ACW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O19 | doub | 1.21Å | 1.26Å | |
| C1 | O20 | sing | 1.34Å | 1.27Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N14 | sing | 1.47Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | C7 | sing | 1.53Å | 1.56Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.35Å | 1.32Å | |
| C10 | O15 | doub | 1.21Å | 1.25Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O18 | doub | 1.21Å | 1.22Å | |
| C13 | N29 | sing | 1.35Å | 1.33Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å | |
| C16 | S17 | sing | 1.81Å | 1.81Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| S17 | H17 | sing | 1.34Å | 1.30Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| N29 | C30 | sing | 1.47Å | 1.47Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | C32 | sing | 1.53Å | 1.57Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O42 | doub | 1.21Å | 1.24Å | |
| C31 | O43 | sing | 1.34Å | 1.28Å | |
| C32 | C33 | sing | 1.53Å | 1.46Å | |
| C32 | C37 | sing | 1.53Å | 1.56Å | |
| C32 | C40 | sing | 1.53Å | 1.51Å | |
| C33 | C40 | sing | 1.53Å | 1.41Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 116.6° | 120.0° |
| C2 | C1 | O20 | 118.2° | 120.0° |
| C1 | C2 | C3 | 107.5° | 109.5° |
| C1 | C2 | N14 | 108.8° | 109.5° |
| C1 | C2 | H2 | 112.5° | 109.4° |
| O19 | C1 | O20 | 125.2° | 120.0° |
| C1 | O20 | H20 | 109.5° | 119.9° |
| C3 | C2 | N14 | 112.9° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.4° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H3C1 | 109.2° | 109.5° |
| C2 | C3 | H3C2 | 109.3° | 109.4° |
| N14 | C2 | H2 | 106.9° | 109.5° |
| C2 | N14 | H141 | 109.5° | 106.7° |
| C2 | N14 | H142 | 109.5° | 106.7° |
| C4 | C3 | H3C1 | 109.2° | 109.5° |
| C4 | C3 | H3C2 | 109.3° | 109.5° |
| C3 | C4 | C7 | 106.3° | 109.5° |
| C3 | C4 | H4C1 | 111.2° | 109.5° |
| C3 | C4 | H4C2 | 110.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.9° | 109.5° |
| C7 | C4 | H4C1 | 111.2° | 109.4° |
| C7 | C4 | H4C2 | 110.5° | 109.5° |
| C4 | C7 | C10 | 108.0° | 109.5° |
| C4 | C7 | H7C1 | 110.3° | 109.4° |
| C4 | C7 | H7C2 | 110.0° | 109.5° |
| H4C1 | C4 | H4C2 | 107.1° | 109.5° |
| C10 | C7 | H7C1 | 110.3° | 109.5° |
| C10 | C7 | H7C2 | 110.0° | 109.5° |
| C7 | C10 | N11 | 120.1° | 120.0° |
| C7 | C10 | O15 | 120.4° | 120.0° |
| H7C1 | C7 | H7C2 | 108.3° | 109.5° |
| N11 | C10 | O15 | 119.5° | 120.0° |
| C10 | N11 | C12 | 126.7° | 120.0° |
| C10 | N11 | H11 | 116.6° | 120.0° |
| C12 | N11 | H11 | 116.7° | 120.0° |
| N11 | C12 | C13 | 108.3° | 109.4° |
| N11 | C12 | C16 | 106.2° | 109.5° |
| N11 | C12 | H12 | 113.4° | 109.5° |
| C13 | C12 | C16 | 112.4° | 109.5° |
| C13 | C12 | H12 | 107.3° | 109.5° |
| C12 | C13 | O18 | 125.0° | 120.0° |
| C12 | C13 | N29 | 114.6° | 120.0° |
| C16 | C12 | H12 | 109.4° | 109.5° |
| C12 | C16 | S17 | 109.6° | 109.5° |
| C12 | C16 | H161 | 109.4° | 109.5° |
| C12 | C16 | H162 | 109.4° | 109.4° |
| O18 | C13 | N29 | 120.4° | 120.0° |
| C13 | N29 | C30 | 122.5° | 120.0° |
| C13 | N29 | H29 | 118.7° | 120.0° |
| H141 | N14 | H142 | 109.4° | 106.7° |
| S17 | C16 | H161 | 109.4° | 109.5° |
| S17 | C16 | H162 | 109.4° | 109.5° |
| C16 | S17 | H17 | 109.5° | 100.0° |
| H161 | C16 | H162 | 109.6° | 109.5° |
| C30 | N29 | H29 | 118.7° | 120.0° |
| N29 | C30 | C31 | 110.6° | 109.4° |
| N29 | C30 | C32 | 110.9° | 109.5° |
| N29 | C30 | H30 | 108.6° | 109.5° |
| C31 | C30 | C32 | 111.9° | 109.5° |
| C31 | C30 | H30 | 107.5° | 109.5° |
| C30 | C31 | O42 | 122.0° | 120.0° |
| C30 | C31 | O43 | 113.2° | 120.0° |
| C32 | C30 | H30 | 107.2° | 109.5° |
| C30 | C32 | C33 | 116.9° | 117.5° |
| C30 | C32 | C37 | 115.3° | 115.6° |
| C30 | C32 | C40 | 118.5° | 117.6° |
| O42 | C31 | O43 | 124.8° | 120.0° |
| C31 | O43 | H43 | 109.5° | 120.0° |
| C33 | C32 | C37 | 116.8° | 117.5° |
| C33 | C32 | C40 | 56.5° | 60.0° |
| C32 | C33 | C40 | 63.3° | 60.0° |
| C32 | C33 | H331 | 134.2° | 117.5° |
| C32 | C33 | H332 | 129.1° | 117.5° |
| C37 | C32 | C40 | 119.9° | 117.5° |
| C32 | C37 | H371 | 109.4° | 109.5° |
| C32 | C37 | H372 | 109.4° | 109.5° |
| C32 | C37 | H373 | 109.5° | 109.5° |
| C32 | C40 | C33 | 60.2° | 60.0° |
| C32 | C40 | H401 | 135.9° | 117.5° |
| C32 | C40 | H402 | 130.8° | 117.5° |
| C40 | C33 | H331 | 134.2° | 117.5° |
| C40 | C33 | H332 | 129.0° | 117.4° |
| C33 | C40 | H401 | 135.9° | 117.5° |
| C33 | C40 | H402 | 130.8° | 117.5° |
| H331 | C33 | H332 | 77.2° | 115.6° |
| H371 | C37 | H372 | 109.5° | 109.4° |
| H371 | C37 | H373 | 109.5° | 109.4° |
| H372 | C37 | H373 | 109.5° | 109.4° |
| H401 | C40 | H402 | 74.9° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 178.9° | 179.9° |
| C1 | C2 | C3 | N14 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 121.7° | 119.9° |
| C1 | C2 | N14 | H2 | 121.7° | 120.0° |
| C1 | C2 | C3 | C4 | 176.9° | 175.0° |
| C1 | C2 | C3 | H3C1 | 63.3° | 54.9° |
| C1 | C2 | C3 | H3C2 | 56.9° | 65.0° |
| C1 | C2 | N14 | H141 | 36.7° | 53.7° |
| C1 | C2 | N14 | H142 | 83.3° | 60.0° |
| C2 | C1 | O20 | H20 | 178.9° | 180.0° |
| O19 | C1 | C2 | C3 | 63.8° | 100.0° |
| O19 | C1 | C2 | N14 | 173.6° | 20.1° |
| O19 | C1 | C2 | H2 | 55.3° | 140.1° |
| O19 | C1 | O20 | H20 | 0.0° | 0.0° |
| O20 | C1 | C2 | C3 | 115.2° | 79.9° |
| O20 | C1 | C2 | N14 | 7.4° | 160.0° |
| O20 | C1 | C2 | H2 | 125.7° | 40.0° |
| C3 | C2 | N14 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | H3C1 | 119.8° | 120.1° |
| C2 | C3 | C4 | H3C2 | 120.0° | 119.9° |
| C2 | C3 | H3C1 | H3C2 | 119.9° | 119.9° |
| C2 | C3 | C4 | C7 | 175.3° | 179.9° |
| C2 | C3 | C4 | H4C1 | 54.1° | 59.9° |
| C2 | C3 | C4 | H4C2 | 64.7° | 60.1° |
| C3 | C2 | N14 | H141 | 82.6° | 173.8° |
| C3 | C2 | N14 | H142 | 157.4° | 60.0° |
| N14 | C2 | C3 | C4 | 56.9° | 64.9° |
| N14 | C2 | C3 | H3C1 | 176.7° | 175.0° |
| N14 | C2 | C3 | H3C2 | 63.1° | 55.0° |
| C2 | N14 | H141 | H142 | 120.0° | 113.8° |
| H2 | C2 | C3 | C4 | 61.3° | 55.1° |
| H2 | C2 | C3 | H3C1 | 58.4° | 65.0° |
| H2 | C2 | C3 | H3C2 | 178.7° | 175.0° |
| H2 | C2 | N14 | H141 | 158.4° | 66.3° |
| H2 | C2 | N14 | H142 | 38.4° | 180.0° |
| C4 | C3 | H3C1 | H3C2 | 119.9° | 120.0° |
| C3 | C4 | C7 | H4C1 | 121.2° | 120.0° |
| C3 | C4 | C7 | H4C2 | 120.0° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 120.9° | 120.0° |
| C3 | C4 | C7 | C10 | 175.0° | 180.0° |
| C3 | C4 | C7 | H7C1 | 54.4° | 60.0° |
| C3 | C4 | C7 | H7C2 | 65.0° | 60.0° |
| H3C1 | C3 | C4 | C7 | 64.9° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 173.9° | NaN° |
| H3C1 | C3 | C4 | H4C2 | 55.1° | 60.0° |
| H3C2 | C3 | C4 | C7 | 55.3° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 65.9° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 175.3° | NaN° |
| C7 | C4 | H4C1 | H4C2 | 120.8° | 120.0° |
| C4 | C7 | C10 | H7C1 | 120.6° | 119.9° |
| C4 | C7 | C10 | H7C2 | 120.0° | 120.0° |
| C4 | C7 | H7C1 | H7C2 | 120.4° | 120.0° |
| C4 | C7 | C10 | N11 | 108.8° | 180.0° |
| C4 | C7 | C10 | O15 | 71.9° | 0.0° |
| H4C1 | C4 | C7 | C10 | 63.8° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 175.6° | 180.0° |
| H4C1 | C4 | C7 | H7C2 | 56.2° | 60.0° |
| H4C2 | C4 | C7 | C10 | 55.0° | 60.0° |
| H4C2 | C4 | C7 | H7C1 | 65.6° | 60.0° |
| H4C2 | C4 | C7 | H7C2 | 175.0° | 180.0° |
| C10 | C7 | H7C1 | H7C2 | 120.4° | 120.0° |
| C7 | C10 | N11 | O15 | 179.3° | 180.0° |
| C7 | C10 | N11 | C12 | 179.5° | 180.0° |
| C7 | C10 | N11 | H11 | 0.5° | 0.0° |
| H7C1 | C7 | C10 | N11 | 11.8° | 60.0° |
| H7C1 | C7 | C10 | O15 | 167.5° | 120.0° |
| H7C2 | C7 | C10 | N11 | 131.2° | 60.0° |
| H7C2 | C7 | C10 | O15 | 48.1° | 120.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 109.7° | 155.0° |
| C10 | N11 | C12 | C16 | 129.4° | 85.0° |
| C10 | N11 | C12 | H12 | 9.2° | 35.0° |
| O15 | C10 | N11 | C12 | 0.1° | 0.1° |
| O15 | C10 | N11 | H11 | 179.9° | 180.0° |
| N11 | C12 | C13 | C16 | 117.0° | 120.0° |
| N11 | C12 | C13 | H12 | 122.7° | 119.9° |
| N11 | C12 | C16 | H12 | 122.7° | 120.0° |
| N11 | C12 | C13 | O18 | 3.6° | 0.1° |
| N11 | C12 | C13 | N29 | 175.8° | 180.0° |
| N11 | C12 | C16 | S17 | 60.2° | 60.0° |
| N11 | C12 | C16 | H161 | 59.7° | 60.0° |
| N11 | C12 | C16 | H162 | 179.8° | 180.0° |
| H11 | N11 | C12 | C13 | 70.2° | 25.1° |
| H11 | N11 | C12 | C16 | 50.6° | 95.0° |
| H11 | N11 | C12 | H12 | 170.8° | 145.0° |
| C13 | C12 | C16 | H12 | 119.1° | 120.0° |
| C12 | C13 | O18 | N29 | 179.3° | 179.9° |
| C13 | C12 | C16 | S17 | 58.1° | 180.0° |
| C13 | C12 | C16 | H161 | 178.0° | 60.0° |
| C13 | C12 | C16 | H162 | 62.0° | 60.0° |
| C12 | C13 | N29 | C30 | 164.4° | 180.0° |
| C12 | C13 | N29 | H29 | 15.6° | 0.1° |
| C16 | C12 | C13 | O18 | 120.5° | 119.9° |
| C16 | C12 | C13 | N29 | 58.8° | 60.0° |
| C12 | C16 | S17 | H161 | 119.9° | 120.0° |
| C12 | C16 | S17 | H162 | 120.0° | 119.9° |
| C12 | C16 | H161 | H162 | 120.0° | 120.0° |
| C12 | C16 | S17 | H17 | 158.7° | 180.0° |
| H12 | C12 | C13 | O18 | 119.2° | 120.1° |
| H12 | C12 | C13 | N29 | 61.5° | 60.1° |
| H12 | C12 | C16 | S17 | 177.1° | 60.0° |
| H12 | C12 | C16 | H161 | 62.9° | 180.0° |
| H12 | C12 | C16 | H162 | 57.1° | 60.0° |
| O18 | C13 | N29 | C30 | 15.0° | 0.1° |
| O18 | C13 | N29 | H29 | 165.0° | 180.0° |
| C13 | N29 | C30 | H29 | 180.0° | 180.0° |
| C13 | N29 | C30 | C31 | 148.1° | 155.0° |
| C13 | N29 | C30 | C32 | 87.2° | 85.0° |
| C13 | N29 | C30 | H30 | 30.3° | 35.0° |
| S17 | C16 | H161 | H162 | 120.0° | 120.0° |
| H161 | C16 | S17 | H17 | 38.8° | 60.0° |
| H162 | C16 | S17 | H17 | 81.3° | 60.1° |
| N29 | C30 | C31 | C32 | 124.1° | 120.0° |
| N29 | C30 | C31 | H30 | 118.4° | 120.0° |
| N29 | C30 | C32 | H30 | 118.4° | 120.0° |
| N29 | C30 | C31 | O42 | 4.5° | 0.0° |
| N29 | C30 | C31 | O43 | 176.5° | 180.0° |
| N29 | C30 | C32 | C33 | 80.1° | 180.0° |
| N29 | C30 | C32 | C37 | 63.0° | 34.4° |
| N29 | C30 | C32 | C40 | 144.8° | 111.3° |
| H29 | N29 | C30 | C31 | 31.9° | 25.0° |
| H29 | N29 | C30 | C32 | 92.8° | 95.0° |
| H29 | N29 | C30 | H30 | 149.7° | 145.0° |
| C31 | C30 | C32 | H30 | 117.6° | 120.0° |
| C30 | C31 | O42 | O43 | 178.8° | 180.0° |
| C31 | C30 | C32 | C33 | 155.9° | 60.1° |
| C31 | C30 | C32 | C37 | 61.0° | 85.5° |
| C31 | C30 | C32 | C40 | 91.3° | 128.7° |
| C30 | C31 | O43 | H43 | 178.9° | 180.0° |
| C32 | C30 | C31 | O42 | 128.7° | 120.0° |
| C32 | C30 | C31 | O43 | 52.4° | 60.0° |
| C30 | C32 | C33 | C37 | 142.6° | 145.0° |
| C30 | C32 | C33 | C40 | 107.8° | 107.6° |
| C30 | C32 | C37 | C40 | 151.8° | 145.8° |
| C30 | C32 | C33 | H331 | 19.1° | 0.1° |
| C30 | C32 | C33 | H332 | 132.2° | 145.0° |
| C30 | C32 | C37 | H371 | 119.8° | 85.6° |
| C30 | C32 | C37 | H372 | 120.2° | 34.4° |
| C30 | C32 | C37 | H373 | 0.2° | 154.3° |
| C30 | C32 | C40 | H401 | 128.3° | 145.0° |
| C30 | C32 | C40 | H402 | 15.0° | 0.0° |
| H30 | C30 | C31 | O42 | 113.9° | 120.0° |
| H30 | C30 | C31 | O43 | 65.0° | 60.0° |
| H30 | C30 | C32 | C33 | 38.3° | 60.0° |
| H30 | C30 | C32 | C37 | 178.6° | 154.4° |
| H30 | C30 | C32 | C40 | 26.4° | 8.7° |
| O42 | C31 | O43 | H43 | 0.0° | 0.0° |
| C33 | C32 | C37 | C40 | 65.0° | 68.6° |
| C32 | C33 | C40 | H331 | 126.9° | 107.5° |
| C32 | C33 | C40 | H332 | 120.0° | 107.5° |
| C32 | C33 | H331 | H332 | 132.9° | 145.7° |
| C33 | C32 | C37 | H371 | 97.0° | 60.0° |
| C33 | C32 | C37 | H372 | 22.9° | 180.0° |
| C33 | C32 | C37 | H373 | 143.0° | 60.0° |
| C33 | C32 | C40 | H401 | 126.7° | 107.5° |
| C33 | C32 | C40 | H402 | 120.0° | 107.5° |
| C37 | C32 | C33 | H331 | 123.5° | 145.1° |
| C37 | C32 | C33 | H332 | 10.4° | 0.0° |
| C32 | C37 | H371 | H372 | 119.9° | 120.0° |
| C32 | C37 | H371 | H373 | 120.0° | 120.1° |
| C32 | C37 | H372 | H373 | 120.0° | 120.0° |
| C37 | C32 | C40 | H401 | 22.7° | 0.1° |
| C37 | C32 | C40 | H402 | 135.9° | 145.1° |
| C40 | C32 | C37 | H371 | 32.0° | 128.6° |
| C40 | C32 | C37 | H372 | 88.0° | 111.4° |
| C40 | C32 | C37 | H373 | 152.0° | 8.6° |
| C32 | C40 | H401 | H402 | 133.9° | 145.6° |
| C40 | C33 | H331 | H332 | 132.9° | 145.7° |
| C33 | C40 | H401 | H402 | 133.9° | 145.7° |
| H331 | C33 | C40 | H401 | 106.4° | 145.0° |
| H331 | C33 | C40 | H402 | 6.9° | 0.0° |
| H332 | C33 | C40 | H401 | 6.7° | 0.0° |
| H332 | C33 | C40 | H402 | 120.0° | 145.1° |
| H371 | C37 | H372 | H373 | 120.0° | 119.9° |
