W05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | O19 | sing | 1.36Å | 1.26Å | |
| C1 | O20 | doub | 1.22Å | 1.26Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | N14 | sing | 1.46Å | 1.48Å | |
| C2 | H2 | sing | 1.10Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3C1 | sing | 1.10Å | 1.11Å | |
| 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 | 1.57Å | |
| C7 | H7C1 | sing | 1.10Å | 1.11Å | |
| C7 | H7C2 | sing | 1.10Å | 1.11Å | |
| C10 | N11 | sing | 1.39Å | 1.30Å | |
| C10 | O15 | doub | 1.23Å | 1.22Å | |
| N11 | C12 | sing | 1.44Å | 1.43Å | |
| N11 | H11 | sing | 1.01Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C16 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.10Å | 1.12Å | |
| C13 | O18 | doub | 1.23Å | 1.28Å | |
| C13 | N29 | sing | 1.39Å | 1.33Å | |
| N14 | H141 | sing | 1.00Å | 1.02Å | |
| N14 | H142 | sing | 1.00Å | 1.02Å | |
| C16 | S17 | sing | 1.82Å | 1.84Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.10Å | 1.11Å | |
| O19 | H19 | sing | 0.98Å | 0.95Å | |
| N29 | C30 | sing | 1.44Å | 1.52Å | |
| N29 | H29 | sing | 1.02Å | 1.02Å | |
| C30 | C31 | sing | 1.51Å | 1.57Å | |
| C30 | C32 | sing | 1.52Å | 1.57Å | |
| C30 | H30 | sing | 1.10Å | 1.11Å | |
| C31 | O42 | doub | 1.22Å | 1.27Å | |
| C31 | O43 | sing | 1.36Å | 1.29Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.10Å | 1.12Å | |
| C32 | H323 | sing | 1.10Å | 1.11Å | |
| O43 | H43 | sing | 0.98Å | 0.95Å | |
| HS1 | S17 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 119.1° | 110.5° |
| C2 | C1 | O20 | 116.8° | 126.4° |
| C1 | C2 | C3 | 106.1° | 112.2° |
| C1 | C2 | N14 | 111.1° | 108.2° |
| C1 | C2 | H2 | 108.5° | 107.6° |
| O19 | C1 | O20 | 124.1° | 123.1° |
| C1 | O19 | H19 | 119.2° | 111.9° |
| C3 | C2 | N14 | 113.8° | 111.5° |
| C3 | C2 | H2 | 108.5° | 109.4° |
| C2 | C3 | C4 | 111.7° | 114.5° |
| C2 | C3 | H3C1 | 111.4° | 108.9° |
| C2 | C3 | H3C2 | 111.4° | 109.1° |
| N14 | C2 | H2 | 108.6° | 107.8° |
| C2 | N14 | H141 | 126.7° | 118.0° |
| C2 | N14 | H142 | 126.7° | 118.0° |
| C4 | C3 | H3C1 | 111.4° | 109.0° |
| C4 | C3 | H3C2 | 111.4° | 108.8° |
| C3 | C4 | C7 | 116.1° | 111.1° |
| C3 | C4 | H4C1 | 109.8° | 110.2° |
| C3 | C4 | H4C2 | 109.8° | 110.1° |
| H3C1 | C3 | H3C2 | 98.9° | 106.2° |
| C7 | C4 | H4C1 | 109.8° | 109.2° |
| C7 | C4 | H4C2 | 109.8° | 109.3° |
| C4 | C7 | C10 | 113.3° | 112.5° |
| C4 | C7 | H7C1 | 110.8° | 109.9° |
| C4 | C7 | H7C2 | 110.8° | 110.0° |
| H4C1 | C4 | H4C2 | 100.4° | 106.8° |
| C10 | C7 | H7C1 | 110.8° | 108.2° |
| C10 | C7 | H7C2 | 110.8° | 108.2° |
| C7 | C10 | N11 | 116.4° | 111.6° |
| C7 | C10 | O15 | 121.2° | 123.4° |
| H7C1 | C7 | H7C2 | 99.5° | 108.0° |
| N11 | C10 | O15 | 122.4° | 125.0° |
| C10 | N11 | C12 | 128.3° | 122.0° |
| C10 | N11 | H11 | 115.9° | 119.6° |
| C12 | N11 | H11 | 115.8° | 118.3° |
| N11 | C12 | C13 | 114.0° | 108.9° |
| N11 | C12 | C16 | 108.4° | 112.4° |
| N11 | C12 | H12 | 107.0° | 105.6° |
| C13 | C12 | C16 | 113.0° | 113.4° |
| C13 | C12 | H12 | 107.0° | 107.6° |
| C12 | C13 | O18 | 117.1° | 123.0° |
| C12 | C13 | N29 | 116.5° | 112.2° |
| C16 | C12 | H12 | 107.0° | 108.7° |
| C12 | C16 | S17 | 116.7° | 113.7° |
| C12 | C16 | H161 | 109.6° | 110.5° |
| C12 | C16 | H162 | 109.6° | 109.9° |
| O18 | C13 | N29 | 126.4° | 124.8° |
| C13 | N29 | C30 | 123.7° | 122.7° |
| C13 | N29 | H29 | 118.1° | 119.5° |
| H141 | N14 | H142 | 81.8° | 122.6° |
| S17 | C16 | H161 | 109.6° | 107.4° |
| S17 | C16 | H162 | 109.6° | 107.5° |
| C16 | S17 | HS1 | 109.5° | 95.7° |
| H161 | C16 | H162 | 100.6° | 107.6° |
| C30 | N29 | H29 | 118.1° | 117.8° |
| N29 | C30 | C31 | 115.0° | 107.5° |
| N29 | C30 | C32 | 110.5° | 109.2° |
| N29 | C30 | H30 | 106.8° | 107.9° |
| C31 | C30 | C32 | 110.5° | 111.8° |
| C31 | C30 | H30 | 106.8° | 109.0° |
| C30 | C31 | O42 | 113.2° | 126.2° |
| C30 | C31 | O43 | 119.1° | 110.5° |
| C32 | C30 | H30 | 106.8° | 111.4° |
| C30 | C32 | H321 | 110.5° | 111.2° |
| C30 | C32 | H322 | 111.8° | 111.0° |
| C30 | C32 | H323 | 111.8° | 111.3° |
| O42 | C31 | O43 | 127.6° | 123.3° |
| C31 | O43 | H43 | 119.1° | 111.9° |
| H321 | C32 | H322 | 111.8° | 108.0° |
| H321 | C32 | H323 | 111.9° | 107.5° |
| H322 | C32 | H323 | 98.6° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 179.7° | 179.2° |
| C1 | C2 | C3 | N14 | 122.5° | 121.6° |
| C1 | C2 | C3 | H2 | 116.5° | 119.3° |
| C1 | C2 | N14 | H2 | 119.3° | 116.1° |
| C1 | C2 | C3 | C4 | 176.2° | 57.8° |
| C1 | C2 | C3 | H3C1 | 58.5° | 180.0° |
| C1 | C2 | C3 | H3C2 | 50.9° | 64.4° |
| C1 | C2 | N14 | H141 | 134.2° | 32.8° |
| C1 | C2 | N14 | H142 | 24.7° | 133.7° |
| C2 | C1 | O19 | H19 | 180.0° | 179.3° |
| O19 | C1 | C2 | C3 | 120.2° | 61.1° |
| O19 | C1 | C2 | N14 | 4.0° | 175.5° |
| O19 | C1 | C2 | H2 | 123.3° | 59.3° |
| O20 | C1 | C2 | C3 | 59.5° | 119.7° |
| O20 | C1 | C2 | N14 | 176.3° | 3.8° |
| O20 | C1 | C2 | H2 | 57.0° | 120.0° |
| O20 | C1 | O19 | H19 | 0.3° | 0.1° |
| C3 | C2 | N14 | H2 | 121.0° | 120.1° |
| C2 | C3 | C4 | H3C1 | 125.3° | 122.2° |
| C2 | C3 | C4 | H3C2 | 125.3° | 122.4° |
| C2 | C3 | H3C1 | H3C2 | 117.3° | 117.4° |
| C2 | C3 | C4 | C7 | 179.7° | 177.8° |
| C2 | C3 | C4 | H4C1 | 54.5° | 61.0° |
| C2 | C3 | C4 | H4C2 | 55.0° | 56.6° |
| C3 | C2 | N14 | H141 | 14.5° | 91.1° |
| C3 | C2 | N14 | H142 | 95.0° | 102.4° |
| N14 | C2 | C3 | C4 | 53.7° | 63.8° |
| N14 | C2 | C3 | H3C1 | 179.0° | 58.4° |
| N14 | C2 | C3 | H3C2 | 71.6° | 174.0° |
| C2 | N14 | H141 | H142 | 130.2° | 165.8° |
| H2 | C2 | C3 | C4 | 67.3° | 177.1° |
| H2 | C2 | C3 | H3C1 | 58.0° | 60.7° |
| H2 | C2 | C3 | H3C2 | 167.4° | 54.8° |
| H2 | C2 | N14 | H141 | 106.5° | 148.9° |
| H2 | C2 | N14 | H142 | 144.0° | 17.6° |
| C4 | C3 | H3C1 | H3C2 | 117.3° | 117.1° |
| C3 | C4 | C7 | H4C1 | 125.3° | 121.8° |
| C3 | C4 | C7 | H4C2 | 125.3° | 121.7° |
| C3 | C4 | H4C1 | H4C2 | 115.6° | 119.6° |
| C3 | C4 | C7 | C10 | 174.1° | 178.2° |
| C3 | C4 | C7 | H7C1 | 48.9° | 57.6° |
| C3 | C4 | C7 | H7C2 | 60.6° | 61.1° |
| H3C1 | C3 | C4 | C7 | 55.0° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 179.8° | 61.2° |
| H3C1 | C3 | C4 | H4C2 | 70.3° | 178.8° |
| H3C2 | C3 | C4 | C7 | 54.4° | 55.4° |
| H3C2 | C3 | C4 | H4C1 | 70.8° | 176.6° |
| H3C2 | C3 | C4 | H4C2 | 179.7° | 65.8° |
| C7 | C4 | H4C1 | H4C2 | 115.6° | 118.1° |
| C4 | C7 | C10 | H7C1 | 125.3° | 121.6° |
| C4 | C7 | C10 | H7C2 | 125.3° | 121.7° |
| C4 | C7 | H7C1 | H7C2 | 116.7° | 119.9° |
| C4 | C7 | C10 | N11 | 117.6° | 180.0° |
| C4 | C7 | C10 | O15 | 62.7° | 0.0° |
| H4C1 | C4 | C7 | C10 | 60.6° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 174.2° | 179.4° |
| H4C1 | C4 | C7 | H7C2 | 64.7° | 60.7° |
| H4C2 | C4 | C7 | C10 | 48.8° | 56.5° |
| H4C2 | C4 | C7 | H7C1 | 76.4° | 64.1° |
| H4C2 | C4 | C7 | H7C2 | 174.1° | 177.2° |
| C10 | C7 | H7C1 | H7C2 | 116.7° | 116.9° |
| C7 | C10 | N11 | O15 | 179.7° | 179.9° |
| C7 | C10 | N11 | C12 | 170.6° | 180.0° |
| C7 | C10 | N11 | H11 | 9.4° | 0.6° |
| H7C1 | C7 | C10 | N11 | 7.6° | 58.4° |
| H7C1 | C7 | C10 | O15 | 172.1° | 121.6° |
| H7C2 | C7 | C10 | N11 | 117.1° | 58.4° |
| H7C2 | C7 | C10 | O15 | 62.6° | 121.7° |
| C10 | N11 | C12 | H11 | 180.0° | 179.4° |
| C10 | N11 | C12 | C13 | 103.9° | 145.2° |
| C10 | N11 | C12 | C16 | 129.3° | 88.3° |
| C10 | N11 | C12 | H12 | 14.2° | 30.0° |
| O15 | C10 | N11 | C12 | 9.1° | 0.0° |
| O15 | C10 | N11 | H11 | 170.9° | 179.3° |
| N11 | C12 | C13 | C16 | 124.4° | 125.9° |
| N11 | C12 | C13 | H12 | 118.1° | 113.9° |
| N11 | C12 | C16 | H12 | 115.1° | 116.5° |
| N11 | C12 | C13 | O18 | 98.3° | 6.1° |
| N11 | C12 | C13 | N29 | 84.6° | 175.1° |
| N11 | C12 | C16 | S17 | 51.9° | 63.1° |
| N11 | C12 | C16 | H161 | 73.4° | 176.0° |
| N11 | C12 | C16 | H162 | 177.1° | 57.5° |
| H11 | N11 | C12 | C13 | 76.1° | 35.4° |
| H11 | N11 | C12 | C16 | 50.7° | 91.1° |
| H11 | N11 | C12 | H12 | 165.8° | 150.6° |
| C13 | C12 | C16 | H12 | 117.5° | 119.6° |
| C12 | C13 | O18 | N29 | 176.8° | 178.7° |
| C13 | C12 | C16 | S17 | 75.5° | 60.9° |
| C13 | C12 | C16 | H161 | 159.2° | 60.0° |
| C13 | C12 | C16 | H162 | 49.7° | 178.6° |
| C12 | C13 | N29 | C30 | 166.1° | 178.9° |
| C12 | C13 | N29 | H29 | 13.8° | 4.0° |
| C16 | C12 | C13 | O18 | 137.4° | 119.8° |
| C16 | C12 | C13 | N29 | 39.7° | 59.0° |
| C12 | C16 | S17 | H161 | 125.3° | 122.6° |
| C12 | C16 | S17 | H162 | 125.3° | 121.9° |
| C12 | C16 | H161 | H162 | 115.4° | 120.0° |
| C12 | C16 | S17 | HS1 | 166.5° | 132.5° |
| H12 | C12 | C13 | O18 | 19.9° | 120.0° |
| H12 | C12 | C13 | N29 | 157.2° | 61.2° |
| H12 | C12 | C16 | S17 | 166.9° | 179.5° |
| H12 | C12 | C16 | H161 | 41.7° | 59.6° |
| H12 | C12 | C16 | H162 | 67.8° | 59.0° |
| O18 | C13 | N29 | C30 | 10.7° | 0.1° |
| O18 | C13 | N29 | H29 | 169.4° | 177.2° |
| C13 | N29 | C30 | H29 | 180.0° | 177.2° |
| C13 | N29 | C30 | C31 | 53.5° | 147.3° |
| C13 | N29 | C30 | C32 | 179.5° | 91.3° |
| C13 | N29 | C30 | H30 | 64.7° | 29.9° |
| S17 | C16 | H161 | H162 | 115.3° | 115.4° |
| H161 | C16 | S17 | HS1 | 68.2° | 9.9° |
| H162 | C16 | S17 | HS1 | 41.3° | 105.6° |
| N29 | C30 | C31 | C32 | 125.9° | 119.8° |
| N29 | C30 | C31 | H30 | 118.3° | 116.7° |
| N29 | C30 | C32 | H30 | 115.8° | 119.1° |
| N29 | C30 | C31 | O42 | 19.3° | 33.3° |
| N29 | C30 | C31 | O43 | 159.1° | 147.7° |
| N29 | C30 | C32 | H321 | 180.0° | 2.8° |
| N29 | C30 | C32 | H322 | 54.7° | 123.0° |
| N29 | C30 | C32 | H323 | 54.7° | 117.1° |
| H29 | N29 | C30 | C31 | 126.4° | 29.9° |
| H29 | N29 | C30 | C32 | 0.5° | 91.6° |
| H29 | N29 | C30 | H30 | 115.3° | 147.2° |
| C31 | C30 | C32 | H30 | 115.8° | 122.1° |
| C30 | C31 | O42 | O43 | 178.2° | 179.0° |
| C31 | C30 | C32 | H321 | 51.6° | 121.5° |
| C31 | C30 | C32 | H322 | 176.9° | 118.2° |
| C31 | C30 | C32 | H323 | 73.7° | 1.7° |
| C30 | C31 | O43 | H43 | 180.0° | 179.1° |
| C32 | C30 | C31 | O42 | 106.6° | 86.5° |
| C32 | C30 | C31 | O43 | 75.0° | 92.6° |
| C30 | C32 | H321 | H322 | 125.2° | 122.0° |
| C30 | C32 | H321 | H323 | 125.2° | 122.1° |
| C30 | C32 | H322 | H323 | 117.7° | 122.1° |
| H30 | C30 | C31 | O42 | 137.6° | 150.0° |
| H30 | C30 | C31 | O43 | 40.8° | 31.0° |
| H30 | C30 | C32 | H321 | 64.2° | 116.3° |
| H30 | C30 | C32 | H322 | 61.1° | 3.9° |
| H30 | C30 | C32 | H323 | 170.5° | 123.8° |
| O42 | C31 | O43 | H43 | 1.9° | 0.1° |
| H321 | C32 | H322 | H323 | 117.8° | 115.9° |
