B31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | sing | 1.53Å | 1.54Å | |
| N01 | C01 | sing | 1.46Å | 1.46Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | N03 | sing | 1.47Å | 1.49Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C04 | O04 | sing | 1.43Å | 1.43Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| O05 | C05 | sing | 1.43Å | 1.42Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| O06 | C06 | sing | 1.43Å | 1.43Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C51 | N01 | sing | 1.35Å | 1.39Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N03 | HN03 | sing | 1.01Å | 1.00Å | |
| N03 | HN0A | sing | 1.01Å | 1.00Å | |
| C11 | O04 | sing | 1.43Å | 1.43Å | |
| C21 | O05 | sing | 1.43Å | 1.44Å | |
| O06 | HO06 | sing | 0.97Å | 0.95Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N12 | C12 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O13 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | O14 | sing | 1.43Å | 1.42Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O11 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | N16 | sing | 1.47Å | 1.50Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| N12 | HN1A | sing | 1.01Å | 1.00Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N16 | HN1B | sing | 1.01Å | 1.00Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C22 | C21 | sing | 1.54Å | 1.50Å | |
| O21 | C21 | sing | 1.44Å | 1.42Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | C22 | sing | 1.43Å | 1.42Å | |
| C23 | C22 | sing | 1.55Å | 1.49Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.55Å | 1.52Å | |
| C23 | O23 | sing | 1.43Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | O21 | sing | 1.45Å | 1.43Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | O25 | sing | 1.43Å | 1.42Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O51 | C51 | doub | 1.21Å | 1.22Å | |
| C51 | C52 | sing | 1.51Å | 1.53Å | |
| C53 | C52 | sing | 1.53Å | 1.53Å | |
| C52 | O52 | sing | 1.43Å | 1.43Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C54 | C53 | sing | 1.53Å | 1.53Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| N54 | C54 | sing | 1.47Å | 1.47Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| N54 | HN54 | sing | 1.01Å | 1.00Å | |
| N54 | HN5A | sing | 1.01Å | 1.00Å | |
| O52 | HO52 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | N01 | 106.5° | 109.5° |
| C06 | C01 | C02 | 110.4° | 109.5° |
| C06 | C01 | H01 | 110.1° | 109.5° |
| C01 | C06 | C05 | 110.1° | 109.5° |
| C01 | C06 | O06 | 107.6° | 109.5° |
| C01 | C06 | H06 | 110.2° | 109.5° |
| N01 | C01 | C02 | 107.1° | 109.4° |
| N01 | C01 | H01 | 113.1° | 109.5° |
| C01 | N01 | C51 | 119.0° | 120.0° |
| C01 | N01 | HN01 | 120.5° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.4° |
| C01 | C02 | C03 | 107.6° | 109.5° |
| C01 | C02 | H02 | 110.1° | 109.5° |
| C01 | C02 | H02A | 110.5° | 109.4° |
| C03 | C02 | H02 | 110.1° | 109.5° |
| C03 | C02 | H02A | 110.5° | 109.5° |
| C02 | C03 | C04 | 110.9° | 109.5° |
| C02 | C03 | N03 | 106.6° | 109.5° |
| C02 | C03 | H03 | 109.8° | 109.4° |
| H02 | C02 | H02A | 108.0° | 109.5° |
| C04 | C03 | N03 | 107.5° | 109.5° |
| C04 | C03 | H03 | 108.9° | 109.5° |
| C03 | C04 | C05 | 108.6° | 109.4° |
| C03 | C04 | O04 | 105.7° | 109.5° |
| C03 | C04 | H04 | 113.2° | 109.5° |
| N03 | C03 | H03 | 113.1° | 109.5° |
| C03 | N03 | HN03 | 109.5° | 111.0° |
| C03 | N03 | HN0A | 109.5° | 111.0° |
| C05 | C04 | O04 | 111.5° | 109.5° |
| C05 | C04 | H04 | 107.5° | 109.4° |
| C04 | C05 | O05 | 109.1° | 109.5° |
| C04 | C05 | C06 | 109.6° | 109.5° |
| C04 | C05 | H05 | 109.3° | 109.5° |
| O04 | C04 | H04 | 110.3° | 109.5° |
| C04 | O04 | C11 | 111.5° | 114.0° |
| O05 | C05 | C06 | 108.3° | 109.5° |
| O05 | C05 | H05 | 110.5° | 109.4° |
| C05 | O05 | C21 | 108.9° | 114.0° |
| C06 | C05 | H05 | 110.0° | 109.5° |
| C05 | C06 | O06 | 109.3° | 109.5° |
| C05 | C06 | H06 | 108.6° | 109.5° |
| O06 | C06 | H06 | 111.0° | 109.5° |
| C06 | O06 | HO06 | 109.5° | 114.0° |
| C51 | N01 | HN01 | 120.5° | 120.0° |
| N01 | C51 | O51 | 123.2° | 120.0° |
| N01 | C51 | C52 | 114.8° | 120.0° |
| HN03 | N03 | HN0A | 109.5° | 111.0° |
| O04 | C11 | C12 | 109.3° | 109.5° |
| O04 | C11 | O11 | 104.1° | 109.5° |
| O04 | C11 | H11 | 114.6° | 109.5° |
| O05 | C21 | C22 | 107.1° | 109.9° |
| O05 | C21 | O21 | 102.3° | 109.9° |
| O05 | C21 | H21 | 115.5° | 109.8° |
| C12 | C11 | O11 | 113.5° | 109.4° |
| C12 | C11 | H11 | 105.3° | 109.5° |
| C11 | C12 | N12 | 106.6° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.2° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| O11 | C11 | H11 | 110.4° | 109.5° |
| C11 | O11 | C15 | 115.0° | 114.1° |
| N12 | C12 | C13 | 106.3° | 109.5° |
| N12 | C12 | H12 | 114.0° | 109.5° |
| C12 | N12 | HN12 | 109.5° | 111.0° |
| C12 | N12 | HN1A | 109.5° | 111.0° |
| C13 | C12 | H12 | 109.5° | 109.6° |
| C12 | C13 | O13 | 108.1° | 109.5° |
| C12 | C13 | C14 | 108.9° | 109.1° |
| C12 | C13 | H13 | 110.6° | 109.6° |
| O13 | C13 | C14 | 108.9° | 109.5° |
| O13 | C13 | H13 | 110.5° | 109.6° |
| C13 | O13 | HO13 | 109.5° | 114.0° |
| C14 | C13 | H13 | 109.8° | 109.6° |
| C13 | C14 | C15 | 108.4° | 109.1° |
| C13 | C14 | O14 | 108.5° | 109.5° |
| C13 | C14 | H14 | 110.7° | 109.5° |
| C15 | C14 | O14 | 109.3° | 109.5° |
| C15 | C14 | H14 | 110.0° | 109.5° |
| C14 | C15 | O11 | 110.0° | 109.4° |
| C14 | C15 | C16 | 108.7° | 109.5° |
| C14 | C15 | H15 | 109.0° | 109.5° |
| O14 | C14 | H14 | 109.9° | 109.6° |
| C14 | O14 | HO14 | 109.5° | 114.0° |
| O11 | C15 | C16 | 107.4° | 109.5° |
| O11 | C15 | H15 | 110.2° | 109.5° |
| C16 | C15 | H15 | 111.5° | 109.5° |
| C15 | C16 | N16 | 105.1° | 109.5° |
| C15 | C16 | H16 | 110.9° | 109.5° |
| C15 | C16 | H16A | 111.9° | 109.5° |
| N16 | C16 | H16 | 111.0° | 109.5° |
| N16 | C16 | H16A | 111.9° | 109.5° |
| C16 | N16 | HN16 | 109.5° | 111.1° |
| C16 | N16 | HN1B | 109.4° | 111.0° |
| H16 | C16 | H16A | 106.2° | 109.4° |
| HN12 | N12 | HN1A | 109.4° | 111.0° |
| HN16 | N16 | HN1B | 109.5° | 111.0° |
| C22 | C21 | O21 | 109.8° | 107.4° |
| C22 | C21 | H21 | 108.8° | 109.9° |
| C21 | C22 | O22 | 108.4° | 110.5° |
| C21 | C22 | C23 | 104.3° | 104.2° |
| C21 | C22 | H22 | 113.3° | 110.5° |
| O21 | C21 | H21 | 113.1° | 109.9° |
| C21 | O21 | C24 | 108.0° | 106.9° |
| O22 | C22 | C23 | 109.0° | 110.6° |
| O22 | C22 | H22 | 108.9° | 110.4° |
| C22 | O22 | HO22 | 109.5° | 114.0° |
| C23 | C22 | H22 | 112.8° | 110.5° |
| C22 | C23 | C24 | 103.9° | 102.1° |
| C22 | C23 | O23 | 107.4° | 110.9° |
| C22 | C23 | H23 | 114.5° | 110.9° |
| C24 | C23 | O23 | 110.1° | 110.9° |
| C24 | C23 | H23 | 112.0° | 110.9° |
| C23 | C24 | C25 | 112.1° | 110.6° |
| C23 | C24 | O21 | 107.3° | 103.6° |
| C23 | C24 | H24 | 109.2° | 110.6° |
| O23 | C23 | H23 | 108.8° | 110.8° |
| C23 | O23 | HO23 | 109.5° | 114.0° |
| C25 | C24 | O21 | 109.7° | 110.6° |
| C25 | C24 | H24 | 106.8° | 110.6° |
| C24 | C25 | O25 | 107.5° | 109.4° |
| C24 | C25 | H25 | 110.1° | 109.5° |
| C24 | C25 | H25A | 110.5° | 109.5° |
| O21 | C24 | H24 | 111.7° | 110.6° |
| O25 | C25 | H25 | 110.1° | 109.5° |
| O25 | C25 | H25A | 110.6° | 109.5° |
| C25 | O25 | HO25 | 109.5° | 114.0° |
| H25 | C25 | H25A | 108.0° | 109.5° |
| O51 | C51 | C52 | 122.0° | 120.0° |
| C51 | C52 | C53 | 111.7° | 109.4° |
| C51 | C52 | O52 | 110.5° | 109.5° |
| C51 | C52 | H52 | 106.8° | 109.4° |
| C53 | C52 | O52 | 108.1° | 109.5° |
| C53 | C52 | H52 | 109.2° | 109.5° |
| C52 | C53 | C54 | 112.4° | 109.5° |
| C52 | C53 | H53 | 108.5° | 109.5° |
| C52 | C53 | H53A | 107.9° | 109.5° |
| O52 | C52 | H52 | 110.5° | 109.5° |
| C52 | O52 | HO52 | 109.5° | 113.9° |
| C54 | C53 | H53 | 108.5° | 109.4° |
| C54 | C53 | H53A | 107.9° | 109.5° |
| C53 | C54 | N54 | 109.3° | 109.5° |
| C53 | C54 | H54 | 109.5° | 109.4° |
| C53 | C54 | H54A | 109.5° | 109.5° |
| H53 | C53 | H53A | 111.8° | 109.5° |
| N54 | C54 | H54 | 109.5° | 109.5° |
| N54 | C54 | H54A | 109.5° | 109.5° |
| C54 | N54 | HN54 | 109.5° | 111.0° |
| C54 | N54 | HN5A | 109.4° | 111.0° |
| H54 | C54 | H54A | 109.4° | 109.4° |
| HN54 | N54 | HN5A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | N01 | C02 | 118.1° | 120.0° |
| C06 | C01 | N01 | H01 | 121.1° | 120.0° |
| C06 | C01 | C02 | H01 | 121.3° | 120.0° |
| C06 | C01 | C02 | C03 | 61.1° | 60.0° |
| C06 | C01 | C02 | H02 | 58.8° | 60.0° |
| C06 | C01 | C02 | H02A | 178.1° | 180.0° |
| C01 | C06 | C05 | C04 | 58.0° | 60.0° |
| C01 | C06 | C05 | O05 | 177.0° | 180.0° |
| C01 | C06 | C05 | O06 | 118.0° | 120.0° |
| C01 | C06 | C05 | H06 | 120.7° | 120.0° |
| C01 | C06 | C05 | H05 | 62.1° | 60.0° |
| C01 | C06 | O06 | H06 | 120.7° | 120.0° |
| C06 | C01 | N01 | C51 | 108.1° | 155.0° |
| C06 | C01 | N01 | HN01 | 71.9° | 25.0° |
| C01 | C06 | O06 | HO06 | 134.7° | 60.0° |
| N01 | C01 | C02 | H01 | 123.1° | 120.0° |
| N01 | C01 | C02 | C03 | 176.7° | 180.0° |
| N01 | C01 | C02 | H02 | 56.8° | 60.0° |
| N01 | C01 | C02 | H02A | 62.5° | 60.0° |
| N01 | C01 | C06 | C05 | 176.6° | 180.0° |
| N01 | C01 | C06 | O06 | 64.4° | 60.0° |
| N01 | C01 | C06 | H06 | 56.8° | 60.0° |
| C01 | N01 | C51 | HN01 | 180.0° | 179.9° |
| C01 | N01 | C51 | O51 | 0.1° | 0.0° |
| C01 | N01 | C51 | C52 | 179.5° | 180.0° |
| C01 | C02 | C03 | H02 | 120.0° | 120.0° |
| C01 | C02 | C03 | H02A | 120.7° | 120.0° |
| C01 | C02 | H02 | H02A | 120.7° | 120.0° |
| C01 | C02 | C03 | C04 | 61.6° | 60.0° |
| C01 | C02 | C03 | N03 | 178.3° | 179.9° |
| C01 | C02 | C03 | H03 | 58.8° | 60.0° |
| C02 | C01 | C06 | C05 | 60.6° | 60.0° |
| C02 | C01 | C06 | O06 | 179.6° | 180.0° |
| C02 | C01 | C06 | H06 | 59.2° | 60.0° |
| C02 | C01 | N01 | C51 | 133.8° | 85.0° |
| C02 | C01 | N01 | HN01 | 46.2° | 95.0° |
| H01 | C01 | C02 | C03 | 60.2° | 60.0° |
| H01 | C01 | C02 | H02 | 179.8° | 180.0° |
| H01 | C01 | C02 | H02A | 60.6° | 60.0° |
| H01 | C01 | C06 | C05 | 60.4° | 60.0° |
| H01 | C01 | C06 | O06 | 58.6° | 60.0° |
| H01 | C01 | C06 | H06 | 179.8° | 180.0° |
| H01 | C01 | N01 | C51 | 13.0° | 34.9° |
| H01 | C01 | N01 | HN01 | 167.0° | 145.0° |
| C03 | C02 | H02 | H02A | 120.8° | 120.0° |
| C02 | C03 | C04 | N03 | 116.1° | 120.0° |
| C02 | C03 | C04 | H03 | 121.0° | 120.0° |
| C02 | C03 | N03 | H03 | 120.7° | 119.9° |
| C02 | C03 | C04 | C05 | 60.2° | 60.0° |
| C02 | C03 | C04 | O04 | 179.9° | 180.0° |
| C02 | C03 | C04 | H04 | 59.2° | 60.0° |
| C02 | C03 | N03 | HN03 | 16.0° | 68.1° |
| C02 | C03 | N03 | HN0A | 136.1° | 167.9° |
| H02 | C02 | C03 | C04 | 58.4° | 60.0° |
| H02 | C02 | C03 | N03 | 58.3° | 60.0° |
| H02 | C02 | C03 | H03 | 178.8° | 180.0° |
| H02A | C02 | C03 | C04 | 177.6° | 180.0° |
| H02A | C02 | C03 | N03 | 60.9° | 60.0° |
| H02A | C02 | C03 | H03 | 61.9° | 60.0° |
| C04 | C03 | N03 | H03 | 120.3° | 120.1° |
| C03 | C04 | C05 | O04 | 116.1° | 120.0° |
| C03 | C04 | C05 | H04 | 122.8° | 120.0° |
| C03 | C04 | O04 | H04 | 122.7° | 120.0° |
| C03 | C04 | C05 | O05 | 175.8° | 180.0° |
| C03 | C04 | C05 | C06 | 57.3° | 60.0° |
| C03 | C04 | C05 | H05 | 63.3° | 60.0° |
| C04 | C03 | N03 | HN03 | 135.0° | 171.9° |
| C04 | C03 | N03 | HN0A | 105.0° | 47.9° |
| C03 | C04 | O04 | C11 | 162.0° | 122.1° |
| N03 | C03 | C04 | C05 | 176.3° | 180.0° |
| N03 | C03 | C04 | O04 | 63.9° | 60.0° |
| N03 | C03 | C04 | H04 | 57.0° | 60.0° |
| C03 | N03 | HN03 | HN0A | 120.0° | 124.0° |
| H03 | C03 | C04 | C05 | 60.8° | 60.0° |
| H03 | C03 | C04 | O04 | 59.0° | 60.0° |
| H03 | C03 | C04 | H04 | 179.9° | 179.9° |
| H03 | C03 | N03 | HN03 | 104.7° | 51.8° |
| H03 | C03 | N03 | HN0A | 15.3° | 72.2° |
| C05 | C04 | O04 | H04 | 119.4° | 120.0° |
| C04 | C05 | O05 | C06 | 119.3° | 120.0° |
| C04 | C05 | O05 | H05 | 120.2° | 120.0° |
| C04 | C05 | C06 | H05 | 120.2° | 120.0° |
| C04 | C05 | C06 | O06 | 176.0° | 180.0° |
| C04 | C05 | C06 | H06 | 62.7° | 60.0° |
| C05 | C04 | O04 | C11 | 80.1° | 117.9° |
| C04 | C05 | O05 | C21 | 144.9° | 150.0° |
| O04 | C04 | C05 | O05 | 68.1° | 60.0° |
| O04 | C04 | C05 | C06 | 173.4° | 180.0° |
| O04 | C04 | C05 | H05 | 52.8° | 60.0° |
| C04 | O04 | C11 | C12 | 153.7° | 153.4° |
| C04 | O04 | C11 | O11 | 84.8° | 86.7° |
| C04 | O04 | C11 | H11 | 35.8° | 33.3° |
| H04 | C04 | C05 | O05 | 53.0° | 60.0° |
| H04 | C04 | C05 | C06 | 65.5° | 60.0° |
| H04 | C04 | C05 | H05 | 173.9° | 180.0° |
| H04 | C04 | O04 | C11 | 39.3° | 2.1° |
| O05 | C05 | C06 | H05 | 120.9° | 120.0° |
| O05 | C05 | C06 | O06 | 65.0° | 60.0° |
| O05 | C05 | C06 | H06 | 56.2° | 60.0° |
| C05 | O05 | C21 | C22 | 132.9° | 175.3° |
| C05 | O05 | C21 | O21 | 111.7° | 66.7° |
| C05 | O05 | C21 | H21 | 11.6° | 54.3° |
| C05 | C06 | O06 | H06 | 119.8° | 120.0° |
| C06 | C05 | O05 | C21 | 95.8° | 90.0° |
| C05 | C06 | O06 | HO06 | 15.2° | 179.9° |
| H05 | C05 | C06 | O06 | 55.9° | 60.0° |
| H05 | C05 | C06 | H06 | 177.1° | 180.0° |
| H05 | C05 | O05 | C21 | 24.7° | 30.0° |
| H06 | C06 | O06 | HO06 | 104.6° | 59.9° |
| N01 | C51 | O51 | C52 | 179.6° | 180.0° |
| N01 | C51 | C52 | C53 | 124.2° | 65.0° |
| N01 | C51 | C52 | O52 | 3.7° | 175.0° |
| N01 | C51 | C52 | H52 | 116.5° | 55.0° |
| HN01 | N01 | C51 | O51 | 179.9° | 180.0° |
| HN01 | N01 | C51 | C52 | 0.4° | 0.0° |
| O04 | C11 | C12 | O11 | 115.6° | 120.0° |
| O04 | C11 | C12 | H11 | 123.5° | 120.1° |
| O04 | C11 | O11 | H11 | 123.4° | 120.0° |
| O04 | C11 | C12 | N12 | 46.4° | 57.6° |
| O04 | C11 | C12 | C13 | 69.1° | 62.3° |
| O04 | C11 | C12 | H12 | 169.9° | 177.7° |
| O04 | C11 | O11 | C15 | 71.2° | 58.8° |
| O05 | C21 | C22 | O21 | 110.4° | 119.5° |
| O05 | C21 | C22 | H21 | 125.4° | 121.0° |
| O05 | C21 | O21 | H21 | 124.9° | 121.0° |
| O05 | C21 | C22 | O22 | 148.4° | 119.7° |
| O05 | C21 | C22 | C23 | 95.6° | 121.5° |
| O05 | C21 | C22 | H22 | 27.4° | 2.8° |
| O05 | C21 | O21 | C24 | 114.9° | 145.8° |
| C12 | C11 | O11 | H11 | 117.9° | 120.0° |
| C11 | C12 | N12 | C13 | 118.8° | 119.7° |
| C11 | C12 | N12 | H12 | 120.5° | 120.1° |
| C11 | C12 | C13 | H12 | 120.8° | 119.9° |
| C11 | C12 | C13 | O13 | 172.9° | 176.8° |
| C11 | C12 | C13 | C14 | 54.7° | 57.0° |
| C11 | C12 | C13 | H13 | 66.0° | 62.9° |
| C12 | C11 | O11 | C15 | 47.5° | 61.1° |
| C11 | C12 | N12 | HN12 | 92.5° | 60.0° |
| C11 | C12 | N12 | HN1A | 147.6° | 176.0° |
| O11 | C11 | C12 | N12 | 162.0° | 177.5° |
| O11 | C11 | C12 | C13 | 46.5° | 57.6° |
| O11 | C11 | C12 | H12 | 74.5° | 62.3° |
| C11 | O11 | C15 | C14 | 55.1° | 61.1° |
| C11 | O11 | C15 | C16 | 173.2° | 178.9° |
| C11 | O11 | C15 | H15 | 65.2° | 58.8° |
| H11 | C11 | C12 | N12 | 77.2° | 62.5° |
| H11 | C11 | C12 | C13 | 167.3° | 177.6° |
| H11 | C11 | C12 | H12 | 46.4° | 57.6° |
| H11 | C11 | O11 | C15 | 165.4° | 178.9° |
| N12 | C12 | C13 | H12 | 123.5° | 120.2° |
| N12 | C12 | C13 | O13 | 71.4° | 63.3° |
| N12 | C12 | C13 | C14 | 170.3° | 176.9° |
| N12 | C12 | C13 | H13 | 49.7° | 57.0° |
| C12 | N12 | HN12 | HN1A | 120.0° | 124.0° |
| C12 | C13 | O13 | C14 | 118.2° | 119.5° |
| C12 | C13 | O13 | H13 | 121.1° | 120.2° |
| C12 | C13 | C14 | H13 | 121.2° | 119.9° |
| C12 | C13 | C14 | C15 | 62.5° | 57.0° |
| C12 | C13 | C14 | O14 | 178.9° | 176.9° |
| C12 | C13 | C14 | H14 | 58.2° | 62.9° |
| C13 | C12 | N12 | HN12 | 148.7° | 179.7° |
| C13 | C12 | N12 | HN1A | 28.8° | 56.4° |
| C12 | C13 | O13 | HO13 | 165.3° | 180.0° |
| H12 | C12 | C13 | O13 | 52.1° | 56.9° |
| H12 | C12 | C13 | C14 | 66.1° | 62.9° |
| H12 | C12 | C13 | H13 | 173.2° | 177.2° |
| H12 | C12 | N12 | HN12 | 28.1° | 60.1° |
| H12 | C12 | N12 | HN1A | 91.9° | 63.9° |
| O13 | C13 | C14 | H13 | 121.2° | 120.2° |
| O13 | C13 | C14 | C15 | 179.8° | 176.8° |
| O13 | C13 | C14 | O14 | 61.2° | 63.3° |
| O13 | C13 | C14 | H14 | 59.5° | 57.0° |
| C13 | C14 | C15 | O14 | 118.1° | 119.9° |
| C13 | C14 | C15 | H14 | 121.2° | 119.9° |
| C13 | C14 | O14 | H14 | 121.2° | 120.2° |
| C13 | C14 | C15 | O11 | 62.4° | 57.6° |
| C13 | C14 | C15 | C16 | 179.7° | 177.6° |
| C13 | C14 | C15 | H15 | 58.6° | 62.4° |
| C14 | C13 | O13 | HO13 | 47.1° | 60.5° |
| C13 | C14 | O14 | HO14 | 106.1° | 60.0° |
| H13 | C13 | C14 | C15 | 58.7° | 62.9° |
| H13 | C13 | C14 | O14 | 60.0° | 57.0° |
| H13 | C13 | C14 | H14 | 179.4° | 177.2° |
| H13 | C13 | O13 | HO13 | 73.6° | 59.8° |
| C15 | C14 | O14 | H14 | 120.7° | 120.2° |
| C14 | C15 | O11 | C16 | 118.1° | 120.0° |
| C14 | C15 | O11 | H15 | 120.2° | 119.9° |
| C14 | C15 | C16 | H15 | 120.2° | 120.0° |
| C14 | C15 | C16 | N16 | 171.1° | 179.1° |
| C14 | C15 | C16 | H16 | 51.1° | 60.8° |
| C14 | C15 | C16 | H16A | 67.3° | 59.1° |
| C15 | C14 | O14 | HO14 | 12.0° | 179.7° |
| O14 | C14 | C15 | O11 | 179.5° | 177.5° |
| O14 | C14 | C15 | C16 | 62.2° | 62.5° |
| O14 | C14 | C15 | H15 | 59.5° | 57.5° |
| H14 | C14 | C15 | O11 | 58.8° | 62.3° |
| H14 | C14 | C15 | C16 | 58.5° | 57.7° |
| H14 | C14 | C15 | H15 | 179.8° | 177.7° |
| H14 | C14 | O14 | HO14 | 132.7° | 60.2° |
| O11 | C15 | C16 | H15 | 120.9° | 120.0° |
| O11 | C15 | C16 | N16 | 70.0° | 59.2° |
| O11 | C15 | C16 | H16 | 170.0° | 179.2° |
| O11 | C15 | C16 | H16A | 51.7° | 60.9° |
| C15 | C16 | N16 | H16 | 120.0° | 120.0° |
| C15 | C16 | N16 | H16A | 121.6° | 120.1° |
| C15 | C16 | H16 | H16A | 121.8° | 120.0° |
| C15 | C16 | N16 | HN16 | 49.2° | 178.1° |
| C15 | C16 | N16 | HN1B | 70.7° | 57.9° |
| H15 | C15 | C16 | N16 | 50.9° | 60.8° |
| H15 | C15 | C16 | H16 | 69.1° | 59.2° |
| H15 | C15 | C16 | H16A | 172.5° | 179.1° |
| N16 | C16 | H16 | H16A | 121.8° | 119.9° |
| C16 | N16 | HN16 | HN1B | 120.0° | 124.0° |
| H16 | C16 | N16 | HN16 | 169.2° | 58.0° |
| H16 | C16 | N16 | HN1B | 49.2° | 178.0° |
| H16A | C16 | N16 | HN16 | 72.4° | 61.8° |
| H16A | C16 | N16 | HN1B | 167.6° | 62.1° |
| C22 | C21 | O21 | H21 | 121.6° | 119.5° |
| C21 | C22 | O22 | C23 | 112.9° | 114.8° |
| C21 | C22 | O22 | H22 | 123.7° | 122.6° |
| C21 | C22 | C23 | H22 | 123.3° | 118.7° |
| C21 | C22 | C23 | C24 | 23.9° | 20.9° |
| C21 | C22 | C23 | O23 | 92.8° | 97.3° |
| C21 | C22 | C23 | H23 | 146.4° | 139.1° |
| C22 | C21 | O21 | C24 | 1.5° | 26.3° |
| C21 | C22 | O22 | HO22 | 166.0° | 61.4° |
| O21 | C21 | C22 | O22 | 101.3° | 120.8° |
| O21 | C21 | C22 | C23 | 14.7° | 2.0° |
| O21 | C21 | C22 | H22 | 137.7° | 116.7° |
| C21 | O21 | C24 | C23 | 17.0° | 39.9° |
| C21 | O21 | C24 | C25 | 139.1° | 158.4° |
| C21 | O21 | C24 | H24 | 102.7° | 78.7° |
| H21 | C21 | C22 | O22 | 22.9° | 1.3° |
| H21 | C21 | C22 | C23 | 138.9° | 117.5° |
| H21 | C21 | C22 | H22 | 98.1° | 123.8° |
| H21 | C21 | O21 | C24 | 120.2° | 93.2° |
| O22 | C22 | C23 | H22 | 121.1° | 122.5° |
| O22 | C22 | C23 | C24 | 91.7° | 97.9° |
| O22 | C22 | C23 | O23 | 151.6° | 143.9° |
| O22 | C22 | C23 | H23 | 30.8° | 20.4° |
| C22 | C23 | C24 | O23 | 114.7° | 118.2° |
| C22 | C23 | C24 | H23 | 124.1° | 118.2° |
| C22 | C23 | O23 | H23 | 124.4° | 123.7° |
| C22 | C23 | C24 | C25 | 146.3° | 155.5° |
| C22 | C23 | C24 | O21 | 25.8° | 36.9° |
| C22 | C23 | C24 | H24 | 95.4° | 81.6° |
| C23 | C22 | O22 | HO22 | 53.1° | 176.3° |
| C22 | C23 | O23 | HO23 | 56.9° | 61.5° |
| H22 | C22 | C23 | C24 | 147.2° | 139.6° |
| H22 | C22 | C23 | O23 | 30.6° | 21.4° |
| H22 | C22 | C23 | H23 | 90.3° | 102.2° |
| H22 | C22 | O22 | HO22 | 70.3° | 61.1° |
| C24 | C23 | O23 | H23 | 123.1° | 123.6° |
| C23 | C24 | C25 | O21 | 119.1° | 114.2° |
| C23 | C24 | C25 | H24 | 119.6° | 122.9° |
| C23 | C24 | O21 | H24 | 119.7° | 118.6° |
| C23 | C24 | C25 | O25 | 169.5° | 175.0° |
| C23 | C24 | C25 | H25 | 49.5° | 55.0° |
| C23 | C24 | C25 | H25A | 69.7° | 65.0° |
| C24 | C23 | O23 | HO23 | 55.6° | 174.2° |
| O23 | C23 | C24 | C25 | 31.6° | 37.3° |
| O23 | C23 | C24 | O21 | 88.9° | 81.2° |
| O23 | C23 | C24 | H24 | 149.8° | 160.2° |
| H23 | C23 | C24 | C25 | 89.6° | 86.2° |
| H23 | C23 | C24 | O21 | 149.9° | 155.2° |
| H23 | C23 | C24 | H24 | 28.7° | 36.6° |
| H23 | C23 | O23 | HO23 | 178.7° | 62.2° |
| C25 | C24 | O21 | H24 | 118.2° | 122.9° |
| C24 | C25 | O25 | H25 | 120.0° | 120.0° |
| C24 | C25 | O25 | H25A | 120.8° | 120.0° |
| C24 | C25 | H25 | H25A | 120.8° | 120.0° |
| C24 | C25 | O25 | HO25 | 101.7° | 180.0° |
| O21 | C24 | C25 | O25 | 71.3° | 70.8° |
| O21 | C24 | C25 | H25 | 168.7° | 169.2° |
| O21 | C24 | C25 | H25A | 49.4° | 49.2° |
| H24 | C24 | C25 | O25 | 49.9° | 52.1° |
| H24 | C24 | C25 | H25 | 70.1° | 67.9° |
| H24 | C24 | C25 | H25A | 170.7° | 172.1° |
| O25 | C25 | H25 | H25A | 120.8° | 120.0° |
| H25 | C25 | O25 | HO25 | 138.3° | 60.0° |
| H25A | C25 | O25 | HO25 | 19.1° | 60.1° |
| O51 | C51 | C52 | C53 | 55.5° | 115.0° |
| O51 | C51 | C52 | O52 | 175.9° | 5.0° |
| O51 | C51 | C52 | H52 | 63.9° | 125.0° |
| C51 | C52 | C53 | O52 | 121.8° | 120.0° |
| C51 | C52 | C53 | H52 | 117.9° | 120.0° |
| C51 | C52 | O52 | H52 | 118.0° | 120.0° |
| C51 | C52 | C53 | C54 | 62.9° | 175.0° |
| C51 | C52 | C53 | H53 | 57.1° | 65.0° |
| C51 | C52 | C53 | H53A | 178.4° | 55.0° |
| C51 | C52 | O52 | HO52 | 83.9° | 60.0° |
| C53 | C52 | O52 | H52 | 119.5° | 120.0° |
| C52 | C53 | C54 | H53 | 120.0° | 120.0° |
| C52 | C53 | C54 | H53A | 118.7° | 120.0° |
| C52 | C53 | H53 | H53A | 118.8° | 120.0° |
| C52 | C53 | C54 | N54 | 169.8° | 180.0° |
| C52 | C53 | C54 | H54 | 70.2° | 60.0° |
| C52 | C53 | C54 | H54A | 49.7° | 59.9° |
| C53 | C52 | O52 | HO52 | 153.5° | 60.0° |
| O52 | C52 | C53 | C54 | 58.9° | 65.0° |
| O52 | C52 | C53 | H53 | 178.9° | 55.0° |
| O52 | C52 | C53 | H53A | 59.8° | 175.0° |
| H52 | C52 | C53 | C54 | 179.2° | 55.1° |
| H52 | C52 | C53 | H53 | 60.8° | 175.0° |
| H52 | C52 | C53 | H53A | 60.5° | 65.0° |
| H52 | C52 | O52 | HO52 | 34.1° | 180.0° |
| C54 | C53 | H53 | H53A | 118.8° | 120.0° |
| C53 | C54 | N54 | H54 | 120.0° | 120.0° |
| C53 | C54 | N54 | H54A | 120.0° | 120.0° |
| C53 | C54 | H54 | H54A | 120.1° | 120.0° |
| C53 | C54 | N54 | HN54 | 132.5° | 180.0° |
| C53 | C54 | N54 | HN5A | 12.5° | 56.1° |
| H53 | C53 | C54 | N54 | 49.8° | 60.0° |
| H53 | C53 | C54 | H54 | 169.8° | NaN° |
| H53 | C53 | C54 | H54A | 70.3° | 60.1° |
| H53A | C53 | C54 | N54 | 71.5° | 60.0° |
| H53A | C53 | C54 | H54 | 48.5° | 60.0° |
| H53A | C53 | C54 | H54A | 168.5° | 179.9° |
| N54 | C54 | H54 | H54A | 120.1° | 120.0° |
| C54 | N54 | HN54 | HN5A | 120.0° | 123.9° |
| H54 | C54 | N54 | HN54 | 107.5° | 60.0° |
| H54 | C54 | N54 | HN5A | 132.5° | 176.0° |
| H54A | C54 | N54 | HN54 | 12.5° | 60.0° |
| H54A | C54 | N54 | HN5A | 107.6° | 64.0° |
