BJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.53Å | 0.00Å | |
| C04 | C03 | sing | 1.53Å | 0.00Å | |
| C05 | C06 | sing | 1.53Å | 0.00Å | |
| C03 | C02 | sing | 1.53Å | 0.00Å | |
| C02 | C01 | sing | 1.53Å | 0.00Å | |
| C06 | C07 | sing | 1.53Å | 0.00Å | |
| C07 | C08 | sing | 1.53Å | 0.00Å | |
| C08 | C09 | sing | 1.53Å | 0.00Å | |
| C09 | C10 | sing | 1.53Å | 0.00Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | C14 | sing | 1.51Å | 0.00Å | |
| C14 | O15 | doub | 1.21Å | 0.00Å | |
| C14 | N16 | sing | 1.35Å | 0.00Å | |
| C10 | H1 | sing | 1.09Å | 0.00Å | |
| C10 | H2 | sing | 1.09Å | 0.00Å | |
| C13 | H3 | sing | 1.09Å | 0.00Å | |
| C13 | H4 | sing | 1.09Å | 0.00Å | |
| C01 | H5 | sing | 1.09Å | 0.00Å | |
| C01 | H6 | sing | 1.09Å | 0.00Å | |
| C01 | H7 | sing | 1.09Å | 0.00Å | |
| C02 | H8 | sing | 1.09Å | 0.00Å | |
| C02 | H9 | sing | 1.09Å | 0.00Å | |
| C03 | H10 | sing | 1.09Å | 0.00Å | |
| C03 | H11 | sing | 1.09Å | 0.00Å | |
| C04 | H12 | sing | 1.09Å | 0.00Å | |
| C04 | H13 | sing | 1.09Å | 0.00Å | |
| C05 | H14 | sing | 1.09Å | 0.00Å | |
| C05 | H15 | sing | 1.09Å | 0.00Å | |
| C06 | H16 | sing | 1.09Å | 0.00Å | |
| C06 | H17 | sing | 1.09Å | 0.00Å | |
| C07 | H18 | sing | 1.09Å | 0.00Å | |
| C07 | H19 | sing | 1.09Å | 0.00Å | |
| C08 | H20 | sing | 1.09Å | 0.00Å | |
| C08 | H21 | sing | 1.09Å | 0.00Å | |
| C09 | H22 | sing | 1.09Å | 0.00Å | |
| C09 | H23 | sing | 1.09Å | 0.00Å | |
| C11 | H24 | sing | 1.09Å | 0.00Å | |
| C11 | H25 | sing | 1.09Å | 0.00Å | |
| C12 | H26 | sing | 1.09Å | 0.00Å | |
| C12 | H27 | sing | 1.09Å | 0.00Å | |
| N16 | H28 | sing | 0.97Å | 0.00Å | |
| N16 | C1 | sing | 1.46Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | O2 | sing | 1.34Å | 0.00Å | |
| O2 | H29 | sing | 0.97Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | H30 | sing | 1.09Å | 0.00Å | |
| C1 | H31 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 90.0° | 109.5° |
| C04 | C05 | C06 | 90.0° | 109.4° |
| C05 | C04 | H12 | 90.0° | 109.5° |
| C05 | C04 | H13 | 90.0° | 109.5° |
| C04 | C05 | H14 | 90.0° | 109.5° |
| C04 | C05 | H15 | 90.0° | 109.4° |
| C04 | C03 | C02 | 90.0° | 109.5° |
| C04 | C03 | H10 | 90.0° | 109.5° |
| C04 | C03 | H11 | 90.0° | 109.4° |
| C03 | C04 | H12 | 90.0° | 109.5° |
| C03 | C04 | H13 | 90.0° | 109.4° |
| C05 | C06 | C07 | 90.0° | 109.4° |
| C06 | C05 | H14 | 90.0° | 109.5° |
| C06 | C05 | H15 | 90.0° | 109.4° |
| C05 | C06 | H16 | 90.0° | 109.5° |
| C05 | C06 | H17 | 90.0° | 109.4° |
| C03 | C02 | C01 | 90.0° | 109.5° |
| C03 | C02 | H8 | 90.0° | 109.5° |
| C03 | C02 | H9 | 90.0° | 109.4° |
| C02 | C03 | H10 | 90.0° | 109.5° |
| C02 | C03 | H11 | 90.0° | 109.4° |
| C02 | C01 | H5 | 90.0° | 109.4° |
| C02 | C01 | H6 | 90.0° | 109.5° |
| C02 | C01 | H7 | 90.0° | 109.5° |
| C01 | C02 | H8 | 90.0° | 109.5° |
| C01 | C02 | H9 | 90.0° | 109.4° |
| C06 | C07 | C08 | 90.0° | 109.5° |
| C07 | C06 | H16 | 90.0° | 109.5° |
| C07 | C06 | H17 | 90.0° | 109.4° |
| C06 | C07 | H18 | 90.0° | 109.5° |
| C06 | C07 | H19 | 90.0° | 109.5° |
| C07 | C08 | C09 | 90.0° | 109.5° |
| C08 | C07 | H18 | 90.0° | 109.5° |
| C08 | C07 | H19 | 90.0° | 109.4° |
| C07 | C08 | H20 | 90.0° | 109.5° |
| C07 | C08 | H21 | 90.0° | 109.4° |
| C08 | C09 | C10 | 90.0° | 109.5° |
| C09 | C08 | H20 | 90.0° | 109.5° |
| C09 | C08 | H21 | 90.0° | 109.4° |
| C08 | C09 | H22 | 90.0° | 109.4° |
| C08 | C09 | H23 | 90.0° | 109.5° |
| C09 | C10 | C11 | 90.0° | 109.5° |
| C09 | C10 | H1 | 90.0° | 109.5° |
| C09 | C10 | H2 | 90.0° | 109.4° |
| C10 | C09 | H22 | 90.0° | 109.4° |
| C10 | C09 | H23 | 90.0° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C11 | C10 | H1 | 90.0° | 109.5° |
| C11 | C10 | H2 | 90.0° | 109.4° |
| C10 | C11 | H24 | 90.0° | 109.5° |
| C10 | C11 | H25 | 90.0° | 109.4° |
| C11 | C12 | C13 | 90.0° | 109.5° |
| C12 | C11 | H24 | 90.0° | 109.5° |
| C12 | C11 | H25 | 90.0° | 109.5° |
| C11 | C12 | H26 | 90.0° | 109.4° |
| C11 | C12 | H27 | 90.0° | 109.5° |
| C12 | C13 | C14 | 90.0° | 109.5° |
| C12 | C13 | H3 | 90.0° | 109.5° |
| C12 | C13 | H4 | 90.0° | 109.4° |
| C13 | C12 | H26 | 90.0° | 109.4° |
| C13 | C12 | H27 | 90.0° | 109.5° |
| C13 | C14 | O15 | 90.0° | 120.0° |
| C13 | C14 | N16 | 90.0° | 120.0° |
| C14 | C13 | H3 | 90.0° | 109.5° |
| C14 | C13 | H4 | 90.0° | 109.4° |
| O15 | C14 | N16 | 90.0° | 120.0° |
| C14 | N16 | H28 | 90.0° | 120.0° |
| C14 | N16 | C1 | 90.0° | 120.0° |
| H1 | C10 | H2 | 90.0° | 109.5° |
| H3 | C13 | H4 | 90.0° | 109.5° |
| H5 | C01 | H6 | 90.0° | 109.5° |
| H5 | C01 | H7 | 90.0° | 109.4° |
| H6 | C01 | H7 | 90.0° | 109.5° |
| H8 | C02 | H9 | 90.0° | 109.5° |
| H10 | C03 | H11 | 90.0° | 109.5° |
| H12 | C04 | H13 | 90.0° | 109.5° |
| H14 | C05 | H15 | 90.0° | 109.5° |
| H16 | C06 | H17 | 90.0° | 109.5° |
| H18 | C07 | H19 | 90.0° | 109.5° |
| H20 | C08 | H21 | 90.0° | 109.5° |
| H22 | C09 | H23 | 90.0° | 109.5° |
| H24 | C11 | H25 | 90.0° | 109.5° |
| H26 | C12 | H27 | 90.0° | 109.5° |
| H28 | N16 | C1 | 90.0° | 120.0° |
| N16 | C1 | C2 | 90.0° | 109.5° |
| N16 | C1 | H30 | 90.0° | 109.5° |
| N16 | C1 | H31 | 90.0° | 109.4° |
| C1 | C2 | O2 | 90.0° | 120.0° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C2 | C1 | H30 | 90.0° | 109.5° |
| C2 | C1 | H31 | 90.0° | 109.5° |
| C2 | O2 | H29 | 90.0° | 117.0° |
| O2 | C2 | O1 | 90.0° | 120.0° |
| H30 | C1 | H31 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H12 | 90.0° | 120.1° |
| C05 | C04 | C03 | H13 | 90.0° | 120.0° |
| C04 | C05 | C06 | H14 | 90.0° | 120.0° |
| C04 | C05 | C06 | H15 | 90.0° | 119.9° |
| C05 | C04 | C03 | C02 | 90.0° | 180.0° |
| C04 | C05 | C06 | C07 | 90.0° | 180.0° |
| C05 | C04 | C03 | H10 | 90.0° | 59.9° |
| C05 | C04 | C03 | H11 | 90.0° | 60.0° |
| C05 | C04 | H12 | H13 | 90.0° | 120.0° |
| C04 | C05 | H14 | H15 | 90.0° | 120.0° |
| C04 | C05 | C06 | H16 | 90.0° | 60.0° |
| C04 | C05 | C06 | H17 | 90.0° | 60.1° |
| C03 | C04 | C05 | C06 | 90.0° | 180.0° |
| C04 | C03 | C02 | H10 | 90.0° | 120.1° |
| C04 | C03 | C02 | H11 | 90.0° | 120.0° |
| C04 | C03 | C02 | C01 | 90.0° | 180.0° |
| C04 | C03 | C02 | H8 | 90.0° | 59.9° |
| C04 | C03 | C02 | H9 | 90.0° | 60.0° |
| C04 | C03 | H10 | H11 | 90.0° | 120.0° |
| C03 | C04 | H12 | H13 | 90.0° | 120.0° |
| C03 | C04 | C05 | H14 | 90.0° | 60.0° |
| C03 | C04 | C05 | H15 | 90.0° | 60.1° |
| C05 | C06 | C07 | H16 | 90.0° | 120.0° |
| C05 | C06 | C07 | H17 | 90.0° | 119.9° |
| C05 | C06 | C07 | C08 | 90.0° | 180.0° |
| C06 | C05 | C04 | H12 | 90.0° | 60.0° |
| C06 | C05 | C04 | H13 | 90.0° | 60.0° |
| C06 | C05 | H14 | H15 | 90.0° | 120.0° |
| C05 | C06 | H16 | H17 | 90.0° | 120.0° |
| C05 | C06 | C07 | H18 | 90.0° | 60.0° |
| C05 | C06 | C07 | H19 | 90.0° | 60.0° |
| C03 | C02 | C01 | H8 | 90.0° | 120.1° |
| C03 | C02 | C01 | H9 | 90.0° | 120.0° |
| C03 | C02 | C01 | H5 | 90.0° | 60.0° |
| C03 | C02 | C01 | H6 | 90.0° | 59.9° |
| C03 | C02 | C01 | H7 | 90.0° | 180.0° |
| C03 | C02 | H8 | H9 | 90.0° | 120.0° |
| C02 | C03 | H10 | H11 | 90.0° | 120.0° |
| C02 | C03 | C04 | H12 | 90.0° | 59.9° |
| C02 | C03 | C04 | H13 | 90.0° | 60.0° |
| C02 | C01 | H5 | H6 | 90.0° | 120.0° |
| C02 | C01 | H5 | H7 | 90.0° | 120.0° |
| C02 | C01 | H6 | H7 | 90.0° | 120.1° |
| C01 | C02 | H8 | H9 | 90.0° | 120.0° |
| C01 | C02 | C03 | H10 | 90.0° | 59.9° |
| C01 | C02 | C03 | H11 | 90.0° | 60.0° |
| C06 | C07 | C08 | H18 | 90.0° | 120.1° |
| C06 | C07 | C08 | H19 | 90.0° | 120.0° |
| C06 | C07 | C08 | C09 | 90.0° | 180.0° |
| C07 | C06 | C05 | H14 | 90.0° | 60.0° |
| C07 | C06 | C05 | H15 | 90.0° | 60.1° |
| C07 | C06 | H16 | H17 | 90.0° | 120.0° |
| C06 | C07 | H18 | H19 | 90.0° | 120.0° |
| C06 | C07 | C08 | H20 | 90.0° | 59.9° |
| C06 | C07 | C08 | H21 | 90.0° | 60.0° |
| C07 | C08 | C09 | H20 | 90.0° | 120.1° |
| C07 | C08 | C09 | H21 | 90.0° | 120.0° |
| C07 | C08 | C09 | C10 | 90.0° | 180.0° |
| C08 | C07 | C06 | H16 | 90.0° | 60.0° |
| C08 | C07 | C06 | H17 | 90.0° | 60.1° |
| C08 | C07 | H18 | H19 | 90.0° | 120.0° |
| C07 | C08 | H20 | H21 | 90.0° | 120.0° |
| C07 | C08 | C09 | H22 | 90.0° | 60.0° |
| C07 | C08 | C09 | H23 | 90.0° | 59.9° |
| C08 | C09 | C10 | H22 | 90.0° | 120.0° |
| C08 | C09 | C10 | H23 | 90.0° | 120.1° |
| C08 | C09 | C10 | C11 | 90.0° | 180.0° |
| C08 | C09 | C10 | H1 | 90.0° | 59.9° |
| C08 | C09 | C10 | H2 | 90.0° | 60.0° |
| C09 | C08 | C07 | H18 | 90.0° | 59.9° |
| C09 | C08 | C07 | H19 | 90.0° | 60.0° |
| C09 | C08 | H20 | H21 | 90.0° | 120.0° |
| C08 | C09 | H22 | H23 | 90.0° | 120.0° |
| C09 | C10 | C11 | H1 | 90.0° | 120.1° |
| C09 | C10 | C11 | H2 | 90.0° | 120.0° |
| C09 | C10 | C11 | C12 | 90.0° | 180.0° |
| C09 | C10 | H1 | H2 | 90.0° | 120.0° |
| C10 | C09 | C08 | H20 | 90.0° | 59.9° |
| C10 | C09 | C08 | H21 | 90.0° | 60.0° |
| C10 | C09 | H22 | H23 | 90.0° | 120.0° |
| C09 | C10 | C11 | H24 | 90.0° | 59.9° |
| C09 | C10 | C11 | H25 | 90.0° | 60.0° |
| C10 | C11 | C12 | H24 | 90.0° | 120.0° |
| C10 | C11 | C12 | H25 | 90.0° | 119.9° |
| C10 | C11 | C12 | C13 | 90.0° | 180.0° |
| C11 | C10 | H1 | H2 | 90.0° | 120.0° |
| C11 | C10 | C09 | H22 | 90.0° | 60.0° |
| C11 | C10 | C09 | H23 | 90.0° | 59.9° |
| C10 | C11 | H24 | H25 | 90.0° | 119.9° |
| C10 | C11 | C12 | H26 | 90.0° | 60.0° |
| C10 | C11 | C12 | H27 | 90.0° | 59.9° |
| C11 | C12 | C13 | H26 | 90.0° | 120.0° |
| C11 | C12 | C13 | H27 | 90.0° | 120.1° |
| C11 | C12 | C13 | C14 | 90.0° | 180.0° |
| C12 | C11 | C10 | H1 | 90.0° | 59.9° |
| C12 | C11 | C10 | H2 | 90.0° | 60.0° |
| C11 | C12 | C13 | H3 | 90.0° | 59.9° |
| C11 | C12 | C13 | H4 | 90.0° | 60.0° |
| C12 | C11 | H24 | H25 | 90.0° | 120.1° |
| C11 | C12 | H26 | H27 | 90.0° | 120.0° |
| C12 | C13 | C14 | H3 | 90.0° | 120.1° |
| C12 | C13 | C14 | H4 | 90.0° | 120.0° |
| C12 | C13 | C14 | O15 | 90.0° | 0.1° |
| C12 | C13 | C14 | N16 | 90.0° | 180.0° |
| C12 | C13 | H3 | H4 | 90.0° | 120.0° |
| C13 | C12 | C11 | H24 | 90.0° | 60.0° |
| C13 | C12 | C11 | H25 | 90.0° | 60.1° |
| C13 | C12 | H26 | H27 | 90.0° | 120.0° |
| C13 | C14 | O15 | N16 | 90.0° | 179.9° |
| C14 | C13 | H3 | H4 | 90.0° | 120.0° |
| C14 | C13 | C12 | H26 | 90.0° | 60.0° |
| C14 | C13 | C12 | H27 | 90.0° | 59.9° |
| C13 | C14 | N16 | H28 | 90.0° | 0.1° |
| C13 | C14 | N16 | C1 | 90.0° | 180.0° |
| O15 | C14 | C13 | H3 | 90.0° | 120.0° |
| O15 | C14 | C13 | H4 | 90.0° | 120.0° |
| O15 | C14 | N16 | H28 | 90.0° | 180.0° |
| O15 | C14 | N16 | C1 | 90.0° | 0.1° |
| N16 | C14 | C13 | H3 | 90.0° | 59.9° |
| N16 | C14 | C13 | H4 | 90.0° | 60.0° |
| C14 | N16 | H28 | C1 | 90.0° | 179.9° |
| C14 | N16 | C1 | C2 | 90.0° | 180.0° |
| C14 | N16 | C1 | H30 | 90.0° | 59.9° |
| C14 | N16 | C1 | H31 | 90.0° | 60.0° |
| H1 | C10 | C09 | H22 | 90.0° | 60.0° |
| H1 | C10 | C09 | H23 | 90.0° | 180.0° |
| H1 | C10 | C11 | H24 | 90.0° | 180.0° |
| H1 | C10 | C11 | H25 | 90.0° | 60.0° |
| H2 | C10 | C09 | H22 | 90.0° | 180.0° |
| H2 | C10 | C09 | H23 | 90.0° | 60.0° |
| H2 | C10 | C11 | H24 | 90.0° | 60.0° |
| H2 | C10 | C11 | H25 | 90.0° | 180.0° |
| H3 | C13 | C12 | H26 | 90.0° | 60.0° |
| H3 | C13 | C12 | H27 | 90.0° | 180.0° |
| H4 | C13 | C12 | H26 | 90.0° | 180.0° |
| H4 | C13 | C12 | H27 | 90.0° | 60.0° |
| H5 | C01 | H6 | H7 | 90.0° | 120.0° |
| H5 | C01 | C02 | H8 | 90.0° | 60.0° |
| H5 | C01 | C02 | H9 | 90.0° | 180.0° |
| H6 | C01 | C02 | H8 | 90.0° | 180.0° |
| H6 | C01 | C02 | H9 | 90.0° | 60.0° |
| H7 | C01 | C02 | H8 | 90.0° | 59.9° |
| H7 | C01 | C02 | H9 | 90.0° | 60.0° |
| H8 | C02 | C03 | H10 | 90.0° | 180.0° |
| H8 | C02 | C03 | H11 | 90.0° | 60.0° |
| H9 | C02 | C03 | H10 | 90.0° | 60.0° |
| H9 | C02 | C03 | H11 | 90.0° | 180.0° |
| H10 | C03 | C04 | H12 | 90.0° | NaN° |
| H10 | C03 | C04 | H13 | 90.0° | 60.0° |
| H11 | C03 | C04 | H12 | 90.0° | 60.0° |
| H11 | C03 | C04 | H13 | 90.0° | 180.0° |
| H12 | C04 | C05 | H14 | 90.0° | 180.0° |
| H12 | C04 | C05 | H15 | 90.0° | 60.0° |
| H13 | C04 | C05 | H14 | 90.0° | 60.0° |
| H13 | C04 | C05 | H15 | 90.0° | 180.0° |
| H14 | C05 | C06 | H16 | 90.0° | 180.0° |
| H14 | C05 | C06 | H17 | 90.0° | 59.9° |
| H15 | C05 | C06 | H16 | 90.0° | 59.9° |
| H15 | C05 | C06 | H17 | 90.0° | 180.0° |
| H16 | C06 | C07 | H18 | 90.0° | 180.0° |
| H16 | C06 | C07 | H19 | 90.0° | 60.0° |
| H17 | C06 | C07 | H18 | 90.0° | 60.0° |
| H17 | C06 | C07 | H19 | 90.0° | 180.0° |
| H18 | C07 | C08 | H20 | 90.0° | NaN° |
| H18 | C07 | C08 | H21 | 90.0° | 60.0° |
| H19 | C07 | C08 | H20 | 90.0° | 60.0° |
| H19 | C07 | C08 | H21 | 90.0° | 180.0° |
| H20 | C08 | C09 | H22 | 90.0° | 60.0° |
| H20 | C08 | C09 | H23 | 90.0° | 180.0° |
| H21 | C08 | C09 | H22 | 90.0° | 180.0° |
| H21 | C08 | C09 | H23 | 90.0° | 60.0° |
| H24 | C11 | C12 | H26 | 90.0° | 60.0° |
| H24 | C11 | C12 | H27 | 90.0° | 180.0° |
| H25 | C11 | C12 | H26 | 90.0° | 180.0° |
| H25 | C11 | C12 | H27 | 90.0° | 60.0° |
| H28 | N16 | C1 | C2 | 90.0° | 0.1° |
| H28 | N16 | C1 | H30 | 90.0° | 120.0° |
| H28 | N16 | C1 | H31 | 90.0° | 120.0° |
| N16 | C1 | C2 | H30 | 90.0° | 120.0° |
| N16 | C1 | C2 | H31 | 90.0° | 120.0° |
| N16 | C1 | C2 | O2 | 90.0° | 180.0° |
| N16 | C1 | C2 | O1 | 90.0° | 0.1° |
| N16 | C1 | H30 | H31 | 90.0° | 120.0° |
| C1 | C2 | O2 | O1 | 90.0° | 179.9° |
| C1 | C2 | O2 | H29 | 90.0° | 180.0° |
| C2 | C1 | H30 | H31 | 90.0° | 120.0° |
| O2 | C2 | C1 | H30 | 90.0° | 60.0° |
| O2 | C2 | C1 | H31 | 90.0° | 60.0° |
| H29 | O2 | C2 | O1 | 90.0° | 0.1° |
| O1 | C2 | C1 | H30 | 90.0° | 120.0° |
| O1 | C2 | C1 | H31 | 90.0° | 120.0° |
