | 109.8° |
| C21 | C20 | C19 | 121.9° | 119.9° |
| C21 | C20 | C26 | 114.6° | 120.1° |
| C20 | C21 | H2 | 119.9° | 119.8° |
| O12 | C11 | H9 | 110.8° | 109.9° |
| O25 | C24 | C19 | 120.2° | 120.2° |
| C24 | O25 | H17 | 109.5° | 114.0° |
| C24 | C19 | C20 | 116.8° | 119.6° |
| C24 | C19 | C18 | 117.9° | 120.2° |
| C14 | O15 | P16 | 124.0° | 123.0° |
| O15 | C14 | H10 | 111.1° | 109.5° |
| O15 | C14 | H11 | 111.1° | 109.5° |
| O15 | P16 | O28 | 103.9° | 109.5° |
| O15 | P16 | O17 | 111.1° | 109.5° |
| O15 | P16 | O29 | 112.1° | 109.5° |
| C19 | C20 | C26 | 123.5° | 120.0° |
| C20 | C19 | C18 | 125.3° | 120.2° |
| C20 | C26 | H4 | 109.5° | 109.5° |
| C20 | C26 | H5 | 109.5° | 109.5° |
| C20 | C26 | H6 | 109.5° | 109.5° |
| C19 | C18 | O17 | 117.6° | 120.0° |
| C19 | C18 | O27 | 124.3° | 120.0° |
| O28 | P16 | O17 | 107.5° | 109.5° |
| O28 | P16 | O29 | 110.7° | 109.5° |
| P16 | O17 | C18 | 121.9° | 117.0° |
| O17 | P16 | O29 | 111.3° | 109.5° |
| O17 | C18 | O27 | 118.0° | 120.0° |
| P16 | O29 | H18 | 109.5° | 114.0° |
| H4 | C26 | H5 | 109.5° | 109.4° |
| H4 | C26 | H6 | 109.4° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H15 | N01 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | C32 | C13 | 127.8° | 117.9° |
| O31 | C30 | C32 | H13 | 119.8° | 124.2° |
| O31 | C30 | C13 | H13 | 117.5° | 124.2° |
| O31 | C30 | C32 | O33 | 29.4° | 34.5° |
| O31 | C30 | C32 | C11 | 153.3° | 83.8° |
| O31 | C30 | C13 | C14 | 19.7° | 37.5° |
| O31 | C30 | C13 | O12 | 141.1° | 81.5° |
| O31 | C30 | C13 | H1 | 103.3° | 159.6° |
| O31 | C30 | C32 | H14 | 93.0° | 157.8° |
| C32 | C30 | C13 | H13 | 114.3° | 117.9° |
| C30 | C32 | O33 | C11 | 121.0° | 112.9° |
| C30 | C32 | O33 | H14 | 122.8° | 123.4° |
| C30 | C32 | C11 | H14 | 116.1° | 118.2° |
| C32 | C30 | C13 | C14 | 108.5° | 155.3° |
| C32 | C30 | C13 | O12 | 12.9° | 36.4° |
| C30 | C32 | C11 | N06 | 76.2° | 140.9° |
| C30 | C32 | C11 | O12 | 32.9° | 21.4° |
| C32 | C30 | C13 | H1 | 128.5° | 82.5° |
| C30 | C32 | C11 | H9 | 151.2° | 98.2° |
| C32 | C30 | O31 | H19 | 180.0° | 61.4° |
| C30 | C32 | O33 | H20 | 180.0° | 61.4° |
| C13 | C30 | C32 | O33 | 98.3° | 152.3° |
| C13 | C30 | C32 | C11 | 25.5° | 34.1° |
| C30 | C13 | C14 | O12 | 119.7° | 115.7° |
| C30 | C13 | C14 | H1 | 122.9° | 122.2° |
| C30 | C13 | O12 | H1 | 115.7° | 119.0° |
| C30 | C13 | O12 | C11 | 8.5° | 24.4° |
| C30 | C13 | C14 | O15 | 123.8° | 177.8° |
| C30 | C13 | C14 | H10 | 117.3° | 62.2° |
| C30 | C13 | C14 | H11 | 4.9° | 57.8° |
| C13 | C30 | C32 | H14 | 139.2° | 84.3° |
| C13 | C30 | O31 | H19 | 56.9° | 172.9° |
| O33 | C32 | C11 | H14 | 118.1° | 123.6° |
| O33 | C32 | C11 | N06 | 158.1° | 100.9° |
| O33 | C32 | C11 | O12 | 92.8° | 139.6° |
| O33 | C32 | C11 | H9 | 25.5° | 20.0° |
| O33 | C32 | C30 | H13 | 149.2° | 89.7° |
| C32 | C11 | O12 | C13 | 22.8° | 1.7° |
| C32 | C11 | N06 | C07 | 85.5° | 85.4° |
| C32 | C11 | N06 | C05 | 93.9° | 94.6° |
| C32 | C11 | N06 | O12 | 114.7° | 118.2° |
| C32 | C11 | N06 | H9 | 132.0° | 120.9° |
| C32 | C11 | O12 | H9 | 115.5° | 119.5° |
| C11 | C32 | C30 | H13 | 87.0° | 152.0° |
| C11 | C32 | O33 | H20 | 59.0° | 174.3° |
| C23 | C22 | C21 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | H12 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C23 | C24 | O25 | 179.5° | 180.0° |
| C22 | C23 | C24 | C19 | 0.3° | 0.5° |
| C23 | C22 | C21 | H2 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C22 | C21 | C20 | H2 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | C26 | 179.8° | 179.7° |
| C21 | C22 | C23 | H12 | 179.7° | 180.0° |
| C23 | C24 | O25 | C19 | 179.2° | 179.5° |
| C23 | C24 | C19 | C20 | 0.3° | 0.5° |
| C23 | C24 | C19 | C18 | 180.0° | 179.5° |
| C24 | C23 | C22 | H3 | 179.7° | 179.8° |
| C23 | C24 | O25 | H17 | 180.0° | 89.4° |
| C09 | N10 | C02 | N01 | 179.9° | 179.8° |
| N10 | C09 | N08 | H8 | 180.0° | 179.7° |
| C09 | N10 | C02 | C03 | 0.9° | 0.5° |
| N10 | C09 | N08 | C07 | 0.2° | 0.3° |
| N10 | C02 | N01 | C03 | 179.2° | 179.7° |
| C02 | N10 | C09 | N08 | 0.3° | 0.6° |
| N10 | C02 | C03 | C07 | 0.8° | 0.3° |
| N10 | C02 | C03 | N04 | 179.9° | 179.7° |
| C02 | N10 | C09 | H8 | 179.7° | 179.7° |
| N10 | C02 | N01 | H15 | 0.0° | 179.7° |
| N10 | C02 | N01 | H16 | 120.0° | 0.3° |
| N01 | C02 | C03 | C07 | 179.9° | 180.0° |
| N01 | C02 | C03 | N04 | 0.7° | 0.0° |
| C02 | N01 | H15 | H16 | 120.0° | 180.0° |
| C14 | C13 | O12 | H1 | 117.6° | 122.1° |
| C14 | C13 | O12 | C11 | 135.3° | 143.3° |
| C13 | C14 | O15 | H10 | 118.9° | 120.0° |
| C13 | C14 | O15 | H11 | 118.9° | 120.0° |
| C13 | C14 | O15 | P16 | 122.2° | 180.0° |
| C13 | C14 | H10 | H11 | 123.1° | 120.0° |
| C14 | C13 | C30 | H13 | 137.2° | 86.7° |
| C13 | O12 | C11 | N06 | 110.4° | 117.9° |
| O12 | C13 | C14 | O15 | 116.5° | 66.4° |
| C13 | O12 | C11 | H9 | 138.3° | 121.2° |
| O12 | C13 | C14 | H10 | 2.4° | 53.6° |
| O12 | C13 | C14 | H11 | 124.5° | 173.5° |
| O12 | C13 | C30 | H13 | 101.4° | 154.3° |
| C09 | N08 | C07 | C03 | 0.2° | 0.0° |
| C09 | N08 | C07 | N06 | 179.9° | 180.0° |
| C02 | C03 | C07 | N08 | 0.3° | 0.0° |
| C02 | C03 | C07 | N04 | 179.4° | 180.0° |
| C02 | C03 | C07 | N06 | 179.5° | 180.0° |
| C02 | C03 | N04 | C05 | 179.3° | 180.0° |
| C03 | C02 | N01 | H15 | 179.2° | 0.0° |
| C03 | C02 | N01 | H16 | 60.7° | 180.0° |
| N08 | C07 | C03 | N06 | 179.8° | 180.0° |
| N08 | C07 | C03 | N04 | 179.7° | 180.0° |
| N08 | C07 | N06 | C05 | 179.6° | 180.0° |
| N08 | C07 | N06 | C11 | 0.9° | 0.0° |
| C07 | N08 | C09 | H8 | 179.7° | 180.0° |
| C07 | C03 | N04 | C05 | 0.0° | 0.0° |
| C03 | C07 | N06 | C05 | 0.1° | 0.0° |
| C03 | C07 | N06 | C11 | 179.4° | 180.0° |
| N04 | C03 | C07 | N06 | 0.1° | 0.0° |
| C03 | N04 | C05 | N06 | 0.0° | 0.0° |
| C03 | N04 | C05 | H7 | 180.0° | 180.0° |
| C07 | N06 | C05 | N04 | 0.1° | 0.0° |
| C07 | N06 | C05 | C11 | 179.5° | 180.0° |
| C07 | N06 | C11 | O12 | 159.9° | 156.4° |
| C07 | N06 | C05 | H7 | 179.9° | 180.0° |
| C07 | N06 | C11 | H9 | 46.5° | 35.5° |
| N04 | C05 | N06 | H7 | 180.0° | 180.0° |
| N04 | C05 | N06 | C11 | 179.4° | 179.9° |
| C05 | N06 | C11 | O12 | 20.8° | 23.6° |
| C05 | N06 | C11 | H9 | 134.1° | 144.5° |
| N06 | C11 | O12 | H9 | 111.3° | 120.9° |
| C11 | N06 | C05 | H7 | 0.6° | 0.0° |
| N06 | C11 | C32 | H14 | 40.0° | 22.7° |
| C21 | C20 | C19 | C24 | 0.2° | 0.2° |
| C21 | C20 | C19 | C26 | 179.9° | 179.7° |
| C21 | C20 | C19 | C18 | 179.9° | 179.7° |
| C20 | C21 | C22 | H3 | 179.8° | 180.0° |
| C21 | C20 | C26 | H4 | 90.0° | 90.3° |
| C21 | C20 | C26 | H5 | 150.0° | 29.7° |
| C21 | C20 | C26 | H6 | 30.0° | 149.7° |
| C11 | O12 | C13 | H1 | 107.2° | 94.6° |
| O12 | C11 | C32 | H14 | 149.0° | 96.9° |
| O25 | C24 | C19 | C20 | 179.4° | 180.0° |
| O25 | C24 | C19 | C18 | 0.8° | 0.0° |
| O25 | C24 | C23 | H12 | 0.5° | 0.2° |
| C24 | C19 | C20 | C18 | 179.7° | 179.9° |
| C24 | C19 | C20 | C26 | 179.8° | 179.9° |
| C24 | C19 | C18 | O17 | 6.3° | 90.0° |
| C24 | C19 | C18 | O27 | 174.5° | 90.0° |
| C19 | C24 | C23 | H12 | 179.6° | 179.7° |
| C19 | C24 | O25 | H17 | 0.8° | 90.0° |
| C14 | O15 | P16 | O28 | 114.0° | 55.0° |
| C14 | O15 | P16 | O17 | 130.7° | 175.0° |
| C14 | O15 | P16 | O29 | 5.5° | 65.0° |
| O15 | C14 | C13 | H1 | 0.9° | 55.6° |
| O15 | C14 | H10 | H11 | 123.0° | 120.1° |
| O15 | P16 | O28 | O17 | 117.8° | 120.0° |
| O15 | P16 | O28 | O29 | 120.5° | 120.0° |
| O15 | P16 | O17 | O29 | 125.7° | 120.0° |
| O15 | P16 | O17 | C18 | 70.0° | 175.0° |
| P16 | O15 | C14 | H10 | 3.2° | 60.0° |
| P16 | O15 | C14 | H11 | 118.9° | 60.0° |
| O15 | P16 | O29 | H18 | 115.5° | 60.0° |
| C20 | C19 | C18 | O17 | 173.5° | 90.0° |
| C20 | C19 | C18 | O27 | 5.8° | 90.0° |
| C19 | C20 | C21 | H2 | 179.9° | 179.9° |
| C19 | C20 | C26 | H4 | 90.0° | 90.0° |
| C19 | C20 | C26 | H5 | 30.0° | 150.1° |
| C19 | C20 | C26 | H6 | 150.0° | 30.0° |
| C26 | C20 | C19 | C18 | 0.1° | 0.0° |
| C26 | C20 | C21 | H2 | 0.2° | 0.4° |
| C20 | C26 | H4 | H5 | 120.0° | 120.0° |
| C20 | C26 | H4 | H6 | 120.0° | 120.0° |
| C20 | C26 | H5 | H6 | 120.0° | 120.0° |
| C19 | C18 | O17 | P16 | 156.1° | 180.0° |
| C19 | C18 | O17 | O27 | 179.3° | 180.0° |
| O28 | P16 | O17 | O29 | 121.3° | 120.0° |
| O28 | P16 | O17 | C18 | 177.0° | 55.0° |
| O28 | P16 | O29 | H18 | 0.0° | 180.0° |
| P16 | O17 | C18 | O27 | 23.1° | 0.0° |
| O17 | P16 | O29 | H18 | 119.5° | 60.0° |
| C18 | O17 | P16 | O29 | 55.7° | 65.0° |
| H1 | C13 | C14 | H10 | 119.8° | 175.6° |
| H1 | C13 | C14 | H11 | 118.1° | 64.4° |
| H1 | C13 | C30 | H13 | 14.2° | 35.4° |
| H2 | C21 | C22 | H3 | 0.2° | 0.1° |
| H3 | C22 | C23 | H12 | 0.3° | 0.0° |
| H4 | C26 | H5 | H6 | 120.0° | 120.0° |
| H9 | C11 | C32 | H14 | 92.6° | 143.6° |
| H13 | C30 | C32 | H14 | 26.7° | 33.6° |
| H13 | C30 | O31 | H19 | 59.7° | 62.8° |
| H14 | C32 | O33 | H20 | 57.2° | 62.0° |
