BNV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.21Å | 1.27Å | |
| C01 | O02 | sing | 1.34Å | 1.27Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | 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 | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| O02 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | O02 | 121.8° | 120.0° |
| O01 | C01 | C02 | 118.4° | 120.0° |
| O02 | C01 | C02 | 119.7° | 120.0° |
| C01 | O02 | H30 | 109.5° | 117.0° |
| C01 | C02 | C03 | 111.4° | 109.5° |
| C01 | C02 | H1 | 109.0° | 109.4° |
| C01 | C02 | H2 | 109.0° | 109.5° |
| C02 | C03 | C04 | 111.6° | 109.5° |
| C03 | C02 | H1 | 109.0° | 109.5° |
| C03 | C02 | H2 | 109.0° | 109.5° |
| C02 | C03 | H3 | 108.9° | 109.5° |
| C02 | C03 | H4 | 108.9° | 109.5° |
| C03 | C04 | C05 | 111.3° | 109.5° |
| C04 | C03 | H3 | 109.0° | 109.4° |
| C04 | C03 | H4 | 108.9° | 109.5° |
| C03 | C04 | H5 | 109.0° | 109.5° |
| C03 | C04 | H6 | 109.0° | 109.5° |
| C04 | C05 | C06 | 112.1° | 109.4° |
| C05 | C04 | H5 | 109.0° | 109.4° |
| C05 | C04 | H6 | 109.0° | 109.5° |
| C04 | C05 | H7 | 108.8° | 109.4° |
| C04 | C05 | H8 | 108.8° | 109.5° |
| C05 | C06 | C07 | 111.3° | 109.4° |
| C06 | C05 | H7 | 108.8° | 109.5° |
| C06 | C05 | H8 | 108.8° | 109.5° |
| C05 | C06 | H9 | 109.0° | 109.5° |
| C05 | C06 | H10 | 109.0° | 109.5° |
| C06 | C07 | C08 | 113.8° | 109.4° |
| C07 | C06 | H9 | 109.0° | 109.5° |
| C07 | C06 | H10 | 109.0° | 109.4° |
| C06 | C07 | H11 | 108.4° | 109.5° |
| C06 | C07 | H12 | 108.4° | 109.5° |
| C07 | C08 | C09 | 113.2° | 109.4° |
| C08 | C07 | H11 | 108.4° | 109.5° |
| C08 | C07 | H12 | 108.4° | 109.5° |
| C07 | C08 | H13 | 108.5° | 109.5° |
| C07 | C08 | H14 | 108.5° | 109.5° |
| C08 | C09 | C10 | 113.1° | 109.5° |
| C09 | C08 | H13 | 108.5° | 109.5° |
| C09 | C08 | H14 | 108.5° | 109.4° |
| C08 | C09 | H15 | 108.5° | 109.5° |
| C08 | C09 | H16 | 108.6° | 109.5° |
| C09 | C10 | C11 | 111.0° | 109.4° |
| C10 | C09 | H15 | 108.6° | 109.5° |
| C10 | C09 | H16 | 108.5° | 109.5° |
| C09 | C10 | H17 | 109.1° | 109.5° |
| C09 | C10 | H18 | 109.0° | 109.5° |
| C10 | C11 | C12 | 112.5° | 109.4° |
| C11 | C10 | H17 | 109.1° | 109.5° |
| C11 | C10 | H18 | 109.1° | 109.5° |
| C10 | C11 | H19 | 108.7° | 109.5° |
| C10 | C11 | H20 | 108.7° | 109.5° |
| C11 | C12 | C13 | 110.0° | 109.5° |
| C11 | C12 | C14 | 108.0° | 109.5° |
| C12 | C11 | H19 | 108.7° | 109.5° |
| C12 | C11 | H20 | 108.7° | 109.4° |
| C11 | C12 | H21 | 110.4° | 109.5° |
| C12 | C13 | C15 | 111.3° | 109.5° |
| C13 | C12 | C14 | 108.1° | 109.5° |
| C13 | C12 | H21 | 110.2° | 109.5° |
| C12 | C13 | H22 | 109.0° | 109.5° |
| C12 | C13 | H23 | 109.0° | 109.5° |
| C15 | C13 | H22 | 109.0° | 109.4° |
| C15 | C13 | H23 | 109.0° | 109.5° |
| C13 | C15 | H27 | 109.5° | 109.4° |
| C13 | C15 | H28 | 109.5° | 109.5° |
| C13 | C15 | H29 | 109.5° | 109.5° |
| C14 | C12 | H21 | 110.2° | 109.4° |
| C12 | C14 | H24 | 109.5° | 109.4° |
| C12 | C14 | H25 | 109.4° | 109.5° |
| C12 | C14 | H26 | 109.5° | 109.5° |
| H1 | C02 | H2 | 109.4° | 109.4° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.4° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
| H24 | C14 | H26 | 109.5° | 109.5° |
| H25 | C14 | H26 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.4° |
| H27 | C15 | H29 | 109.5° | 109.4° |
| H28 | C15 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | O02 | C02 | 179.7° | 179.7° |
| O01 | C01 | C02 | C03 | 98.8° | 0.3° |
| O01 | C01 | C02 | H1 | 140.9° | 120.3° |
| O01 | C01 | C02 | H2 | 21.5° | 119.8° |
| O01 | C01 | O02 | H30 | 0.0° | 0.3° |
| O02 | C01 | C02 | C03 | 80.9° | 180.0° |
| O02 | C01 | C02 | H1 | 39.4° | 60.0° |
| O02 | C01 | C02 | H2 | 158.8° | 59.9° |
| C01 | C02 | C03 | H1 | 120.3° | 120.0° |
| C01 | C02 | C03 | H2 | 120.3° | 120.0° |
| C01 | C02 | C03 | C04 | 166.5° | 180.0° |
| C01 | C02 | H1 | H2 | 119.1° | 120.0° |
| C01 | C02 | C03 | H3 | 46.2° | 60.1° |
| C01 | C02 | C03 | H4 | 73.1° | 60.0° |
| C02 | C01 | O02 | H30 | 179.7° | 180.0° |
| C02 | C03 | C04 | H3 | 120.3° | 120.0° |
| C02 | C03 | C04 | H4 | 120.3° | 120.0° |
| C02 | C03 | C04 | C05 | 175.3° | 180.0° |
| C03 | C02 | H1 | H2 | 119.1° | 120.1° |
| C02 | C03 | H3 | H4 | 119.0° | 120.1° |
| C02 | C03 | C04 | H5 | 55.1° | 60.0° |
| C02 | C03 | C04 | H6 | 64.4° | 59.9° |
| C03 | C04 | C05 | H5 | 120.3° | 120.0° |
| C03 | C04 | C05 | H6 | 120.3° | 120.1° |
| C03 | C04 | C05 | C06 | 171.2° | 180.0° |
| C04 | C03 | C02 | H1 | 73.2° | 60.1° |
| C04 | C03 | C02 | H2 | 46.2° | 59.9° |
| C04 | C03 | H3 | H4 | 119.0° | 120.0° |
| C03 | C04 | H5 | H6 | 119.1° | 120.1° |
| C03 | C04 | C05 | H7 | 68.4° | 60.1° |
| C03 | C04 | C05 | H8 | 50.8° | 60.0° |
| C04 | C05 | C06 | H7 | 120.4° | 119.9° |
| C04 | C05 | C06 | H8 | 120.4° | 120.0° |
| C04 | C05 | C06 | C07 | 178.9° | 180.0° |
| C05 | C04 | C03 | H3 | 64.4° | 60.0° |
| C05 | C04 | C03 | H4 | 55.0° | 60.0° |
| C05 | C04 | H5 | H6 | 119.2° | 120.0° |
| C04 | C05 | H7 | H8 | 118.8° | 120.0° |
| C04 | C05 | C06 | H9 | 60.8° | 60.1° |
| C04 | C05 | C06 | H10 | 58.6° | 60.0° |
| C05 | C06 | C07 | H9 | 120.3° | 120.0° |
| C05 | C06 | C07 | H10 | 120.3° | 120.0° |
| C05 | C06 | C07 | C08 | 178.0° | 180.0° |
| C06 | C05 | C04 | H5 | 51.0° | 60.0° |
| C06 | C05 | C04 | H6 | 68.5° | 59.9° |
| C06 | C05 | H7 | H8 | 118.8° | 120.0° |
| C05 | C06 | H9 | H10 | 119.1° | 120.1° |
| C05 | C06 | C07 | H11 | 57.3° | 60.0° |
| C05 | C06 | C07 | H12 | 61.4° | 60.0° |
| C06 | C07 | C08 | H11 | 120.6° | 120.0° |
| C06 | C07 | C08 | H12 | 120.6° | 120.0° |
| C06 | C07 | C08 | C09 | 68.3° | 180.0° |
| C07 | C06 | C05 | H7 | 58.5° | 60.0° |
| C07 | C06 | C05 | H8 | 60.7° | 60.0° |
| C07 | C06 | H9 | H10 | 119.2° | 120.0° |
| C06 | C07 | H11 | H12 | 118.0° | 120.0° |
| C06 | C07 | C08 | H13 | 52.2° | 60.0° |
| C06 | C07 | C08 | H14 | 171.1° | 60.1° |
| C07 | C08 | C09 | H13 | 120.6° | 120.0° |
| C07 | C08 | C09 | H14 | 120.6° | 120.0° |
| C07 | C08 | C09 | C10 | 167.4° | 180.0° |
| C08 | C07 | C06 | H9 | 61.8° | 60.0° |
| C08 | C07 | C06 | H10 | 57.7° | 60.0° |
| C08 | C07 | H11 | H12 | 118.1° | 120.0° |
| C07 | C08 | H13 | H14 | 118.3° | 120.1° |
| C07 | C08 | C09 | H15 | 46.9° | 60.0° |
| C07 | C08 | C09 | H16 | 72.1° | 60.0° |
| C08 | C09 | C10 | H15 | 120.5° | 120.0° |
| C08 | C09 | C10 | H16 | 120.6° | 120.0° |
| C08 | C09 | C10 | C11 | 173.2° | 180.0° |
| C09 | C08 | C07 | H11 | 171.1° | 60.0° |
| C09 | C08 | C07 | H12 | 52.3° | 60.0° |
| C09 | C08 | H13 | H14 | 118.3° | 119.9° |
| C08 | C09 | H15 | H16 | 118.4° | 120.0° |
| C08 | C09 | C10 | H17 | 53.0° | 60.0° |
| C08 | C09 | C10 | H18 | 66.5° | 60.0° |
| C09 | C10 | C11 | H17 | 120.2° | 120.0° |
| C09 | C10 | C11 | H18 | 120.2° | 120.0° |
| C09 | C10 | C11 | C12 | 178.1° | 180.0° |
| C10 | C09 | C08 | H13 | 72.0° | 60.0° |
| C10 | C09 | C08 | H14 | 46.8° | 60.0° |
| C10 | C09 | H15 | H16 | 118.3° | 120.0° |
| C09 | C10 | H17 | H18 | 119.2° | 120.0° |
| C09 | C10 | C11 | H19 | 61.5° | 60.0° |
| C09 | C10 | C11 | H20 | 57.6° | 60.1° |
| C10 | C11 | C12 | H19 | 120.4° | 120.0° |
| C10 | C11 | C12 | H20 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 73.1° | 175.0° |
| C10 | C11 | C12 | C14 | 169.2° | 65.0° |
| C11 | C10 | C09 | H15 | 66.3° | 60.0° |
| C11 | C10 | C09 | H16 | 52.6° | 60.0° |
| C11 | C10 | H17 | H18 | 119.3° | 120.0° |
| C10 | C11 | H19 | H20 | 118.6° | 120.0° |
| C10 | C11 | C12 | H21 | 48.8° | 54.9° |
| C11 | C12 | C13 | C14 | 117.7° | 120.0° |
| C11 | C12 | C13 | H21 | 121.9° | 120.0° |
| C11 | C12 | C13 | C15 | 167.0° | 175.0° |
| C11 | C12 | C14 | H21 | 120.6° | 120.0° |
| C12 | C11 | C10 | H17 | 57.9° | 60.0° |
| C12 | C11 | C10 | H18 | 61.7° | 60.0° |
| C12 | C11 | H19 | H20 | 118.7° | 120.0° |
| C11 | C12 | C13 | H22 | 72.7° | 65.0° |
| C11 | C12 | C13 | H23 | 46.8° | 55.0° |
| C11 | C12 | C14 | H24 | 180.0° | 60.0° |
| C11 | C12 | C14 | H25 | 60.0° | 180.0° |
| C11 | C12 | C14 | H26 | 60.0° | 60.0° |
| C12 | C13 | C15 | H22 | 120.2° | 120.0° |
| C12 | C13 | C15 | H23 | 120.2° | 120.0° |
| C13 | C12 | C14 | H21 | 120.4° | 120.0° |
| C13 | C12 | C11 | H19 | 166.5° | 65.0° |
| C13 | C12 | C11 | H20 | 47.4° | 55.0° |
| C12 | C13 | H22 | H23 | 119.2° | 120.0° |
| C13 | C12 | C14 | H24 | 61.0° | 60.0° |
| C13 | C12 | C14 | H25 | 179.0° | 60.0° |
| C13 | C12 | C14 | H26 | 59.0° | 180.0° |
| C12 | C13 | C15 | H27 | 180.0° | 60.0° |
| C12 | C13 | C15 | H28 | 60.0° | 59.9° |
| C12 | C13 | C15 | H29 | 60.0° | 180.0° |
| C15 | C13 | C12 | C14 | 75.3° | 65.0° |
| C15 | C13 | C12 | H21 | 45.1° | 55.0° |
| C15 | C13 | H22 | H23 | 119.2° | 120.0° |
| C13 | C15 | H27 | H28 | 120.0° | 120.0° |
| C13 | C15 | H27 | H29 | 120.0° | 120.0° |
| C13 | C15 | H28 | H29 | 120.0° | 120.1° |
| C14 | C12 | C11 | H19 | 48.8° | 55.0° |
| C14 | C12 | C11 | H20 | 70.3° | 175.0° |
| C14 | C12 | C13 | H22 | 44.9° | 55.0° |
| C14 | C12 | C13 | H23 | 164.4° | 175.0° |
| C12 | C14 | H24 | H25 | 120.0° | 120.0° |
| C12 | C14 | H24 | H26 | 120.0° | 120.0° |
| C12 | C14 | H25 | H26 | 120.0° | 120.0° |
| H1 | C02 | C03 | H3 | 166.5° | 180.0° |
| H1 | C02 | C03 | H4 | 47.2° | 60.0° |
| H2 | C02 | C03 | H3 | 74.1° | 60.0° |
| H2 | C02 | C03 | H4 | 166.6° | 180.0° |
| H3 | C03 | C04 | H5 | 175.4° | 180.0° |
| H3 | C03 | C04 | H6 | 55.9° | 60.0° |
| H4 | C03 | C04 | H5 | 65.2° | 60.0° |
| H4 | C03 | C04 | H6 | 175.3° | 180.0° |
| H5 | C04 | C05 | H7 | 171.4° | 180.0° |
| H5 | C04 | C05 | H8 | 69.4° | 60.0° |
| H6 | C04 | C05 | H7 | 51.9° | 60.0° |
| H6 | C04 | C05 | H8 | 171.1° | 179.9° |
| H7 | C05 | C06 | H9 | 178.8° | 180.0° |
| H7 | C05 | C06 | H10 | 61.8° | 59.9° |
| H8 | C05 | C06 | H9 | 59.6° | 59.9° |
| H8 | C05 | C06 | H10 | 179.0° | 179.9° |
| H9 | C06 | C07 | H11 | 177.6° | 180.0° |
| H9 | C06 | C07 | H12 | 58.9° | 60.0° |
| H10 | C06 | C07 | H11 | 62.9° | 60.0° |
| H10 | C06 | C07 | H12 | 178.4° | 180.0° |
| H11 | C07 | C08 | H13 | 68.4° | 180.0° |
| H11 | C07 | C08 | H14 | 50.5° | 59.9° |
| H12 | C07 | C08 | H13 | 172.9° | 59.9° |
| H12 | C07 | C08 | H14 | 68.2° | 179.9° |
| H13 | C08 | C09 | H15 | 167.4° | 180.0° |
| H13 | C08 | C09 | H16 | 48.5° | 60.0° |
| H14 | C08 | C09 | H15 | 73.7° | 60.0° |
| H14 | C08 | C09 | H16 | 167.4° | 180.0° |
| H15 | C09 | C10 | H17 | 173.5° | 180.0° |
| H15 | C09 | C10 | H18 | 54.0° | 60.0° |
| H16 | C09 | C10 | H17 | 67.6° | 60.0° |
| H16 | C09 | C10 | H18 | 172.9° | 180.0° |
| H17 | C10 | C11 | H19 | 178.3° | 180.0° |
| H17 | C10 | C11 | H20 | 62.6° | 59.9° |
| H18 | C10 | C11 | H19 | 58.7° | 60.0° |
| H18 | C10 | C11 | H20 | 177.9° | 180.0° |
| H19 | C11 | C12 | H21 | 71.7° | 174.9° |
| H20 | C11 | C12 | H21 | 169.2° | 65.0° |
| H21 | C12 | C13 | H22 | 165.3° | 175.0° |
| H21 | C12 | C13 | H23 | 75.2° | 65.0° |
| H21 | C12 | C14 | H24 | 59.4° | NaN° |
| H21 | C12 | C14 | H25 | 60.6° | 60.0° |
| H21 | C12 | C14 | H26 | 179.4° | 60.0° |
| H22 | C13 | C15 | H27 | 59.8° | 180.0° |
| H22 | C13 | C15 | H28 | 179.7° | 60.0° |
| H22 | C13 | C15 | H29 | 60.2° | 60.0° |
| H23 | C13 | C15 | H27 | 59.8° | 60.0° |
| H23 | C13 | C15 | H28 | 60.2° | 180.0° |
| H23 | C13 | C15 | H29 | 179.8° | 59.9° |
| H24 | C14 | H25 | H26 | 120.0° | 120.1° |
| H27 | C15 | H28 | H29 | 120.0° | 120.0° |
