QZH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C02 | doub | 1.21Å | 1.23Å | |
| O09 | C07 | doub | 1.21Å | 1.25Å | |
| O01 | C02 | sing | 1.35Å | 1.28Å | |
| C02 | C03 | sing | 1.49Å | 1.61Å | |
| O08 | C07 | sing | 1.34Å | 1.25Å | |
| C07 | C06 | sing | 1.51Å | 1.60Å | |
| C03 | N04 | doub | 1.27Å | 1.31Å | |
| C03 | C14 | sing | 1.48Å | 1.45Å | |
| N04 | C05 | sing | 1.47Å | 1.40Å | |
| C06 | C10 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.59Å | |
| O12 | C10 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | doub | 1.34Å | 1.36Å | |
| C14 | S13 | sing | 1.78Å | 1.83Å | |
| C15 | C16 | sing | 1.51Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C05 | S13 | sing | 1.83Å | 1.83Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O08 | H8 | sing | 0.97Å | 0.95Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| C18 | O1 | sing | 1.43Å | 68.31Å | |
| O1 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C02 | O01 | 126.6° | 120.0° |
| O20 | C02 | C03 | 116.9° | 120.0° |
| O09 | C07 | O08 | 126.9° | 120.0° |
| O09 | C07 | C06 | 117.5° | 120.0° |
| O01 | C02 | C03 | 116.5° | 120.0° |
| C02 | O01 | H7 | 109.5° | 117.0° |
| C02 | C03 | N04 | 125.8° | 120.5° |
| C02 | C03 | C14 | 118.4° | 120.5° |
| O08 | C07 | C06 | 115.7° | 120.0° |
| C07 | O08 | H8 | 109.5° | 117.0° |
| C07 | C06 | C10 | 109.3° | 109.5° |
| C07 | C06 | C05 | 109.5° | 109.5° |
| C07 | C06 | H061 | 108.0° | 109.5° |
| N04 | C03 | C14 | 114.3° | 118.9° |
| C03 | N04 | C05 | 115.3° | 117.9° |
| C03 | C14 | C15 | 131.3° | 127.9° |
| C03 | C14 | S13 | 103.8° | 104.2° |
| N04 | C05 | C06 | 115.4° | 110.4° |
| N04 | C05 | S13 | 101.5° | 103.6° |
| N04 | C05 | H051 | 112.5° | 110.8° |
| C10 | C06 | C05 | 112.5° | 109.4° |
| C06 | C10 | O12 | 108.0° | 109.5° |
| C06 | C10 | C11 | 112.4° | 109.5° |
| C06 | C10 | H101 | 109.7° | 109.5° |
| C10 | C06 | H061 | 109.1° | 109.4° |
| C06 | C05 | S13 | 110.2° | 110.6° |
| C06 | C05 | H051 | 109.7° | 110.5° |
| C05 | C06 | H061 | 108.2° | 109.5° |
| O12 | C10 | C11 | 106.4° | 109.4° |
| O12 | C10 | H101 | 110.9° | 109.5° |
| C10 | O12 | H121 | 109.5° | 114.0° |
| C15 | C14 | S13 | 124.0° | 127.9° |
| C14 | C15 | C16 | 125.0° | 120.0° |
| C14 | C15 | H151 | 117.5° | 120.0° |
| C14 | S13 | C05 | 91.7° | 95.4° |
| C15 | C16 | C17 | 111.5° | 109.4° |
| C16 | C15 | H151 | 117.5° | 120.0° |
| C15 | C16 | H161 | 109.0° | 109.4° |
| C15 | C16 | H162 | 109.0° | 109.4° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.4° |
| C11 | C10 | H101 | 109.4° | 109.4° |
| S13 | C05 | H051 | 107.0° | 110.7° |
| C16 | C17 | C18 | 114.6° | 109.4° |
| C17 | C16 | H161 | 109.0° | 109.5° |
| C17 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | H171 | 108.2° | 109.4° |
| C16 | C17 | H172 | 108.2° | 109.5° |
| C18 | C17 | H171 | 108.2° | 109.5° |
| C18 | C17 | H172 | 108.2° | 109.5° |
| C17 | C18 | H4 | 119.3° | 109.5° |
| C17 | C18 | H182 | 119.3° | 109.5° |
| C17 | C18 | O1 | 64.0° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H4 | C18 | H182 | 109.5° | 109.4° |
| H4 | C18 | O1 | 119.3° | 109.4° |
| H182 | C18 | O1 | 119.3° | 109.4° |
| C18 | O1 | H1 | 90.0° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C02 | O01 | C03 | 178.5° | 180.0° |
| O20 | C02 | C03 | N04 | 9.9° | 180.0° |
| O20 | C02 | C03 | C14 | 155.3° | 0.0° |
| O20 | C02 | O01 | H7 | 0.0° | 0.0° |
| O09 | C07 | O08 | C06 | 179.9° | 179.9° |
| O09 | C07 | C06 | C10 | 121.9° | 0.1° |
| O09 | C07 | C06 | C05 | 114.4° | 119.9° |
| O09 | C07 | C06 | H061 | 3.3° | 120.0° |
| O09 | C07 | O08 | H8 | 0.0° | 0.1° |
| O01 | C02 | C03 | N04 | 171.4° | 0.0° |
| O01 | C02 | C03 | C14 | 23.4° | 180.0° |
| C02 | C03 | N04 | C14 | 165.7° | 180.0° |
| C02 | C03 | N04 | C05 | 158.9° | 180.0° |
| C02 | C03 | C14 | C15 | 8.1° | 0.0° |
| C02 | C03 | C14 | S13 | 177.6° | 179.7° |
| C03 | C02 | O01 | H7 | 178.5° | 180.0° |
| O08 | C07 | C06 | C10 | 58.0° | 180.0° |
| O08 | C07 | C06 | C05 | 65.7° | 60.0° |
| O08 | C07 | C06 | H061 | 176.6° | 60.1° |
| C07 | C06 | C05 | N04 | 16.2° | 53.9° |
| C07 | C06 | C10 | C05 | 122.0° | 120.1° |
| C07 | C06 | C10 | H061 | 117.9° | 120.0° |
| C07 | C06 | C05 | H061 | 117.6° | 120.0° |
| C07 | C06 | C10 | O12 | 62.0° | 173.9° |
| C07 | C06 | C10 | C11 | 179.0° | 66.1° |
| C07 | C06 | C05 | S13 | 130.4° | 167.9° |
| C07 | C06 | C10 | H101 | 59.0° | 53.9° |
| C07 | C06 | C05 | H051 | 112.1° | 69.1° |
| C06 | C07 | O08 | H8 | 179.9° | 180.0° |
| C03 | N04 | C05 | C06 | 79.6° | 118.7° |
| N04 | C03 | C14 | C15 | 158.7° | 180.0° |
| N04 | C03 | C14 | S13 | 10.8° | 0.2° |
| C03 | N04 | C05 | S13 | 39.6° | 0.3° |
| C03 | N04 | C05 | H051 | 153.6° | 118.4° |
| C14 | C03 | N04 | C05 | 35.4° | 0.0° |
| C03 | C14 | C15 | S13 | 167.6° | 179.7° |
| C03 | C14 | C15 | C16 | 175.8° | 179.7° |
| C03 | C14 | S13 | C05 | 9.9° | 0.3° |
| C03 | C14 | C15 | H151 | 4.2° | 0.3° |
| N04 | C05 | C06 | C10 | 138.0° | 173.9° |
| N04 | C05 | C06 | S13 | 114.2° | 114.1° |
| N04 | C05 | C06 | H051 | 128.2° | 123.0° |
| N04 | C05 | S13 | C14 | 26.0° | 0.3° |
| N04 | C05 | S13 | H051 | 118.0° | 118.8° |
| N04 | C05 | C06 | H061 | 101.4° | 66.1° |
| C10 | C06 | C05 | H061 | 120.6° | 119.9° |
| C06 | C10 | O12 | C11 | 120.9° | 120.0° |
| C06 | C10 | O12 | H101 | 120.3° | 120.1° |
| C06 | C10 | C11 | H101 | 122.1° | 120.0° |
| C10 | C06 | C05 | S13 | 107.8° | 72.0° |
| C06 | C10 | C11 | H111 | 180.0° | 54.7° |
| C06 | C10 | C11 | H112 | 60.0° | 174.7° |
| C06 | C10 | C11 | H113 | 60.0° | 65.3° |
| C10 | C06 | C05 | H051 | 9.8° | 50.9° |
| C06 | C10 | O12 | H121 | 180.0° | 180.0° |
| C05 | C06 | C10 | O12 | 59.9° | 53.9° |
| C06 | C05 | S13 | C14 | 96.8° | 118.7° |
| C05 | C06 | C10 | C11 | 57.1° | 173.9° |
| C06 | C05 | S13 | H051 | 119.2° | 122.8° |
| C05 | C06 | C10 | H101 | 179.1° | 66.2° |
| O12 | C10 | C11 | H101 | 119.8° | 120.0° |
| O12 | C10 | C11 | H111 | 61.9° | 65.4° |
| O12 | C10 | C11 | H112 | 178.0° | 54.6° |
| O12 | C10 | C11 | H113 | 58.0° | 174.7° |
| O12 | C10 | C06 | H061 | 179.9° | 66.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | S13 | C05 | 179.7° | 179.9° |
| C14 | C15 | C16 | C17 | 55.3° | 125.0° |
| C14 | C15 | C16 | H161 | 175.6° | 115.0° |
| C14 | C15 | C16 | H162 | 65.0° | 5.0° |
| S13 | C14 | C15 | C16 | 8.1° | 0.0° |
| S13 | C14 | C15 | H151 | 171.9° | 180.0° |
| C14 | S13 | C05 | H051 | 144.0° | 118.5° |
| C15 | C16 | C17 | H161 | 120.3° | 119.9° |
| C15 | C16 | C17 | H162 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 124.2° | 180.0° |
| C15 | C16 | H161 | H162 | 119.1° | 120.0° |
| C15 | C16 | C17 | H171 | 115.0° | 60.1° |
| C15 | C16 | C17 | H172 | 3.5° | 60.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 119.9° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C06 | H061 | 63.1° | 53.9° |
| C11 | C10 | O12 | H121 | 59.1° | 60.0° |
| S13 | C05 | C06 | H061 | 12.8° | 47.9° |
| C16 | C17 | C18 | H171 | 120.7° | 119.9° |
| C16 | C17 | C18 | H172 | 120.7° | 120.0° |
| C17 | C16 | C15 | H151 | 124.7° | 55.0° |
| C17 | C16 | H161 | H162 | 119.1° | 120.1° |
| C16 | C17 | H171 | H172 | 117.7° | 120.0° |
| C16 | C17 | C18 | H4 | 48.6° | 60.0° |
| C16 | C17 | C18 | H182 | 172.5° | 60.0° |
| C16 | C17 | C18 | O1 | 61.9° | 180.0° |
| C18 | C17 | C16 | H161 | 3.9° | 60.1° |
| C18 | C17 | C16 | H162 | 115.5° | 60.0° |
| C18 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | C18 | H4 | H182 | 142.6° | 120.1° |
| C17 | C18 | H4 | O1 | 74.9° | 120.0° |
| C17 | C18 | H182 | O1 | 74.9° | 120.0° |
| C17 | C18 | O1 | H1 | 90.0° | 180.0° |
| H111 | C11 | H112 | H113 | 119.9° | 120.1° |
| H111 | C11 | C10 | H101 | 57.9° | 174.7° |
| H112 | C11 | C10 | H101 | 62.1° | 65.3° |
| H113 | C11 | C10 | H101 | 177.8° | 54.7° |
| H151 | C15 | C16 | H161 | 4.4° | 65.0° |
| H151 | C15 | C16 | H162 | 115.0° | 175.0° |
| H101 | C10 | C06 | H061 | 58.9° | 173.9° |
| H101 | C10 | O12 | H121 | 59.7° | 59.9° |
| H051 | C05 | C06 | H061 | 130.4° | 170.8° |
| H161 | C16 | C17 | H171 | 124.7° | 180.0° |
| H161 | C16 | C17 | H172 | 116.8° | 60.0° |
| H162 | C16 | C17 | H171 | 5.3° | 59.9° |
| H162 | C16 | C17 | H172 | 123.8° | 180.0° |
| H171 | C17 | C18 | H4 | 72.1° | 179.9° |
| H171 | C17 | C18 | H182 | 66.8° | 59.9° |
| H171 | C17 | C18 | O1 | 177.3° | 60.1° |
| H172 | C17 | C18 | H4 | 169.3° | 60.0° |
| H172 | C17 | C18 | H182 | 51.7° | 180.0° |
| H172 | C17 | C18 | O1 | 58.8° | 60.0° |
| H4 | C18 | H182 | O1 | 142.5° | 119.9° |
| H4 | C18 | O1 | H1 | 90.0° | 60.0° |
| H182 | C18 | O1 | H1 | 90.0° | 60.0° |
