IEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.43Å | 1.42Å | |
| C06 | C05 | sing | 1.53Å | 1.48Å | |
| O04 | C03 | sing | 1.43Å | 1.45Å | |
| C03 | C05 | sing | 1.53Å | 1.51Å | |
| C03 | C02 | sing | 1.53Å | 1.49Å | |
| C05 | O08 | sing | 1.43Å | 1.51Å | |
| O01 | C02 | sing | 1.43Å | 1.46Å | |
| C02 | C29 | sing | 1.53Å | 1.53Å | |
| O08 | C09 | sing | 1.43Å | 1.46Å | |
| S18 | C17 | sing | 1.81Å | 1.86Å | |
| C29 | C09 | sing | 1.53Å | 1.52Å | |
| C29 | O30 | sing | 1.43Å | 1.42Å | |
| C09 | S10 | sing | 1.81Å | 1.79Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.62Å | |
| C17 | C19 | sing | 1.53Å | 1.62Å | |
| C16 | O26 | doub | 1.21Å | 1.24Å | |
| C16 | N15 | sing | 1.35Å | 1.44Å | |
| N15 | C14 | sing | 1.40Å | 1.41Å | |
| C14 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.77Å | |
| C11 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.57Å | |
| C20 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å | |
| S18 | H181 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C05 | 106.7° | 109.4° |
| O07 | C06 | H062 | 110.2° | 109.5° |
| O07 | C06 | H061 | 110.2° | 109.5° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C05 | C03 | 112.6° | 109.5° |
| C06 | C05 | O08 | 107.8° | 109.5° |
| C06 | C05 | H051 | 109.7° | 109.5° |
| C05 | C06 | H062 | 110.2° | 109.5° |
| C05 | C06 | H061 | 110.2° | 109.5° |
| O04 | C03 | C05 | 106.8° | 109.5° |
| O04 | C03 | C02 | 110.0° | 109.5° |
| O04 | C03 | H031 | 110.0° | 109.6° |
| C03 | O04 | H041 | 109.5° | 114.0° |
| C05 | C03 | C02 | 111.3° | 109.2° |
| C03 | C05 | O08 | 108.2° | 109.4° |
| C05 | C03 | H031 | 109.2° | 109.5° |
| C03 | C05 | H051 | 109.3° | 109.5° |
| C03 | C02 | O01 | 108.5° | 109.6° |
| C03 | C02 | C29 | 112.5° | 109.0° |
| C03 | C02 | H021 | 108.4° | 109.6° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C05 | O08 | C09 | 110.9° | 114.1° |
| O08 | C05 | H051 | 109.3° | 109.5° |
| O01 | C02 | C29 | 110.7° | 109.5° |
| O01 | C02 | H021 | 108.8° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| C02 | C29 | C09 | 110.8° | 109.2° |
| C02 | C29 | O30 | 108.2° | 109.5° |
| C29 | C02 | H021 | 107.9° | 109.6° |
| C02 | C29 | H291 | 109.1° | 109.6° |
| O08 | C09 | C29 | 108.9° | 109.4° |
| O08 | C09 | S10 | 105.0° | 109.5° |
| O08 | C09 | H091 | 110.9° | 109.5° |
| S18 | C17 | C16 | 117.2° | 109.5° |
| S18 | C17 | C19 | 123.5° | 109.4° |
| S18 | C17 | H171 | 100.6° | 109.5° |
| C17 | S18 | H181 | 102.0° | 103.0° |
| C09 | C29 | O30 | 109.2° | 109.5° |
| C29 | C09 | S10 | 114.9° | 109.5° |
| C29 | C09 | H091 | 110.1° | 109.5° |
| C09 | C29 | H291 | 109.1° | 109.5° |
| O30 | C29 | H291 | 110.5° | 109.6° |
| C29 | O30 | H301 | 109.5° | 114.0° |
| C09 | S10 | C11 | 105.7° | 103.0° |
| S10 | C09 | H091 | 106.9° | 109.5° |
| C12 | C13 | C14 | 116.0° | 120.0° |
| C13 | C12 | C11 | 117.0° | 120.0° |
| C12 | C13 | H131 | 122.0° | 120.0° |
| C13 | C12 | H121 | 121.5° | 120.0° |
| C13 | C14 | N15 | 124.1° | 120.0° |
| C13 | C14 | C27 | 126.2° | 120.0° |
| C14 | C13 | H131 | 122.0° | 119.9° |
| C12 | C11 | S10 | 120.8° | 120.0° |
| C12 | C11 | C28 | 125.8° | 120.0° |
| C11 | C12 | H121 | 121.5° | 120.0° |
| C16 | C17 | C19 | 107.2° | 109.5° |
| C17 | C16 | O26 | 139.7° | 120.0° |
| C17 | C16 | N15 | 98.6° | 120.0° |
| C16 | C17 | H171 | 102.3° | 109.5° |
| C17 | C19 | C20 | 117.4° | 109.5° |
| C19 | C17 | H171 | 102.2° | 109.5° |
| C17 | C19 | H191 | 107.5° | 109.4° |
| C17 | C19 | H192 | 107.5° | 109.5° |
| O26 | C16 | N15 | 121.7° | 120.0° |
| C16 | N15 | C14 | 126.5° | 120.0° |
| C16 | N15 | H151 | 116.7° | 120.0° |
| N15 | C14 | C27 | 109.7° | 120.0° |
| C14 | N15 | H151 | 116.7° | 120.1° |
| C14 | C27 | C28 | 117.2° | 120.0° |
| C14 | C27 | H271 | 121.4° | 120.0° |
| S10 | C11 | C28 | 113.3° | 120.0° |
| C11 | C28 | C27 | 117.7° | 120.0° |
| C11 | C28 | H281 | 121.1° | 120.0° |
| C27 | C28 | H281 | 121.2° | 120.0° |
| C28 | C27 | H271 | 121.4° | 120.0° |
| C19 | C20 | C25 | 122.7° | 120.0° |
| C19 | C20 | C21 | 118.8° | 120.0° |
| C20 | C19 | H191 | 107.5° | 109.5° |
| C20 | C19 | H192 | 107.5° | 109.5° |
| C25 | C20 | C21 | 118.5° | 120.0° |
| C20 | C25 | C24 | 119.6° | 120.0° |
| C20 | C25 | H251 | 120.2° | 120.0° |
| C20 | C21 | C22 | 121.8° | 120.0° |
| C20 | C21 | H211 | 119.1° | 120.0° |
| C25 | C24 | C23 | 121.6° | 120.0° |
| C25 | C24 | H241 | 119.2° | 119.9° |
| C24 | C25 | H251 | 120.2° | 120.0° |
| C21 | C22 | C23 | 118.8° | 120.0° |
| C22 | C21 | H211 | 119.1° | 119.9° |
| C21 | C22 | H221 | 120.6° | 120.1° |
| C24 | C23 | C22 | 119.7° | 120.0° |
| C23 | C24 | H241 | 119.2° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C23 | C22 | H221 | 120.6° | 120.0° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C05 | H062 | 119.6° | 120.0° |
| O07 | C06 | C05 | H061 | 119.6° | 120.0° |
| O07 | C06 | C05 | C03 | 81.3° | 175.0° |
| O07 | C06 | C05 | O08 | 159.5° | 65.1° |
| O07 | C06 | C05 | H051 | 40.6° | 55.0° |
| O07 | C06 | H062 | H061 | 121.3° | 120.0° |
| C06 | C05 | C03 | O04 | 55.8° | 57.6° |
| C06 | C05 | C03 | O08 | 119.0° | 120.0° |
| C06 | C05 | C03 | H051 | 122.2° | 120.1° |
| C06 | C05 | C03 | C02 | 175.8° | 177.6° |
| C06 | C05 | O08 | H051 | 119.2° | 120.1° |
| C06 | C05 | O08 | C09 | 174.6° | 178.9° |
| C06 | C05 | C03 | H031 | 63.2° | 62.5° |
| C05 | C06 | H062 | H061 | 121.3° | 120.0° |
| C05 | C06 | O07 | H071 | 180.0° | 180.0° |
| O04 | C03 | C05 | C02 | 120.0° | 120.0° |
| O04 | C03 | C05 | H031 | 118.9° | 120.2° |
| O04 | C03 | C02 | H031 | 121.0° | 120.2° |
| O04 | C03 | C05 | O08 | 63.2° | 62.3° |
| O04 | C03 | C02 | O01 | 57.2° | 56.9° |
| O04 | C03 | C02 | C29 | 65.6° | 62.9° |
| O04 | C03 | C02 | H021 | 175.1° | 177.2° |
| O04 | C03 | C05 | H051 | 178.0° | 177.7° |
| C05 | C03 | C02 | H031 | 120.9° | 119.9° |
| C03 | C05 | O08 | H051 | 118.9° | 120.0° |
| C05 | C03 | C02 | O01 | 175.3° | 176.9° |
| C05 | C03 | C02 | C29 | 52.6° | 57.0° |
| C03 | C05 | O08 | C09 | 63.4° | 61.2° |
| C05 | C03 | C02 | H021 | 66.7° | 62.9° |
| C03 | C05 | C06 | H062 | 159.1° | 55.1° |
| C03 | C05 | C06 | H061 | 38.2° | 65.0° |
| C05 | C03 | O04 | H041 | 180.0° | 180.0° |
| C02 | C03 | C05 | O08 | 56.8° | 57.6° |
| C03 | C02 | O01 | C29 | 123.9° | 119.6° |
| C03 | C02 | O01 | H021 | 117.7° | 120.3° |
| C03 | C02 | C29 | H021 | 119.5° | 119.9° |
| C03 | C02 | C29 | C09 | 51.6° | 57.0° |
| C03 | C02 | C29 | O30 | 171.3° | 176.9° |
| C02 | C03 | C05 | H051 | 62.0° | 62.3° |
| C03 | C02 | C29 | H291 | 68.5° | 62.9° |
| C03 | C02 | O01 | H011 | 180.0° | 179.6° |
| C02 | C03 | O04 | H041 | 59.2° | 60.3° |
| C05 | O08 | C09 | C29 | 63.2° | 61.2° |
| C05 | O08 | C09 | S10 | 173.2° | 178.9° |
| O08 | C05 | C03 | H031 | 177.9° | 177.5° |
| O08 | C05 | C06 | H062 | 39.9° | 175.0° |
| O08 | C05 | C06 | H061 | 80.9° | 54.9° |
| C05 | O08 | C09 | H091 | 58.1° | 58.8° |
| O01 | C02 | C29 | H021 | 118.9° | 120.1° |
| O01 | C02 | C29 | C09 | 173.1° | 177.0° |
| O01 | C02 | C29 | O30 | 67.2° | 63.2° |
| O01 | C02 | C03 | H031 | 63.8° | 63.2° |
| O01 | C02 | C29 | H291 | 53.0° | 57.0° |
| C02 | C29 | C09 | O08 | 56.0° | 57.7° |
| C02 | C29 | C09 | O30 | 119.1° | 119.9° |
| C02 | C29 | C09 | H291 | 120.1° | 120.0° |
| C02 | C29 | O30 | H291 | 119.3° | 120.2° |
| C02 | C29 | C09 | S10 | 173.5° | 177.6° |
| C29 | C02 | C03 | H031 | 173.4° | 176.9° |
| C02 | C29 | C09 | H091 | 65.7° | 62.4° |
| C29 | C02 | O01 | H011 | 56.1° | 60.0° |
| C02 | C29 | O30 | H301 | 180.0° | 180.0° |
| O08 | C09 | C29 | S10 | 117.5° | 120.0° |
| O08 | C09 | C29 | H091 | 121.8° | 120.0° |
| O08 | C09 | C29 | O30 | 175.1° | 177.5° |
| O08 | C09 | S10 | H091 | 117.9° | 120.1° |
| O08 | C09 | S10 | C11 | 62.3° | 65.0° |
| C09 | O08 | C05 | H051 | 55.4° | 58.8° |
| O08 | C09 | C29 | H291 | 64.0° | 62.3° |
| S18 | C17 | C16 | C19 | 144.0° | 120.0° |
| S18 | C17 | C16 | H171 | 108.9° | 120.0° |
| S18 | C17 | C19 | H171 | 111.7° | 120.0° |
| S18 | C17 | C16 | O26 | 73.9° | 90.0° |
| S18 | C17 | C16 | N15 | 107.6° | 90.0° |
| S18 | C17 | C19 | C20 | 149.9° | 65.0° |
| S18 | C17 | C19 | H191 | 28.8° | 175.0° |
| S18 | C17 | C19 | H192 | 88.9° | 55.0° |
| C09 | C29 | O30 | H291 | 120.0° | 120.1° |
| C29 | C09 | S10 | H091 | 122.5° | 120.0° |
| C29 | C09 | S10 | C11 | 57.3° | 175.1° |
| C09 | C29 | C02 | H021 | 67.9° | 62.9° |
| C09 | C29 | O30 | H301 | 59.3° | 60.3° |
| O30 | C29 | C09 | S10 | 67.4° | 62.5° |
| O30 | C29 | C02 | H021 | 51.8° | 57.0° |
| O30 | C29 | C09 | H091 | 53.4° | 57.5° |
| C09 | S10 | C11 | C12 | 86.8° | 0.1° |
| C09 | S10 | C11 | C28 | 91.0° | 180.0° |
| S10 | C09 | C29 | H291 | 53.4° | 57.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 177.7° | 180.0° |
| C12 | C13 | C14 | C27 | 0.2° | 0.0° |
| C13 | C12 | C11 | S10 | 179.7° | 180.0° |
| C13 | C12 | C11 | C28 | 2.7° | 0.1° |
| C14 | C13 | C12 | C11 | 1.4° | 0.1° |
| C13 | C14 | N15 | C16 | 37.7° | 144.9° |
| C13 | C14 | N15 | C27 | 177.9° | 180.0° |
| C13 | C14 | C27 | C28 | 0.7° | 0.0° |
| C14 | C13 | C12 | H121 | 178.6° | 180.0° |
| C13 | C14 | C27 | H271 | 179.3° | 180.0° |
| C13 | C14 | N15 | H151 | 142.4° | 35.1° |
| C12 | C11 | S10 | C28 | 177.9° | 179.9° |
| C12 | C11 | C28 | C27 | 2.2° | 0.0° |
| C11 | C12 | C13 | H131 | 178.6° | 179.7° |
| C12 | C11 | C28 | H281 | 177.8° | 180.0° |
| C16 | C17 | C19 | H171 | 107.1° | 120.0° |
| C17 | C16 | O26 | N15 | 178.3° | 179.9° |
| C17 | C16 | N15 | C14 | 179.1° | 175.4° |
| C16 | C17 | C19 | C20 | 8.8° | 175.0° |
| C16 | C17 | C19 | H191 | 112.4° | 55.0° |
| C16 | C17 | C19 | H192 | 129.9° | 65.0° |
| C17 | C16 | N15 | H151 | 0.9° | 4.6° |
| C16 | C17 | S18 | H181 | 180.0° | 60.0° |
| C19 | C17 | C16 | O26 | 70.1° | 30.0° |
| C19 | C17 | C16 | N15 | 108.4° | 150.1° |
| C17 | C19 | C20 | H191 | 121.1° | 120.0° |
| C17 | C19 | C20 | H192 | 121.1° | 120.1° |
| C17 | C19 | C20 | C25 | 61.9° | 90.0° |
| C17 | C19 | C20 | C21 | 118.0° | 90.4° |
| C17 | C19 | H191 | H192 | 116.4° | 120.0° |
| C19 | C17 | S18 | H181 | 42.4° | 60.0° |
| O26 | C16 | N15 | C14 | 0.2° | 4.7° |
| O26 | C16 | C17 | H171 | 177.2° | 150.0° |
| O26 | C16 | N15 | H151 | 179.7° | 175.3° |
| C16 | N15 | C14 | H151 | 180.0° | 180.0° |
| C16 | N15 | C14 | C27 | 144.5° | 35.1° |
| N15 | C16 | C17 | H171 | 1.3° | 30.0° |
| N15 | C14 | C27 | C28 | 178.5° | 180.0° |
| N15 | C14 | C13 | H131 | 2.3° | 0.3° |
| N15 | C14 | C27 | H271 | 1.5° | 0.1° |
| C14 | C27 | C28 | C11 | 0.4° | 0.0° |
| C14 | C27 | C28 | H271 | 180.0° | 179.9° |
| C27 | C14 | C13 | H131 | 179.8° | 179.7° |
| C14 | C27 | C28 | H281 | 179.6° | 180.0° |
| C27 | C14 | N15 | H151 | 35.5° | 144.9° |
| S10 | C11 | C28 | C27 | 179.9° | 180.0° |
| S10 | C11 | C28 | H281 | 0.1° | 0.1° |
| C11 | S10 | C09 | H091 | 179.8° | 55.0° |
| S10 | C11 | C12 | H121 | 0.3° | 0.1° |
| C11 | C28 | C27 | H281 | 180.0° | 179.9° |
| C28 | C11 | C12 | H121 | 177.3° | 180.0° |
| C11 | C28 | C27 | H271 | 179.6° | 180.0° |
| C19 | C20 | C25 | C21 | 179.8° | 179.7° |
| C19 | C20 | C25 | C24 | 178.2° | 179.8° |
| C19 | C20 | C21 | C22 | 178.6° | 179.7° |
| C20 | C19 | C17 | H171 | 98.4° | 54.9° |
| C19 | C20 | C21 | H211 | 1.4° | 0.3° |
| C20 | C19 | H191 | H192 | 116.4° | 120.0° |
| C19 | C20 | C25 | H251 | 1.8° | 0.3° |
| C20 | C25 | C24 | H251 | 180.0° | 179.9° |
| C25 | C20 | C21 | C22 | 1.3° | 0.1° |
| C20 | C25 | C24 | C23 | 0.6° | 0.1° |
| C25 | C20 | C21 | H211 | 178.8° | 180.0° |
| C20 | C25 | C24 | H241 | 179.5° | 180.0° |
| C25 | C20 | C19 | H191 | 177.0° | 30.0° |
| C25 | C20 | C19 | H192 | 59.3° | 150.0° |
| C21 | C20 | C25 | C24 | 1.6° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C20 | C19 | H191 | 3.2° | 149.7° |
| C21 | C20 | C19 | H192 | 120.9° | 29.7° |
| C21 | C20 | C25 | H251 | 178.4° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.9° | 0.1° |
| C25 | C24 | C23 | H231 | 179.1° | 179.9° |
| C21 | C22 | C23 | C24 | 1.3° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | H231 | 178.7° | 179.9° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | H221 | 178.7° | 180.0° |
| C23 | C24 | C25 | H251 | 179.4° | 180.0° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| C22 | C23 | C24 | H241 | 179.0° | 179.9° |
| H131 | C13 | C12 | H121 | 1.4° | 0.3° |
| H171 | C17 | C19 | H191 | 140.5° | 65.0° |
| H171 | C17 | C19 | H192 | 22.8° | 175.0° |
| H171 | C17 | S18 | H181 | 70.2° | 180.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.1° |
| H221 | C22 | C23 | H231 | 1.3° | 0.0° |
| H241 | C24 | C23 | H231 | 0.9° | 0.0° |
| H241 | C24 | C25 | H251 | 0.5° | 0.1° |
| H281 | C28 | C27 | H271 | 0.4° | 0.1° |
| H021 | C02 | C03 | H031 | 54.2° | 57.0° |
| H021 | C02 | C29 | H291 | 172.0° | 177.2° |
| H021 | C02 | O01 | H011 | 62.3° | 60.1° |
| H031 | C03 | C05 | H051 | 59.0° | 57.5° |
| H031 | C03 | O04 | H041 | 61.5° | 59.9° |
| H051 | C05 | C06 | H062 | 79.0° | 65.0° |
| H051 | C05 | C06 | H061 | 160.2° | 175.0° |
| H062 | C06 | O07 | H071 | 60.4° | 60.0° |
| H061 | C06 | O07 | H071 | 60.4° | 60.1° |
| H091 | C09 | C29 | H291 | 174.2° | 177.7° |
| H291 | C29 | O30 | H301 | 60.7° | 59.8° |
