NBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C12 | sing | 1.43Å | 1.46Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | O1 | sing | 1.43Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | O8 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | HA | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | O7 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | HB | sing | 1.09Å | 1.10Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O9 | H9 | 109.5° | 114.1° |
| O9 | C12 | C11 | 111.7° | 109.5° |
| O9 | C12 | H121 | 108.8° | 109.4° |
| O9 | C12 | H122 | 108.2° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.5° |
| C11 | C12 | H122 | 108.3° | 109.5° |
| C12 | C11 | C10 | 112.2° | 109.5° |
| C12 | C11 | N1 | 111.5° | 109.4° |
| C12 | C11 | H11 | 105.3° | 109.5° |
| H121 | C12 | H122 | 111.2° | 109.5° |
| C10 | C11 | N1 | 106.6° | 109.5° |
| C10 | C11 | H11 | 110.3° | 109.5° |
| C11 | C10 | O1 | 112.1° | 109.5° |
| C11 | C10 | C9 | 111.4° | 109.3° |
| C11 | C10 | H10 | 106.8° | 109.5° |
| N1 | C11 | H11 | 111.0° | 109.4° |
| C11 | N1 | C7 | 111.0° | 111.2° |
| C11 | N1 | C13 | 111.1° | 111.0° |
| O1 | C10 | C9 | 111.0° | 109.5° |
| O1 | C10 | H10 | 107.3° | 109.5° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| C9 | C10 | H10 | 108.0° | 109.6° |
| C10 | C9 | O8 | 111.1° | 109.5° |
| C10 | C9 | C8 | 111.8° | 109.2° |
| C10 | C9 | HA | 105.9° | 109.5° |
| O8 | C9 | C8 | 106.7° | 109.5° |
| O8 | C9 | HA | 111.1° | 109.5° |
| C9 | O8 | H8 | 109.5° | 114.1° |
| C8 | C9 | HA | 110.3° | 109.6° |
| C9 | C8 | O7 | 106.6° | 109.5° |
| C9 | C8 | C7 | 112.9° | 109.2° |
| C9 | C8 | HB | 109.0° | 109.5° |
| O7 | C8 | C7 | 109.1° | 109.5° |
| O7 | C8 | HB | 112.8° | 109.5° |
| C8 | O7 | H7 | 109.5° | 114.1° |
| C7 | C8 | HB | 106.5° | 109.5° |
| C8 | C7 | N1 | 113.6° | 109.5° |
| C8 | C7 | H7C1 | 108.1° | 109.4° |
| C8 | C7 | H7C2 | 107.2° | 109.5° |
| C7 | N1 | C13 | 116.2° | 111.0° |
| N1 | C7 | H7C1 | 108.1° | 109.4° |
| N1 | C7 | H7C2 | 107.2° | 109.5° |
| N1 | C13 | C14 | 112.0° | 109.5° |
| N1 | C13 | H131 | 108.6° | 109.5° |
| N1 | C13 | H132 | 108.1° | 109.4° |
| H7C1 | C7 | H7C2 | 112.7° | 109.5° |
| C14 | C13 | H131 | 108.6° | 109.5° |
| C14 | C13 | H132 | 108.1° | 109.5° |
| C13 | C14 | C15 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.5° |
| H131 | C13 | H132 | 111.5° | 109.5° |
| C15 | C14 | H141 | 109.5° | 109.4° |
| C15 | C14 | H142 | 109.4° | 109.5° |
| C14 | C15 | C16 | 112.5° | 109.5° |
| C14 | C15 | H151 | 108.5° | 109.4° |
| C14 | C15 | H152 | 107.8° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| C16 | C15 | H151 | 108.5° | 109.5° |
| C16 | C15 | H152 | 107.8° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.4° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| H151 | C15 | H152 | 111.8° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C12 | C11 | H121 | 120.0° | 119.9° |
| O9 | C12 | C11 | H122 | 119.0° | 120.0° |
| O9 | C12 | H121 | H122 | 119.1° | 120.0° |
| O9 | C12 | C11 | C10 | 65.1° | 56.5° |
| O9 | C12 | C11 | N1 | 54.5° | 63.5° |
| O9 | C12 | C11 | H11 | 175.0° | 176.5° |
| H9 | O9 | C12 | C11 | 133.3° | 180.0° |
| H9 | O9 | C12 | H121 | 106.7° | 60.1° |
| H9 | O9 | C12 | H122 | 14.2° | 59.9° |
| C11 | C12 | H121 | H122 | 119.1° | 120.1° |
| C12 | C11 | C10 | N1 | 122.4° | 120.0° |
| C12 | C11 | C10 | H11 | 117.0° | 120.1° |
| C12 | C11 | N1 | H11 | 117.1° | 120.0° |
| C12 | C11 | C10 | O1 | 49.6° | 60.9° |
| C12 | C11 | C10 | C9 | 174.6° | 179.2° |
| C12 | C11 | C10 | H10 | 67.6° | 59.2° |
| C12 | C11 | N1 | C7 | 171.6° | 178.2° |
| C12 | C11 | N1 | C13 | 40.6° | 54.2° |
| H121 | C12 | C11 | C10 | 55.0° | 63.4° |
| H121 | C12 | C11 | N1 | 174.5° | 176.6° |
| H121 | C12 | C11 | H11 | 65.0° | 56.6° |
| H122 | C12 | C11 | C10 | 175.9° | 176.5° |
| H122 | C12 | C11 | N1 | 64.6° | 56.5° |
| H122 | C12 | C11 | H11 | 55.9° | 63.5° |
| C10 | C11 | N1 | H11 | 120.2° | 120.0° |
| C11 | C10 | O1 | C9 | 125.3° | 119.8° |
| C11 | C10 | O1 | H10 | 117.0° | 120.1° |
| C11 | C10 | C9 | H10 | 117.0° | 120.0° |
| C11 | C10 | O1 | H1 | 101.9° | 180.0° |
| C11 | C10 | C9 | O8 | 170.8° | 177.6° |
| C11 | C10 | C9 | C8 | 51.7° | 57.7° |
| C11 | C10 | C9 | HA | 68.5° | 62.3° |
| C10 | C11 | N1 | C7 | 65.6° | 61.8° |
| C10 | C11 | N1 | C13 | 163.4° | 174.2° |
| N1 | C11 | C10 | O1 | 171.9° | 179.1° |
| N1 | C11 | C10 | C9 | 63.0° | 59.2° |
| N1 | C11 | C10 | H10 | 54.7° | 60.8° |
| C11 | N1 | C7 | C8 | 58.2° | 61.8° |
| C11 | N1 | C7 | C13 | 128.3° | 124.0° |
| C11 | N1 | C7 | H7C1 | 178.2° | 178.2° |
| C11 | N1 | C7 | H7C2 | 60.0° | 58.3° |
| C11 | N1 | C13 | C14 | 176.6° | 173.0° |
| C11 | N1 | C13 | H131 | 56.6° | 67.0° |
| C11 | N1 | C13 | H132 | 64.4° | 53.0° |
| H11 | C11 | C10 | O1 | 67.4° | 59.2° |
| H11 | C11 | C10 | C9 | 57.6° | 60.8° |
| H11 | C11 | C10 | H10 | 175.4° | 179.2° |
| H11 | C11 | N1 | C7 | 54.6° | 58.2° |
| H11 | C11 | N1 | C13 | 76.4° | 65.8° |
| O1 | C10 | C9 | H10 | 117.3° | 120.1° |
| O1 | C10 | C9 | O8 | 63.6° | 62.5° |
| O1 | C10 | C9 | C8 | 177.3° | 177.6° |
| O1 | C10 | C9 | HA | 57.2° | 57.6° |
| C9 | C10 | O1 | H1 | 23.4° | 60.2° |
| C10 | C9 | O8 | C8 | 122.1° | 119.7° |
| C10 | C9 | O8 | HA | 117.6° | 120.1° |
| C10 | C9 | C8 | HA | 117.6° | 119.9° |
| C10 | C9 | O8 | H8 | 79.1° | 180.0° |
| C10 | C9 | C8 | O7 | 161.5° | 177.6° |
| C10 | C9 | C8 | C7 | 41.7° | 57.7° |
| C10 | C9 | C8 | HB | 76.5° | 62.3° |
| H10 | C10 | O1 | H1 | 141.2° | 59.9° |
| H10 | C10 | C9 | O8 | 53.8° | 57.6° |
| H10 | C10 | C9 | C8 | 65.3° | 62.3° |
| H10 | C10 | C9 | HA | 174.5° | 177.7° |
| O8 | C9 | C8 | HA | 120.8° | 120.2° |
| O8 | C9 | C8 | O7 | 76.9° | 62.5° |
| O8 | C9 | C8 | C7 | 163.3° | 177.6° |
| O8 | C9 | C8 | HB | 45.2° | 57.6° |
| C8 | C9 | O8 | H8 | 43.0° | 60.3° |
| C9 | C8 | O7 | C7 | 122.2° | 119.7° |
| C9 | C8 | O7 | HB | 119.6° | 120.1° |
| C9 | C8 | C7 | HB | 119.6° | 120.0° |
| C9 | C8 | O7 | H7 | 167.7° | 180.0° |
| C9 | C8 | C7 | N1 | 44.9° | 59.2° |
| C9 | C8 | C7 | H7C1 | 164.9° | 179.2° |
| C9 | C8 | C7 | H7C2 | 73.3° | 60.8° |
| HA | C9 | O8 | H8 | 163.3° | 59.9° |
| HA | C9 | C8 | O7 | 43.9° | 57.6° |
| HA | C9 | C8 | C7 | 75.9° | 62.3° |
| HA | C9 | C8 | HB | 166.0° | 177.8° |
| O7 | C8 | C7 | HB | 122.0° | 120.1° |
| O7 | C8 | C7 | N1 | 163.2° | 179.2° |
| O7 | C8 | C7 | H7C1 | 76.8° | 60.9° |
| O7 | C8 | C7 | H7C2 | 45.0° | 59.1° |
| C7 | C8 | O7 | H7 | 45.5° | 60.2° |
| C8 | C7 | N1 | H7C1 | 120.0° | 120.0° |
| C8 | C7 | N1 | H7C2 | 118.2° | 120.1° |
| C8 | C7 | N1 | C13 | 173.5° | 174.1° |
| C8 | C7 | H7C1 | H7C2 | 118.3° | 120.0° |
| HB | C8 | O7 | H7 | 72.7° | 59.9° |
| HB | C8 | C7 | N1 | 74.7° | 60.7° |
| HB | C8 | C7 | H7C1 | 45.3° | 59.2° |
| HB | C8 | C7 | H7C2 | 167.1° | 179.2° |
| N1 | C7 | H7C1 | H7C2 | 118.3° | 120.0° |
| C7 | N1 | C13 | C14 | 48.4° | 62.9° |
| C7 | N1 | C13 | H131 | 71.6° | 57.1° |
| C7 | N1 | C13 | H132 | 167.3° | 177.1° |
| C13 | N1 | C7 | H7C1 | 53.5° | 54.2° |
| C13 | N1 | C7 | H7C2 | 68.3° | 65.8° |
| N1 | C13 | C14 | H131 | 120.0° | 120.0° |
| N1 | C13 | C14 | H132 | 118.9° | 120.0° |
| N1 | C13 | H131 | H132 | 119.0° | 120.0° |
| N1 | C13 | C14 | C15 | 154.1° | 180.0° |
| N1 | C13 | C14 | H141 | 34.0° | 60.0° |
| N1 | C13 | C14 | H142 | 86.0° | 60.0° |
| C14 | C13 | H131 | H132 | 119.0° | 120.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 177.3° | 180.0° |
| C13 | C14 | C15 | H151 | 57.3° | 60.0° |
| C13 | C14 | C15 | H152 | 64.0° | 60.0° |
| H131 | C13 | C14 | C15 | 86.0° | 60.0° |
| H131 | C13 | C14 | H141 | 154.0° | 180.0° |
| H131 | C13 | C14 | H142 | 34.0° | 60.1° |
| H132 | C13 | C14 | C15 | 35.1° | 60.0° |
| H132 | C13 | C14 | H141 | 84.9° | 60.0° |
| H132 | C13 | C14 | H142 | 155.1° | 180.0° |
| C15 | C14 | H141 | H142 | 120.0° | 119.9° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 118.7° | 120.0° |
| C14 | C15 | H151 | H152 | 118.7° | 119.9° |
| C14 | C15 | C16 | H161 | 142.3° | 60.0° |
| C14 | C15 | C16 | H162 | 22.3° | 180.0° |
| C14 | C15 | C16 | H163 | 97.7° | 60.0° |
| H141 | C14 | C15 | C16 | 62.7° | 59.9° |
| H141 | C14 | C15 | H151 | 177.3° | 180.0° |
| H141 | C14 | C15 | H152 | 56.0° | 60.1° |
| H142 | C14 | C15 | C16 | 57.3° | 60.0° |
| H142 | C14 | C15 | H151 | 62.7° | 60.1° |
| H142 | C14 | C15 | H152 | 176.0° | 180.0° |
| C16 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 119.9° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 97.7° | 60.0° |
| H151 | C15 | C16 | H162 | 142.3° | 60.0° |
| H151 | C15 | C16 | H163 | 22.3° | 180.0° |
| H152 | C15 | C16 | H161 | 23.6° | 180.0° |
| H152 | C15 | C16 | H162 | 96.4° | 60.0° |
| H152 | C15 | C16 | H163 | 143.6° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
