VCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.22Å | 1.25Å | |
| O24 | C22 | sing | 1.35Å | 1.25Å | |
| C22 | C10 | sing | 1.39Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.20Å | |
| O26 | C25 | sing | 1.36Å | 1.35Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C16 | N15 | sing | 1.34Å | 1.47Å | |
| C16 | C12 | sing | 1.51Å | 1.54Å | |
| C10 | N09 | sing | 1.33Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| N09 | C08 | doub | 1.32Å | 1.30Å | |
| C25 | C27 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.40Å | 1.41Å | |
| C27 | N29 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C08 | C07 | sing | 1.41Å | 1.35Å | |
| C07 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N29 | C30 | doub | 1.36Å | 1.34Å | Aromatic |
| C13 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C30 | sing | 1.35Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O04 | C05 | sing | 1.43Å | 1.41Å | |
| O04 | P02 | sing | 1.61Å | 1.61Å | |
| O01 | P02 | doub | 1.48Å | 1.47Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O03 | P02 | sing | 1.61Å | 1.48Å | |
| P02 | O31 | sing | 1.61Å | 1.48Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å | |
| O31 | H5 | sing | 0.97Å | 0.95Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | O24 | 121.5° | 120.0° |
| O23 | C22 | C10 | 118.9° | 120.0° |
| O24 | C22 | C10 | 119.5° | 120.0° |
| C22 | O24 | H3 | 109.5° | 114.0° |
| C22 | C10 | N09 | 116.6° | 120.0° |
| C22 | C10 | C11 | 117.4° | 120.0° |
| O17 | C16 | N15 | 123.5° | 126.5° |
| O17 | C16 | C12 | 125.0° | 126.4° |
| O26 | C25 | C27 | 118.7° | 120.4° |
| O26 | C25 | C07 | 121.5° | 120.5° |
| C28 | C27 | C25 | 121.1° | 119.7° |
| C28 | C27 | N29 | 119.4° | 119.7° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.4° |
| C27 | C28 | H283 | 109.4° | 109.4° |
| N15 | C16 | C12 | 111.5° | 107.1° |
| C16 | N15 | C14 | 103.4° | 112.2° |
| C16 | N15 | H151 | 128.3° | 123.9° |
| C16 | C12 | C11 | 113.5° | 110.5° |
| C16 | C12 | C13 | 100.8° | 104.1° |
| C16 | C12 | H121 | 111.1° | 110.7° |
| N09 | C10 | C11 | 124.2° | 119.9° |
| C10 | N09 | C08 | 122.2° | 119.9° |
| C10 | N09 | H091 | 118.9° | 120.0° |
| C10 | C11 | C12 | 112.9° | 109.4° |
| C10 | C11 | H111 | 108.6° | 109.4° |
| C10 | C11 | H112 | 108.6° | 109.5° |
| N09 | C08 | C07 | 121.8° | 120.0° |
| N09 | C08 | H081 | 119.1° | 120.1° |
| C08 | N09 | H091 | 118.9° | 120.0° |
| C27 | C25 | C07 | 119.9° | 119.2° |
| C25 | C27 | N29 | 119.5° | 120.6° |
| C25 | C07 | C08 | 122.3° | 120.7° |
| C25 | C07 | C06 | 118.6° | 118.6° |
| N15 | C14 | C13 | 114.2° | 110.2° |
| N15 | C14 | C18 | 125.1° | 130.8° |
| C14 | N15 | H151 | 128.3° | 123.9° |
| C27 | N29 | C30 | 122.3° | 121.5° |
| C27 | N29 | H291 | 118.8° | 119.3° |
| C11 | C12 | C13 | 107.9° | 110.5° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C11 | C12 | H121 | 111.2° | 110.5° |
| C12 | C13 | C14 | 110.1° | 106.4° |
| C12 | C13 | C21 | 128.2° | 132.9° |
| C13 | C12 | H121 | 111.9° | 110.5° |
| C08 | C07 | C06 | 119.0° | 120.7° |
| C07 | C08 | H081 | 119.1° | 120.0° |
| C07 | C06 | C30 | 118.9° | 119.3° |
| C07 | C06 | C05 | 122.3° | 120.3° |
| C13 | C14 | C18 | 120.6° | 119.0° |
| C14 | C13 | C21 | 121.7° | 120.8° |
| C14 | C18 | C19 | 118.3° | 120.1° |
| C14 | C18 | H181 | 120.9° | 120.0° |
| N29 | C30 | C06 | 120.7° | 120.8° |
| N29 | C30 | H301 | 119.6° | 119.6° |
| C30 | N29 | H291 | 118.8° | 119.3° |
| C13 | C21 | C20 | 117.9° | 119.9° |
| C13 | C21 | H211 | 121.1° | 120.0° |
| C30 | C06 | C05 | 118.7° | 120.4° |
| C06 | C30 | H301 | 119.7° | 119.6° |
| C06 | C05 | O04 | 110.8° | 109.4° |
| C06 | C05 | H052 | 109.1° | 109.5° |
| C06 | C05 | H051 | 109.2° | 109.5° |
| C18 | C19 | C20 | 120.9° | 120.4° |
| C19 | C18 | H181 | 120.8° | 119.9° |
| C18 | C19 | H191 | 119.5° | 119.8° |
| C05 | O04 | P02 | 117.4° | 123.0° |
| O04 | C05 | H052 | 109.1° | 109.4° |
| O04 | C05 | H051 | 109.1° | 109.5° |
| O04 | P02 | O01 | 109.0° | 109.5° |
| O04 | P02 | O03 | 108.3° | 109.5° |
| O04 | P02 | O31 | 107.8° | 109.5° |
| O01 | P02 | O03 | 109.6° | 109.5° |
| O01 | P02 | O31 | 111.8° | 109.5° |
| C21 | C20 | C19 | 120.6° | 119.8° |
| C21 | C20 | H201 | 119.7° | 120.1° |
| C20 | C21 | H211 | 121.0° | 120.1° |
| O03 | P02 | O31 | 110.2° | 109.4° |
| P02 | O03 | H2 | 109.5° | 113.9° |
| P02 | O31 | H5 | 109.5° | 114.0° |
| C20 | C19 | H191 | 119.6° | 119.8° |
| C19 | C20 | H201 | 119.7° | 120.1° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | O24 | C10 | 180.0° | 179.9° |
| O23 | C22 | C10 | N09 | 9.5° | 40.1° |
| O23 | C22 | C10 | C11 | 174.7° | 139.9° |
| O23 | C22 | O24 | H3 | 0.0° | 0.1° |
| O24 | C22 | C10 | N09 | 170.4° | 139.8° |
| O24 | C22 | C10 | C11 | 5.2° | 40.2° |
| C22 | C10 | N09 | C11 | 164.1° | 180.0° |
| C22 | C10 | N09 | C08 | 179.1° | 21.3° |
| C22 | C10 | C11 | C12 | 96.9° | 65.1° |
| C22 | C10 | C11 | H111 | 142.5° | 54.9° |
| C22 | C10 | C11 | H112 | 23.6° | 174.9° |
| C10 | C22 | O24 | H3 | 180.0° | 180.0° |
| C22 | C10 | N09 | H091 | 0.9° | 158.7° |
| O17 | C16 | N15 | C12 | 180.0° | 180.0° |
| O17 | C16 | N15 | C14 | 179.8° | 180.0° |
| O17 | C16 | C12 | C11 | 65.6° | 61.3° |
| O17 | C16 | C12 | C13 | 179.4° | 179.9° |
| O17 | C16 | C12 | H121 | 60.7° | 61.3° |
| O17 | C16 | N15 | H151 | 0.2° | 0.1° |
| O26 | C25 | C27 | C28 | 0.3° | 0.1° |
| O26 | C25 | C27 | C07 | 179.2° | 179.9° |
| O26 | C25 | C27 | N29 | 179.8° | 180.0° |
| O26 | C25 | C07 | C08 | 0.8° | 0.1° |
| O26 | C25 | C07 | C06 | 179.9° | 180.0° |
| C28 | C27 | C25 | N29 | 179.9° | 179.9° |
| C28 | C27 | C25 | C07 | 179.5° | 180.0° |
| C28 | C27 | N29 | C30 | 179.9° | 180.0° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 119.9° |
| C28 | C27 | N29 | H291 | 0.0° | 0.1° |
| C16 | N15 | C14 | H151 | 180.0° | 180.0° |
| N15 | C16 | C12 | C11 | 114.4° | 118.6° |
| N15 | C16 | C12 | C13 | 0.7° | 0.0° |
| C16 | N15 | C14 | C13 | 0.3° | 0.0° |
| C16 | N15 | C14 | C18 | 179.9° | 180.0° |
| N15 | C16 | C12 | H121 | 119.3° | 118.7° |
| C16 | C12 | C11 | C10 | 78.5° | 71.6° |
| C12 | C16 | N15 | C14 | 0.3° | 0.0° |
| C16 | C12 | C11 | C13 | 110.8° | 114.6° |
| C16 | C12 | C11 | H121 | 126.2° | 122.8° |
| C16 | C12 | C13 | H121 | 118.1° | 118.8° |
| C16 | C12 | C13 | C14 | 0.9° | 0.0° |
| C16 | C12 | C13 | C21 | 180.0° | 180.0° |
| C16 | C12 | C11 | H111 | 161.0° | 168.4° |
| C16 | C12 | C11 | H112 | 42.0° | 48.4° |
| C12 | C16 | N15 | H151 | 179.8° | 179.9° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| N09 | C10 | C11 | C12 | 99.1° | 114.9° |
| C10 | N09 | C08 | C07 | 179.4° | 173.1° |
| C10 | N09 | C08 | H081 | 0.6° | 6.9° |
| N09 | C10 | C11 | H111 | 21.5° | 125.1° |
| N09 | C10 | C11 | H112 | 140.4° | 5.1° |
| C11 | C10 | N09 | C08 | 15.0° | 158.7° |
| C10 | C11 | C12 | H111 | 120.5° | 120.0° |
| C10 | C11 | C12 | H112 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 170.7° | 173.8° |
| C10 | C11 | H111 | H112 | 118.4° | 120.0° |
| C10 | C11 | C12 | H121 | 47.6° | 51.2° |
| C11 | C10 | N09 | H091 | 165.0° | 21.4° |
| N09 | C08 | C07 | C25 | 3.2° | 6.8° |
| N09 | C08 | C07 | H081 | 180.0° | 180.0° |
| N09 | C08 | C07 | C06 | 177.8° | 173.1° |
| C27 | C25 | C07 | C08 | 180.0° | 180.0° |
| C27 | C25 | C07 | C06 | 1.0° | 0.1° |
| C25 | C27 | N29 | C30 | 0.2° | 0.1° |
| C25 | C27 | C28 | H281 | 90.0° | 89.9° |
| C25 | C27 | C28 | H282 | 149.9° | 150.0° |
| C25 | C27 | C28 | H283 | 30.0° | 30.1° |
| C25 | C27 | N29 | H291 | 179.8° | 180.0° |
| C07 | C25 | C27 | N29 | 0.6° | 0.1° |
| C25 | C07 | C08 | C06 | 179.0° | 179.9° |
| C25 | C07 | C06 | C30 | 0.9° | 0.1° |
| C25 | C07 | C06 | C05 | 179.9° | 179.7° |
| C25 | C07 | C08 | H081 | 176.8° | 173.2° |
| N15 | C14 | C13 | C12 | 0.8° | 0.0° |
| N15 | C14 | C13 | C18 | 179.7° | 180.0° |
| N15 | C14 | C13 | C21 | 180.0° | 180.0° |
| N15 | C14 | C18 | C19 | 179.9° | 180.0° |
| N15 | C14 | C18 | H181 | 0.2° | 0.1° |
| C27 | N29 | C30 | H291 | 180.0° | 179.9° |
| C27 | N29 | C30 | C06 | 0.2° | 0.0° |
| N29 | C27 | C28 | H281 | 90.1° | 90.0° |
| N29 | C27 | C28 | H282 | 30.0° | 30.1° |
| N29 | C27 | C28 | H283 | 149.9° | 150.0° |
| C27 | N29 | C30 | H301 | 179.9° | 179.8° |
| C11 | C12 | C13 | H121 | 122.7° | 122.6° |
| C11 | C12 | C13 | C14 | 118.3° | 118.6° |
| C11 | C12 | C13 | C21 | 60.8° | 61.4° |
| C12 | C11 | H111 | H112 | 118.4° | 120.0° |
| C12 | C13 | C14 | C21 | 179.2° | 180.0° |
| C12 | C13 | C14 | C18 | 179.4° | 180.0° |
| C12 | C13 | C21 | C20 | 179.0° | 180.0° |
| C13 | C12 | C11 | H111 | 50.2° | 53.8° |
| C13 | C12 | C11 | H112 | 68.8° | 66.2° |
| C12 | C13 | C21 | H211 | 1.0° | 0.0° |
| C08 | C07 | C06 | C30 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.9° | 0.2° |
| C07 | C08 | N09 | H091 | 0.6° | 6.9° |
| C07 | C06 | C30 | N29 | 0.6° | 0.1° |
| C07 | C06 | C30 | C05 | 179.1° | 179.8° |
| C07 | C06 | C05 | O04 | 56.4° | 179.8° |
| C07 | C06 | C05 | H052 | 176.6° | 59.8° |
| C07 | C06 | C05 | H051 | 63.8° | 60.2° |
| C06 | C07 | C08 | H081 | 2.2° | 7.0° |
| C07 | C06 | C30 | H301 | 179.5° | 179.8° |
| C13 | C14 | C18 | C19 | 0.4° | 0.0° |
| C14 | C13 | C21 | C20 | 0.0° | 0.1° |
| C14 | C13 | C12 | H121 | 119.0° | 118.8° |
| C13 | C14 | C18 | H181 | 179.5° | 180.0° |
| C14 | C13 | C21 | H211 | 180.0° | 180.0° |
| C13 | C14 | N15 | H151 | 179.6° | 180.0° |
| C18 | C14 | C13 | C21 | 0.3° | 0.0° |
| C14 | C18 | C19 | H181 | 180.0° | 179.9° |
| C14 | C18 | C19 | C20 | 0.3° | 0.0° |
| C14 | C18 | C19 | H191 | 179.7° | 180.0° |
| C18 | C14 | N15 | H151 | 0.1° | 0.1° |
| N29 | C30 | C06 | H301 | 180.0° | 179.7° |
| N29 | C30 | C06 | C05 | 179.7° | 179.8° |
| C13 | C21 | C20 | H211 | 180.0° | 179.9° |
| C13 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C13 | C12 | H121 | 61.9° | 61.2° |
| C13 | C21 | C20 | H201 | 179.9° | 180.0° |
| C30 | C06 | C05 | O04 | 124.5° | 0.0° |
| C30 | C06 | C05 | H052 | 4.3° | 120.0° |
| C30 | C06 | C05 | H051 | 115.3° | 119.9° |
| C06 | C30 | N29 | H291 | 179.8° | 180.0° |
| C06 | C05 | O04 | H052 | 120.2° | 120.0° |
| C06 | C05 | O04 | H051 | 120.2° | 120.0° |
| C06 | C05 | O04 | P02 | 114.9° | 180.0° |
| C06 | C05 | H052 | H051 | 119.4° | 120.1° |
| C05 | C06 | C30 | H301 | 0.3° | 0.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C05 | O04 | P02 | O01 | 177.1° | 55.0° |
| C05 | O04 | P02 | O03 | 63.6° | 65.0° |
| C05 | O04 | P02 | O31 | 55.6° | 175.0° |
| O04 | C05 | H052 | H051 | 119.4° | 120.0° |
| O04 | P02 | O01 | O03 | 118.4° | 120.0° |
| O04 | P02 | O01 | O31 | 119.1° | 120.0° |
| O04 | P02 | O03 | O31 | 117.7° | 120.0° |
| P02 | O04 | C05 | H052 | 5.3° | 60.0° |
| P02 | O04 | C05 | H051 | 124.9° | 60.0° |
| O04 | P02 | O03 | H2 | 118.9° | 59.9° |
| O04 | P02 | O31 | H5 | 119.8° | 180.0° |
| O01 | P02 | O03 | O31 | 123.5° | 120.0° |
| O01 | P02 | O03 | H2 | 0.0° | 179.9° |
| O01 | P02 | O31 | H5 | 0.0° | 60.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| O03 | P02 | O31 | H5 | 122.2° | 60.0° |
| O31 | P02 | O03 | H2 | 123.5° | 60.1° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| H081 | C08 | N09 | H091 | 179.3° | 173.1° |
| H111 | C11 | C12 | H121 | 72.9° | 68.8° |
| H112 | C11 | C12 | H121 | 168.2° | 171.2° |
| H181 | C18 | C19 | H191 | 0.3° | 0.1° |
| H191 | C19 | C20 | H201 | 0.0° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.1° |
| H281 | C28 | H282 | H283 | 120.0° | 120.1° |
| H301 | C30 | N29 | H291 | 0.1° | 0.3° |
