A14
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.53Å | |
| C1 | O19 | doub | 1.22Å | 1.23Å | |
| C1 | O20 | sing | 1.36Å | 1.25Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | N14 | sing | 1.46Å | 1.47Å | |
| C2 | H2 | sing | 1.10Å | 1.11Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | H3C1 | sing | 1.10Å | 1.12Å | |
| C3 | H3C2 | sing | 1.10Å | 1.11Å | |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.10Å | 1.12Å | |
| C4 | H4C2 | sing | 1.10Å | 1.12Å | |
| C7 | C10 | sing | 1.52Å | 1.50Å | |
| C7 | H7C1 | sing | 1.10Å | 1.11Å | |
| C7 | H7C2 | sing | 1.10Å | 1.11Å | |
| C10 | N11 | sing | 1.39Å | 1.33Å | |
| C10 | O15 | doub | 1.23Å | 1.23Å | |
| N11 | C12 | sing | 1.48Å | 1.44Å | |
| N11 | H11 | sing | 1.02Å | 1.02Å | |
| C12 | C13 | sing | 1.54Å | 1.50Å | |
| C12 | C16 | sing | 1.55Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | O18 | doub | 1.21Å | 1.23Å | |
| C13 | C15 | sing | 1.54Å | 1.49Å | |
| N14 | H141 | sing | 1.00Å | 1.02Å | |
| N14 | H142 | sing | 1.00Å | 1.02Å | |
| C16 | S17 | sing | 1.84Å | 1.83Å | |
| C16 | C15 | sing | 1.55Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| S17 | C32 | sing | 1.84Å | 1.82Å | |
| O20 | H20 | sing | 0.98Å | 0.95Å | |
| C30 | C31 | sing | 1.51Å | 1.50Å | |
| C30 | C32 | sing | 1.55Å | 1.53Å | |
| C30 | C15 | sing | 1.53Å | 1.53Å | |
| C30 | H30 | sing | 1.10Å | 1.11Å | |
| C31 | O42 | doub | 1.22Å | 1.26Å | |
| C31 | O43 | sing | 1.35Å | 1.27Å | |
| C32 | C33 | sing | 1.54Å | 1.54Å | |
| C32 | C37 | sing | 1.54Å | 1.54Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| O43 | H43 | sing | 0.98Å | 0.95Å | |
| C15 | H15 | sing | 1.10Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 118.1° | 125.5° |
| C2 | C1 | O20 | 119.9° | 111.9° |
| C1 | C2 | C3 | 105.4° | 112.2° |
| C1 | C2 | N14 | 114.8° | 108.1° |
| C1 | C2 | H2 | 109.1° | 107.3° |
| O19 | C1 | O20 | 121.9° | 122.6° |
| C1 | O20 | H20 | 119.9° | 115.2° |
| C3 | C2 | N14 | 110.8° | 112.7° |
| C3 | C2 | H2 | 113.3° | 109.4° |
| C2 | C3 | C4 | 113.1° | 114.9° |
| C2 | C3 | H3C1 | 110.9° | 108.8° |
| C2 | C3 | H3C2 | 110.9° | 108.9° |
| N14 | C2 | H2 | 103.6° | 106.8° |
| C2 | N14 | H141 | 110.3° | 118.0° |
| C2 | N14 | H142 | 114.8° | 117.9° |
| C4 | C3 | H3C1 | 110.9° | 109.2° |
| C4 | C3 | H3C2 | 110.9° | 108.7° |
| C3 | C4 | C7 | 109.7° | 112.1° |
| C3 | C4 | H4C1 | 112.1° | 109.3° |
| C3 | C4 | H4C2 | 112.1° | 110.5° |
| H3C1 | C3 | H3C2 | 99.4° | 106.1° |
| C7 | C4 | H4C1 | 112.1° | 107.9° |
| C7 | C4 | H4C2 | 112.1° | 109.9° |
| C4 | C7 | C10 | 111.2° | 113.7° |
| C4 | C7 | H7C1 | 111.6° | 110.3° |
| C4 | C7 | H7C2 | 111.5° | 108.8° |
| H4C1 | C4 | H4C2 | 98.3° | 107.0° |
| C10 | C7 | H7C1 | 111.5° | 109.4° |
| C10 | C7 | H7C2 | 111.6° | 106.9° |
| C7 | C10 | N11 | 119.5° | 111.8° |
| C7 | C10 | O15 | 123.2° | 123.5° |
| H7C1 | C7 | H7C2 | 98.8° | 107.5° |
| N11 | C10 | O15 | 117.0° | 124.6° |
| C10 | N11 | C12 | 123.6° | 122.5° |
| C10 | N11 | H11 | 113.8° | 118.2° |
| C12 | N11 | H11 | 122.6° | 119.3° |
| N11 | C12 | C13 | 132.6° | 112.6° |
| N11 | C12 | C16 | 136.6° | 118.8° |
| N11 | C12 | H12 | 59.0° | 109.4° |
| C13 | C12 | C16 | 77.9° | 87.6° |
| C13 | C12 | H12 | 132.9° | 112.6° |
| C12 | C13 | O18 | 130.6° | 133.7° |
| C12 | C13 | C15 | 102.6° | 92.5° |
| C16 | C12 | H12 | 128.1° | 114.2° |
| C12 | C16 | S17 | 105.5° | 112.5° |
| C12 | C16 | C15 | 100.7° | 91.7° |
| C12 | C16 | H16 | 116.1° | 114.3° |
| O18 | C13 | C15 | 126.7° | 133.8° |
| C13 | C15 | C16 | 78.7° | 87.7° |
| C13 | C15 | C30 | 118.2° | 118.4° |
| C13 | C15 | H15 | 124.3° | 109.9° |
| H141 | N14 | H142 | 110.2° | 122.6° |
| S17 | C16 | C15 | 106.1° | 108.3° |
| S17 | C16 | H16 | 111.5° | 113.4° |
| C16 | S17 | C32 | 93.0° | 94.6° |
| C15 | C16 | H16 | 115.7° | 114.7° |
| C16 | C15 | C30 | 113.6° | 111.5° |
| C16 | C15 | H15 | 128.3° | 113.8° |
| S17 | C32 | C30 | 105.3° | 106.4° |
| S17 | C32 | C33 | 112.2° | 109.0° |
| S17 | C32 | C37 | 102.3° | 108.1° |
| C31 | C30 | C32 | 118.2° | 112.2° |
| C31 | C30 | C15 | 108.4° | 109.9° |
| C31 | C30 | H30 | 103.7° | 105.0° |
| C30 | C31 | O42 | 122.8° | 125.1° |
| C30 | C31 | O43 | 113.4° | 110.7° |
| C32 | C30 | C15 | 108.2° | 109.3° |
| C32 | C30 | H30 | 103.9° | 110.2° |
| C30 | C32 | C33 | 115.0° | 112.0° |
| C30 | C32 | C37 | 112.4° | 113.7° |
| C15 | C30 | H30 | 114.6° | 110.2° |
| C30 | C15 | H15 | 95.6° | 113.2° |
| O42 | C31 | O43 | 123.8° | 124.2° |
| C31 | O43 | H43 | 113.4° | 111.9° |
| C33 | C32 | C37 | 109.0° | 107.6° |
| C32 | C33 | H331 | 111.2° | 110.6° |
| C32 | C33 | H332 | 111.2° | 110.6° |
| C32 | C33 | H333 | 112.1° | 110.6° |
| C32 | C37 | H371 | 115.0° | 110.5° |
| C32 | C37 | H372 | 115.0° | 110.6° |
| C32 | C37 | H373 | 102.2° | 110.6° |
| H331 | C33 | H332 | 99.2° | 108.4° |
| H331 | C33 | H333 | 111.2° | 108.3° |
| H332 | C33 | H333 | 111.2° | 108.4° |
| H371 | C37 | H372 | 95.5° | 108.4° |
| H371 | C37 | H373 | 115.0° | 108.3° |
| H372 | C37 | H373 | 114.9° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 177.4° | 179.8° |
| C1 | C2 | C3 | N14 | 124.8° | 122.3° |
| C1 | C2 | C3 | H2 | 119.3° | 119.0° |
| C1 | C2 | N14 | H2 | 118.9° | 115.2° |
| C1 | C2 | C3 | C4 | 178.7° | 57.3° |
| C1 | C2 | C3 | H3C1 | 53.4° | 180.0° |
| C1 | C2 | C3 | H3C2 | 56.0° | 64.9° |
| C1 | C2 | N14 | H141 | 54.8° | 62.4° |
| C1 | C2 | N14 | H142 | 180.0° | 131.1° |
| C2 | C1 | O20 | H20 | 180.0° | 179.9° |
| O19 | C1 | C2 | C3 | 64.7° | 119.9° |
| O19 | C1 | C2 | N14 | 173.1° | 5.1° |
| O19 | C1 | C2 | H2 | 57.3° | 120.0° |
| O19 | C1 | O20 | H20 | 2.7° | 0.0° |
| O20 | C1 | C2 | C3 | 112.7° | 60.3° |
| O20 | C1 | C2 | N14 | 9.5° | 174.7° |
| O20 | C1 | C2 | H2 | 125.2° | 59.8° |
| C3 | C2 | N14 | H2 | 121.8° | 120.2° |
| C2 | C3 | C4 | H3C1 | 125.3° | 122.5° |
| C2 | C3 | C4 | H3C2 | 125.3° | 122.2° |
| C2 | C3 | H3C1 | H3C2 | 116.8° | 117.0° |
| C2 | C3 | C4 | C7 | 173.3° | 177.5° |
| C2 | C3 | C4 | H4C1 | 48.0° | 58.0° |
| C2 | C3 | C4 | H4C2 | 61.4° | 59.5° |
| C3 | C2 | N14 | H141 | 64.5° | 172.9° |
| C3 | C2 | N14 | H142 | 60.7° | 6.5° |
| N14 | C2 | C3 | C4 | 56.5° | 65.1° |
| N14 | C2 | C3 | H3C1 | 178.2° | 57.6° |
| N14 | C2 | C3 | H3C2 | 68.8° | 172.8° |
| C2 | N14 | H141 | H142 | 127.8° | 165.8° |
| H2 | C2 | C3 | C4 | 59.4° | 176.2° |
| H2 | C2 | C3 | H3C1 | 65.8° | 61.1° |
| H2 | C2 | C3 | H3C2 | 175.3° | 54.1° |
| H2 | C2 | N14 | H141 | 173.7° | 52.8° |
| H2 | C2 | N14 | H142 | 61.1° | 113.7° |
| C4 | C3 | H3C1 | H3C2 | 116.7° | 117.0° |
| C3 | C4 | C7 | H4C1 | 125.3° | 120.3° |
| C3 | C4 | C7 | H4C2 | 125.3° | 123.3° |
| C3 | C4 | H4C1 | H4C2 | 118.0° | 119.7° |
| C3 | C4 | C7 | C10 | 175.4° | 179.7° |
| C3 | C4 | C7 | H7C1 | 59.3° | 56.4° |
| C3 | C4 | C7 | H7C2 | 50.1° | 61.3° |
| H3C1 | C3 | C4 | C7 | 61.4° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 173.3° | 179.5° |
| H3C1 | C3 | C4 | H4C2 | 63.9° | 63.0° |
| H3C2 | C3 | C4 | C7 | 48.0° | 55.3° |
| H3C2 | C3 | C4 | H4C1 | 77.3° | 64.2° |
| H3C2 | C3 | C4 | H4C2 | 173.3° | 178.3° |
| C7 | C4 | H4C1 | H4C2 | 118.1° | 118.2° |
| C4 | C7 | C10 | H7C1 | 125.3° | 123.8° |
| C4 | C7 | C10 | H7C2 | 125.3° | 120.1° |
| C4 | C7 | H7C1 | H7C2 | 117.4° | 118.5° |
| C4 | C7 | C10 | N11 | 105.4° | 180.0° |
| C4 | C7 | C10 | O15 | 67.9° | 1.0° |
| H4C1 | C4 | C7 | C10 | 50.1° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 175.4° | 176.8° |
| H4C1 | C4 | C7 | H7C2 | 75.1° | 59.0° |
| H4C2 | C4 | C7 | C10 | 59.3° | 56.4° |
| H4C2 | C4 | C7 | H7C1 | 65.9° | 66.9° |
| H4C2 | C4 | C7 | H7C2 | 175.4° | 175.4° |
| C10 | C7 | H7C1 | H7C2 | 117.5° | 115.8° |
| C7 | C10 | N11 | O15 | 173.7° | 178.9° |
| C7 | C10 | N11 | C12 | 169.3° | 178.9° |
| C7 | C10 | N11 | H11 | 10.7° | 1.0° |
| H7C1 | C7 | C10 | N11 | 19.9° | 56.3° |
| H7C1 | C7 | C10 | O15 | 166.8° | 124.8° |
| H7C2 | C7 | C10 | N11 | 129.3° | 59.9° |
| H7C2 | C7 | C10 | O15 | 57.4° | 119.0° |
| C10 | N11 | C12 | H11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 64.8° | 66.1° |
| C10 | N11 | C12 | C16 | 171.3° | 166.3° |
| C10 | N11 | C12 | H12 | 57.0° | 60.0° |
| O15 | C10 | N11 | C12 | 4.4° | 0.0° |
| O15 | C10 | N11 | H11 | 175.6° | 179.9° |
| N11 | C12 | C13 | C16 | 144.3° | 120.3° |
| N11 | C12 | C13 | H12 | 84.2° | 124.4° |
| N11 | C12 | C16 | H12 | 82.9° | 131.6° |
| N11 | C12 | C13 | O18 | 36.5° | 54.4° |
| N11 | C12 | C13 | C15 | 146.3° | 125.3° |
| N11 | C12 | C16 | S17 | 33.1° | 8.9° |
| N11 | C12 | C16 | C15 | 143.2° | 119.6° |
| N11 | C12 | C16 | H16 | 91.1° | 122.2° |
| H11 | N11 | C12 | C13 | 115.2° | 114.0° |
| H11 | N11 | C12 | C16 | 8.7° | 13.8° |
| H11 | N11 | C12 | H12 | 123.0° | 119.9° |
| C13 | C12 | C16 | H12 | 135.8° | 113.8° |
| C12 | C13 | O18 | C15 | 176.7° | 179.6° |
| C13 | C12 | C16 | S17 | 108.2° | 105.7° |
| C13 | C12 | C16 | C15 | 1.9° | 5.0° |
| C13 | C12 | C16 | H16 | 127.6° | 123.1° |
| C12 | C13 | C15 | C30 | 112.9° | 118.3° |
| C12 | C13 | C15 | H15 | 127.1° | 109.5° |
| C16 | C12 | C13 | O18 | 179.2° | 174.7° |
| C12 | C16 | S17 | C15 | 106.3° | 99.9° |
| C12 | C16 | S17 | H16 | 127.0° | 131.6° |
| C12 | C16 | C15 | H16 | 126.0° | 117.8° |
| C12 | C16 | S17 | C32 | 131.3° | 91.7° |
| C12 | C16 | C15 | C30 | 117.9° | 124.7° |
| C12 | C16 | C15 | H15 | 123.2° | 105.8° |
| H12 | C12 | C13 | O18 | 47.7° | 70.0° |
| H12 | C12 | C13 | C15 | 129.5° | 110.3° |
| H12 | C12 | C16 | S17 | 115.9° | 140.5° |
| H12 | C12 | C16 | C15 | 133.9° | 108.8° |
| H12 | C12 | C16 | H16 | 8.2° | 9.3° |
| O18 | C13 | C15 | C16 | 179.4° | 174.7° |
| O18 | C13 | C15 | C30 | 69.7° | 61.4° |
| O18 | C13 | C15 | H15 | 50.4° | 70.8° |
| C13 | C15 | C16 | S17 | 107.8° | 109.4° |
| C13 | C15 | C16 | C30 | 116.0° | 119.7° |
| C13 | C15 | C16 | H15 | 125.1° | 110.8° |
| C13 | C15 | C16 | H16 | 128.0° | 122.8° |
| C13 | C15 | C30 | C31 | 123.9° | 165.4° |
| C13 | C15 | C30 | C32 | 106.8° | 71.1° |
| C13 | C15 | C30 | H15 | 134.1° | 130.7° |
| C13 | C15 | C30 | H30 | 8.6° | 50.1° |
| S17 | C16 | C15 | H16 | 124.2° | 127.8° |
| C16 | S17 | C32 | C30 | 35.1° | 23.7° |
| S17 | C16 | C15 | C30 | 8.2° | 10.3° |
| C16 | S17 | C32 | C33 | 160.9° | 97.2° |
| C16 | S17 | C32 | C37 | 82.6° | 146.1° |
| S17 | C16 | C15 | H15 | 127.1° | 139.8° |
| C15 | C16 | S17 | C32 | 25.1° | 8.2° |
| C16 | C15 | C30 | C31 | 146.6° | 95.2° |
| C16 | C15 | C30 | C32 | 17.3° | 28.3° |
| C16 | C15 | C30 | H15 | 136.3° | 129.8° |
| C16 | C15 | C30 | H30 | 98.2° | 149.6° |
| H16 | C16 | S17 | C32 | 101.7° | 136.7° |
| H16 | C16 | C15 | C30 | 116.0° | 117.5° |
| H16 | C16 | C15 | H15 | 2.8° | 12.0° |
| S17 | C32 | C30 | C31 | 158.2° | 89.0° |
| S17 | C32 | C30 | C33 | 124.0° | 119.0° |
| S17 | C32 | C30 | C37 | 110.5° | 118.9° |
| S17 | C32 | C30 | C15 | 34.7° | 33.1° |
| S17 | C32 | C30 | H30 | 87.6° | 154.4° |
| S17 | C32 | C33 | C37 | 112.5° | 117.0° |
| S17 | C32 | C33 | H331 | 54.7° | 44.7° |
| S17 | C32 | C33 | H332 | 54.8° | 164.7° |
| S17 | C32 | C33 | H333 | 180.0° | 75.3° |
| S17 | C32 | C37 | H371 | 54.7° | 50.8° |
| S17 | C32 | C37 | H372 | 54.7° | 170.9° |
| S17 | C32 | C37 | H373 | 180.0° | 69.1° |
| C31 | C30 | C32 | C15 | 123.6° | 122.1° |
| C31 | C30 | C32 | H30 | 114.2° | 116.6° |
| C31 | C30 | C15 | H30 | 115.3° | 115.2° |
| C30 | C31 | O42 | O43 | 177.5° | 179.8° |
| C31 | C30 | C32 | C33 | 77.8° | 152.0° |
| C31 | C30 | C32 | C37 | 47.7° | 29.9° |
| C30 | C31 | O43 | H43 | 180.0° | 179.9° |
| C31 | C30 | C15 | H15 | 10.3° | 34.6° |
| C32 | C30 | C15 | H30 | 115.4° | 121.3° |
| C32 | C30 | C31 | O42 | 45.2° | 90.4° |
| C32 | C30 | C31 | O43 | 132.6° | 89.8° |
| C30 | C32 | C33 | C37 | 127.2° | 125.6° |
| C30 | C32 | C33 | H331 | 65.6° | 72.8° |
| C30 | C32 | C33 | H332 | 175.1° | 47.2° |
| C30 | C32 | C33 | H333 | 59.6° | 167.2° |
| C30 | C32 | C37 | H371 | 167.2° | 168.8° |
| C30 | C32 | C37 | H372 | 57.7° | 71.2° |
| C30 | C32 | C37 | H373 | 67.5° | 48.8° |
| C32 | C30 | C15 | H15 | 119.1° | 158.1° |
| C15 | C30 | C31 | O42 | 168.7° | 31.5° |
| C15 | C30 | C31 | O43 | 9.1° | 148.4° |
| C15 | C30 | C32 | C33 | 158.7° | 85.9° |
| C15 | C30 | C32 | C37 | 75.9° | 152.0° |
| H30 | C30 | C31 | O42 | 69.1° | 150.0° |
| H30 | C30 | C31 | O43 | 113.1° | 29.8° |
| H30 | C30 | C32 | C33 | 36.4° | 35.4° |
| H30 | C30 | C32 | C37 | 161.9° | 86.7° |
| H30 | C30 | C15 | H15 | 125.5° | 80.6° |
| O42 | C31 | O43 | H43 | 2.3° | 0.0° |
| C32 | C33 | H331 | H332 | 117.1° | 121.3° |
| C32 | C33 | H331 | H333 | 125.8° | 121.3° |
| C32 | C33 | H332 | H333 | 125.8° | 121.3° |
| C33 | C32 | C37 | H371 | 64.1° | 66.7° |
| C33 | C32 | C37 | H372 | 173.6° | 53.4° |
| C33 | C32 | C37 | H373 | 61.2° | 173.4° |
| C37 | C32 | C33 | H331 | 167.2° | 161.6° |
| C37 | C32 | C33 | H332 | 57.7° | 78.3° |
| C37 | C32 | C33 | H333 | 67.5° | 41.7° |
| C32 | C37 | H371 | H372 | 120.8° | 121.4° |
| C32 | C37 | H371 | H373 | 118.4° | 121.3° |
| C32 | C37 | H372 | H373 | 118.3° | 121.3° |
| H331 | C33 | H332 | H333 | 117.1° | 117.4° |
| H371 | C37 | H372 | H373 | 120.8° | 117.4° |
