5BV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C32 | sing | 1.47Å | 1.45Å | |
| O34 | C33 | doub | 1.21Å | 1.23Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C33 | C32 | sing | 1.51Å | 1.52Å | |
| C33 | O35 | sing | 1.34Å | 1.31Å | |
| C | C43 | sing | 1.51Å | 1.55Å | |
| O35 | C36 | sing | 1.45Å | 1.45Å | |
| C36 | C43 | sing | 1.53Å | 1.51Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C36 | H6 | sing | 1.09Å | 1.10Å | |
| C37 | H7 | sing | 1.09Å | 1.10Å | |
| C37 | H8 | sing | 1.09Å | 1.10Å | |
| C38 | H9 | sing | 1.09Å | 1.10Å | |
| C38 | H10 | sing | 1.09Å | 1.10Å | |
| C39 | H11 | sing | 1.09Å | 1.10Å | |
| C39 | H12 | sing | 1.09Å | 1.10Å | |
| C40 | H13 | sing | 1.09Å | 1.10Å | |
| C40 | H14 | sing | 1.09Å | 1.10Å | |
| C41 | H15 | sing | 1.09Å | 1.10Å | |
| C41 | H16 | sing | 1.09Å | 1.10Å | |
| C42 | H17 | sing | 1.09Å | 1.10Å | |
| C42 | H18 | sing | 1.09Å | 1.10Å | |
| C42 | H19 | sing | 1.09Å | 1.10Å | |
| C43 | H20 | sing | 1.09Å | 1.10Å | |
| C44 | H21 | sing | 1.09Å | 1.10Å | |
| C44 | H22 | sing | 1.09Å | 1.10Å | |
| C44 | H23 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C32 | C33 | 110.0° | 109.5° |
| C32 | N | H | 109.5° | 111.0° |
| C32 | N | H2 | 109.5° | 111.0° |
| N | C32 | H4 | 109.4° | 109.5° |
| N | C32 | H5 | 109.3° | 109.5° |
| O34 | C33 | C32 | 124.6° | 120.0° |
| O34 | C33 | O35 | 123.4° | 120.0° |
| O | C | C43 | 121.4° | 119.9° |
| O | C | OXT | 121.0° | 120.0° |
| C32 | C33 | O35 | 112.0° | 120.0° |
| C33 | C32 | H4 | 109.3° | 109.5° |
| C33 | C32 | H5 | 109.3° | 109.5° |
| C33 | O35 | C36 | 117.5° | 117.0° |
| C | C43 | C36 | 110.6° | 109.5° |
| C | C43 | C44 | 109.4° | 109.5° |
| C | C43 | H20 | 108.7° | 109.5° |
| C43 | C | OXT | 117.6° | 120.1° |
| O35 | C36 | C43 | 105.2° | 109.5° |
| O35 | C36 | C37 | 107.8° | 109.5° |
| O35 | C36 | H6 | 112.1° | 109.4° |
| C43 | C36 | C37 | 109.3° | 109.5° |
| C36 | C43 | C44 | 110.0° | 109.5° |
| C43 | C36 | H6 | 111.2° | 109.5° |
| C36 | C43 | H20 | 109.2° | 109.4° |
| C36 | C37 | C38 | 110.8° | 109.5° |
| C37 | C36 | H6 | 111.0° | 109.4° |
| C36 | C37 | H7 | 109.1° | 109.5° |
| C36 | C37 | H8 | 109.1° | 109.4° |
| C37 | C38 | C39 | 108.6° | 109.5° |
| C38 | C37 | H7 | 109.2° | 109.5° |
| C38 | C37 | H8 | 109.1° | 109.5° |
| C37 | C38 | H9 | 109.7° | 109.5° |
| C37 | C38 | H10 | 109.7° | 109.5° |
| C38 | C39 | C40 | 109.6° | 109.5° |
| C39 | C38 | H9 | 109.7° | 109.5° |
| C39 | C38 | H10 | 109.7° | 109.5° |
| C38 | C39 | H11 | 109.4° | 109.5° |
| C38 | C39 | H12 | 109.4° | 109.5° |
| C44 | C43 | H20 | 108.9° | 109.5° |
| C43 | C44 | H21 | 109.5° | 109.5° |
| C43 | C44 | H22 | 109.5° | 109.5° |
| C43 | C44 | H23 | 109.4° | 109.5° |
| C39 | C40 | C41 | 109.6° | 109.5° |
| C40 | C39 | H11 | 109.4° | 109.5° |
| C40 | C39 | H12 | 109.4° | 109.5° |
| C39 | C40 | H13 | 109.4° | 109.5° |
| C39 | C40 | H14 | 109.4° | 109.4° |
| C40 | C41 | C42 | 109.1° | 109.5° |
| C41 | C40 | H13 | 109.4° | 109.5° |
| C41 | C40 | H14 | 109.4° | 109.5° |
| C40 | C41 | H15 | 109.6° | 109.5° |
| C40 | C41 | H16 | 109.6° | 109.5° |
| C42 | C41 | H15 | 109.6° | 109.5° |
| C42 | C41 | H16 | 109.6° | 109.5° |
| C41 | C42 | H17 | 109.5° | 109.5° |
| C41 | C42 | H18 | 109.5° | 109.5° |
| C41 | C42 | H19 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| H4 | C32 | H5 | 109.5° | 109.4° |
| H7 | C37 | H8 | 109.5° | 109.5° |
| H9 | C38 | H10 | 109.5° | 109.4° |
| H11 | C39 | H12 | 109.5° | 109.4° |
| H13 | C40 | H14 | 109.5° | 109.5° |
| H15 | C41 | H16 | 109.4° | 109.4° |
| H17 | C42 | H18 | 109.4° | 109.5° |
| H17 | C42 | H19 | 109.5° | 109.5° |
| H18 | C42 | H19 | 109.5° | 109.4° |
| H21 | C44 | H22 | 109.5° | 109.5° |
| H21 | C44 | H23 | 109.5° | 109.4° |
| H22 | C44 | H23 | 109.4° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C32 | C33 | O34 | 43.5° | 0.0° |
| N | C32 | C33 | H4 | 120.1° | 120.0° |
| N | C32 | C33 | H5 | 120.1° | 120.1° |
| N | C32 | C33 | O35 | 135.4° | 180.0° |
| C32 | N | H | H2 | 120.0° | 124.0° |
| N | C32 | H4 | H5 | 119.8° | 120.0° |
| O34 | C33 | C32 | O35 | 178.9° | 180.0° |
| O34 | C33 | O35 | C36 | 18.7° | 0.1° |
| O34 | C33 | C32 | H4 | 163.6° | 120.0° |
| O34 | C33 | C32 | H5 | 76.6° | 120.0° |
| O | C | C43 | OXT | 178.7° | 180.0° |
| O | C | C43 | C36 | 63.0° | 120.1° |
| O | C | C43 | C44 | 58.3° | 0.0° |
| O | C | C43 | H20 | 177.1° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C32 | C33 | O35 | C36 | 162.4° | 180.0° |
| C33 | C32 | N | H | 180.0° | 56.1° |
| C33 | C32 | N | H2 | 60.0° | 180.0° |
| C33 | C32 | H4 | H5 | 119.8° | 120.0° |
| C33 | O35 | C36 | C43 | 164.6° | 89.9° |
| C33 | O35 | C36 | C37 | 78.8° | 150.0° |
| O35 | C33 | C32 | H4 | 15.4° | 60.0° |
| O35 | C33 | C32 | H5 | 104.5° | 59.9° |
| C33 | O35 | C36 | H6 | 43.6° | 30.1° |
| C | C43 | C36 | O35 | 54.9° | 59.9° |
| C | C43 | C36 | C44 | 121.0° | 120.1° |
| C | C43 | C36 | H20 | 119.6° | 120.0° |
| C | C43 | C36 | C37 | 170.5° | 180.0° |
| C | C43 | C44 | H20 | 118.7° | 120.0° |
| C | C43 | C36 | H6 | 66.7° | 60.1° |
| C | C43 | C44 | H21 | 180.0° | 60.0° |
| C | C43 | C44 | H22 | 60.0° | 60.0° |
| C | C43 | C44 | H23 | 60.0° | 180.0° |
| C43 | C | OXT | HXT | 178.6° | 180.0° |
| O35 | C36 | C43 | C37 | 115.5° | 120.0° |
| O35 | C36 | C43 | H6 | 121.6° | 120.0° |
| O35 | C36 | C37 | H6 | 123.2° | 119.9° |
| O35 | C36 | C37 | C38 | 126.4° | 65.0° |
| O35 | C36 | C43 | C44 | 175.9° | 180.0° |
| O35 | C36 | C37 | H7 | 113.4° | 175.0° |
| O35 | C36 | C37 | H8 | 6.2° | 55.0° |
| O35 | C36 | C43 | H20 | 64.6° | 60.0° |
| C43 | C36 | C37 | H6 | 123.0° | 120.0° |
| C43 | C36 | C37 | C38 | 119.8° | 175.0° |
| C36 | C43 | C44 | H20 | 119.7° | 120.0° |
| C43 | C36 | C37 | H7 | 0.5° | 55.0° |
| C43 | C36 | C37 | H8 | 120.0° | 65.0° |
| C36 | C43 | C44 | H21 | 58.3° | 60.0° |
| C36 | C43 | C44 | H22 | 61.7° | 179.9° |
| C36 | C43 | C44 | H23 | 178.4° | 60.0° |
| C36 | C43 | C | OXT | 118.3° | 60.0° |
| C36 | C37 | C38 | H7 | 120.2° | 120.0° |
| C36 | C37 | C38 | H8 | 120.2° | 120.0° |
| C36 | C37 | C38 | C39 | 159.2° | 180.0° |
| C37 | C36 | C43 | C44 | 68.6° | 60.0° |
| C36 | C37 | H7 | H8 | 119.4° | 120.0° |
| C36 | C37 | C38 | H9 | 80.9° | 60.0° |
| C36 | C37 | C38 | H10 | 39.4° | 60.0° |
| C37 | C36 | C43 | H20 | 50.9° | 60.0° |
| C37 | C38 | C39 | H9 | 119.9° | 120.0° |
| C37 | C38 | C39 | H10 | 119.9° | 120.0° |
| C37 | C38 | C39 | C40 | 66.9° | 180.0° |
| C38 | C37 | C36 | H6 | 3.2° | 55.0° |
| C38 | C37 | H7 | H8 | 119.4° | 120.0° |
| C37 | C38 | H9 | H10 | 120.4° | 120.0° |
| C37 | C38 | C39 | H11 | 173.1° | 60.0° |
| C37 | C38 | C39 | H12 | 53.1° | 60.0° |
| C38 | C39 | C40 | H11 | 120.0° | 120.0° |
| C38 | C39 | C40 | H12 | 120.0° | 120.0° |
| C38 | C39 | C40 | C41 | 168.6° | 180.0° |
| C39 | C38 | C37 | H7 | 39.0° | 60.0° |
| C39 | C38 | C37 | H8 | 80.6° | 60.0° |
| C39 | C38 | H9 | H10 | 120.4° | 120.0° |
| C38 | C39 | H11 | H12 | 119.9° | 120.0° |
| C38 | C39 | C40 | H13 | 48.6° | 60.0° |
| C38 | C39 | C40 | H14 | 71.4° | 60.0° |
| C44 | C43 | C36 | H6 | 54.3° | 60.0° |
| C43 | C44 | H21 | H22 | 120.0° | 120.0° |
| C43 | C44 | H21 | H23 | 120.0° | 120.0° |
| C43 | C44 | H22 | H23 | 120.0° | 120.0° |
| C44 | C43 | C | OXT | 120.3° | 180.0° |
| C39 | C40 | C41 | H13 | 120.0° | 120.0° |
| C39 | C40 | C41 | H14 | 120.0° | 120.0° |
| C39 | C40 | C41 | C42 | 168.2° | 180.0° |
| C40 | C39 | C38 | H9 | 52.9° | 60.0° |
| C40 | C39 | C38 | H10 | 173.2° | 60.0° |
| C40 | C39 | H11 | H12 | 119.9° | 120.0° |
| C39 | C40 | H13 | H14 | 119.9° | 120.0° |
| C39 | C40 | C41 | H15 | 71.9° | 60.0° |
| C39 | C40 | C41 | H16 | 48.2° | 60.0° |
| C40 | C41 | C42 | H15 | 120.0° | 120.0° |
| C40 | C41 | C42 | H16 | 120.0° | 120.0° |
| C41 | C40 | C39 | H11 | 71.4° | 60.0° |
| C41 | C40 | C39 | H12 | 48.6° | 60.0° |
| C41 | C40 | H13 | H14 | 119.9° | 120.0° |
| C40 | C41 | H15 | H16 | 120.2° | 120.0° |
| C40 | C41 | C42 | H17 | 180.0° | 60.0° |
| C40 | C41 | C42 | H18 | 60.0° | 60.0° |
| C40 | C41 | C42 | H19 | 60.0° | 180.0° |
| C42 | C41 | C40 | H13 | 48.1° | 60.0° |
| C42 | C41 | C40 | H14 | 71.8° | 60.0° |
| C42 | C41 | H15 | H16 | 120.2° | 120.0° |
| C41 | C42 | H17 | H18 | 120.0° | 120.0° |
| C41 | C42 | H17 | H19 | 120.0° | 120.0° |
| C41 | C42 | H18 | H19 | 120.0° | 120.0° |
| H | N | C32 | H4 | 59.9° | 176.1° |
| H | N | C32 | H5 | 59.9° | 64.0° |
| H2 | N | C32 | H4 | 60.1° | 60.0° |
| H2 | N | C32 | H5 | 180.0° | 60.0° |
| H6 | C36 | C37 | H7 | 123.5° | 65.0° |
| H6 | C36 | C37 | H8 | 116.9° | 175.0° |
| H6 | C36 | C43 | H20 | 173.8° | 180.0° |
| H7 | C37 | C38 | H9 | 158.9° | NaN° |
| H7 | C37 | C38 | H10 | 80.8° | 60.0° |
| H8 | C37 | C38 | H9 | 39.3° | 60.0° |
| H8 | C37 | C38 | H10 | 159.6° | 180.0° |
| H9 | C38 | C39 | H11 | 67.1° | 180.0° |
| H9 | C38 | C39 | H12 | 172.9° | 60.0° |
| H10 | C38 | C39 | H11 | 53.2° | 60.0° |
| H10 | C38 | C39 | H12 | 66.8° | 180.0° |
| H11 | C39 | C40 | H13 | 168.6° | 180.0° |
| H11 | C39 | C40 | H14 | 48.7° | 60.0° |
| H12 | C39 | C40 | H13 | 71.4° | 60.0° |
| H12 | C39 | C40 | H14 | 168.6° | 180.0° |
| H13 | C40 | C41 | H15 | 168.1° | 180.0° |
| H13 | C40 | C41 | H16 | 71.9° | 60.0° |
| H14 | C40 | C41 | H15 | 48.1° | 60.0° |
| H14 | C40 | C41 | H16 | 168.2° | 179.9° |
| H15 | C41 | C42 | H17 | 60.0° | 180.0° |
| H15 | C41 | C42 | H18 | 180.0° | 60.0° |
| H15 | C41 | C42 | H19 | 60.0° | 60.0° |
| H16 | C41 | C42 | H17 | 60.0° | 60.0° |
| H16 | C41 | C42 | H18 | 60.0° | 179.9° |
| H16 | C41 | C42 | H19 | 180.0° | 60.0° |
| H17 | C42 | H18 | H19 | 120.0° | 120.0° |
| H20 | C43 | C44 | H21 | 61.3° | 179.9° |
| H20 | C43 | C44 | H22 | 178.6° | 60.0° |
| H20 | C43 | C44 | H23 | 58.7° | 60.0° |
| H20 | C43 | C | OXT | 1.5° | 60.0° |
| H21 | C44 | H22 | H23 | 120.0° | 120.0° |
