X9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.22Å | 1.25Å | |
| O18 | C17 | doub | 1.21Å | 1.20Å | |
| C23 | O25 | sing | 1.35Å | 1.25Å | |
| C23 | C10 | sing | 1.39Å | 1.67Å | |
| O27 | C26 | sing | 1.36Å | 1.35Å | |
| C29 | C28 | sing | 1.51Å | 1.50Å | |
| C10 | N09 | sing | 1.33Å | 1.67Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| N09 | C08 | doub | 1.32Å | 1.50Å | |
| C17 | N16 | sing | 1.35Å | 1.47Å | |
| C17 | C12 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| C26 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.40Å | 1.41Å | |
| C28 | N30 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C12 | C14 | sing | 1.51Å | 1.49Å | |
| C07 | C08 | sing | 1.41Å | 1.50Å | |
| C07 | C06 | doub | 1.41Å | 1.39Å | Aromatic |
| N30 | C31 | doub | 1.36Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C31 | sing | 1.35Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O04 | C05 | sing | 1.43Å | 1.41Å | |
| O04 | P02 | sing | 1.61Å | 1.61Å | |
| O03 | P02 | doub | 1.48Å | 1.46Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| O01 | P02 | sing | 1.61Å | 1.50Å | |
| P02 | O32 | sing | 1.61Å | 1.48Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | 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 | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O25 | H5 | sing | 0.97Å | 0.95Å | |
| O32 | H7 | sing | 0.97Å | 0.95Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | O25 | 119.4° | 120.0° |
| O24 | C23 | C10 | 111.1° | 120.0° |
| O18 | C17 | N16 | 124.0° | 126.4° |
| O18 | C17 | C12 | 125.6° | 126.6° |
| O25 | C23 | C10 | 129.3° | 120.0° |
| C23 | O25 | H5 | 109.5° | 114.0° |
| C23 | C10 | N09 | 95.4° | 120.0° |
| C23 | C10 | C11 | 106.5° | 120.0° |
| O27 | C26 | C28 | 119.9° | 120.4° |
| O27 | C26 | C07 | 120.7° | 120.4° |
| C29 | C28 | C26 | 120.2° | 119.7° |
| C29 | C28 | N30 | 119.3° | 119.7° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.4° |
| C28 | C29 | H291 | 109.4° | 109.5° |
| N09 | C10 | C11 | 120.3° | 120.0° |
| C10 | N09 | C08 | 108.7° | 120.0° |
| C10 | N09 | H091 | 125.7° | 120.0° |
| C10 | C11 | C12 | 101.9° | 109.4° |
| C10 | C11 | H111 | 111.3° | 109.4° |
| C10 | C11 | H112 | 111.3° | 109.5° |
| N09 | C08 | C07 | 100.5° | 120.0° |
| N09 | C08 | H081 | 129.8° | 120.0° |
| C08 | N09 | H091 | 125.6° | 120.0° |
| N16 | C17 | C12 | 110.4° | 107.0° |
| C17 | N16 | C15 | 104.3° | 112.3° |
| C17 | N16 | H161 | 127.8° | 123.9° |
| C17 | C12 | C11 | 111.8° | 110.5° |
| C17 | C12 | O13 | 115.4° | 110.5° |
| C17 | C12 | C14 | 101.5° | 104.2° |
| C28 | C26 | C07 | 119.4° | 119.2° |
| C26 | C28 | N30 | 120.5° | 120.6° |
| C26 | C07 | C08 | 126.6° | 120.7° |
| C26 | C07 | C06 | 118.6° | 118.6° |
| N16 | C15 | C14 | 114.0° | 110.2° |
| N16 | C15 | C19 | 125.1° | 130.9° |
| C15 | N16 | H161 | 127.9° | 123.8° |
| C28 | N30 | C31 | 121.6° | 121.5° |
| C28 | N30 | H301 | 119.2° | 119.2° |
| C11 | C12 | O13 | 104.1° | 110.5° |
| C11 | C12 | C14 | 111.1° | 110.5° |
| C12 | C11 | H111 | 111.3° | 109.5° |
| C12 | C11 | H112 | 111.3° | 109.5° |
| O13 | C12 | C14 | 113.2° | 110.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C12 | C14 | C15 | 109.8° | 106.4° |
| C12 | C14 | C22 | 128.7° | 132.8° |
| C08 | C07 | C06 | 114.1° | 120.7° |
| C07 | C08 | H081 | 129.7° | 120.0° |
| C07 | C06 | C31 | 119.4° | 119.3° |
| C07 | C06 | C05 | 120.9° | 120.3° |
| N30 | C31 | C06 | 120.3° | 120.8° |
| N30 | C31 | H311 | 119.8° | 119.6° |
| C31 | N30 | H301 | 119.2° | 119.3° |
| C14 | C15 | C19 | 120.9° | 118.9° |
| C15 | C14 | C22 | 121.5° | 120.8° |
| C15 | C19 | C20 | 118.1° | 120.1° |
| C15 | C19 | H191 | 120.9° | 119.9° |
| C14 | C22 | C21 | 118.1° | 119.9° |
| C14 | C22 | H221 | 121.0° | 120.1° |
| C31 | C06 | C05 | 119.6° | 120.3° |
| C06 | C31 | H311 | 119.8° | 119.6° |
| C06 | C05 | O04 | 111.4° | 109.5° |
| C06 | C05 | H051 | 109.0° | 109.5° |
| C06 | C05 | H052 | 109.0° | 109.5° |
| C19 | C20 | C21 | 120.9° | 120.4° |
| C20 | C19 | H191 | 120.9° | 119.9° |
| C19 | C20 | H201 | 119.5° | 119.8° |
| C05 | O04 | P02 | 115.0° | 123.0° |
| O04 | C05 | H051 | 109.0° | 109.5° |
| O04 | C05 | H052 | 109.0° | 109.5° |
| O04 | P02 | O03 | 110.4° | 109.4° |
| O04 | P02 | O01 | 107.0° | 109.5° |
| O04 | P02 | O32 | 108.0° | 109.5° |
| O03 | P02 | O01 | 111.4° | 109.5° |
| O03 | P02 | O32 | 111.8° | 109.4° |
| C22 | C21 | C20 | 120.5° | 119.8° |
| C22 | C21 | H211 | 119.8° | 120.1° |
| C21 | C22 | H221 | 121.0° | 120.0° |
| O01 | P02 | O32 | 108.0° | 109.5° |
| P02 | O01 | H4 | 109.5° | 114.0° |
| P02 | O32 | H7 | 109.5° | 114.1° |
| C21 | C20 | H201 | 119.6° | 119.8° |
| C20 | C21 | H211 | 119.8° | 120.1° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | O25 | C10 | 175.2° | 180.0° |
| O24 | C23 | C10 | N09 | 104.5° | 37.2° |
| O24 | C23 | C10 | C11 | 131.6° | 142.9° |
| O24 | C23 | O25 | H5 | 0.0° | 0.0° |
| O18 | C17 | N16 | C12 | 179.6° | 179.9° |
| O18 | C17 | N16 | C15 | 179.9° | 180.0° |
| O18 | C17 | C12 | C11 | 61.4° | 61.3° |
| O18 | C17 | C12 | O13 | 57.4° | 61.3° |
| O18 | C17 | C12 | C14 | 179.8° | 180.0° |
| O18 | C17 | N16 | H161 | 0.2° | 0.1° |
| O25 | C23 | C10 | N09 | 79.9° | 142.9° |
| O25 | C23 | C10 | C11 | 43.9° | 37.1° |
| C23 | C10 | N09 | C11 | 112.7° | 179.9° |
| C23 | C10 | N09 | C08 | 118.8° | 19.3° |
| C23 | C10 | C11 | C12 | 136.7° | 83.6° |
| C23 | C10 | C11 | H111 | 104.5° | 36.3° |
| C23 | C10 | C11 | H112 | 17.9° | 156.3° |
| C23 | C10 | N09 | H091 | 61.2° | 160.7° |
| C10 | C23 | O25 | H5 | 175.2° | 180.0° |
| O27 | C26 | C28 | C29 | 0.1° | 0.1° |
| O27 | C26 | C28 | C07 | 179.4° | 179.9° |
| O27 | C26 | C28 | N30 | 179.7° | 180.0° |
| O27 | C26 | C07 | C08 | 9.9° | 0.1° |
| O27 | C26 | C07 | C06 | 179.6° | 180.0° |
| C29 | C28 | C26 | N30 | 179.6° | 180.0° |
| C29 | C28 | C26 | C07 | 179.3° | 180.0° |
| C29 | C28 | N30 | C31 | 179.9° | 180.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C29 | C28 | N30 | H301 | 0.1° | 0.1° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| N09 | C10 | C11 | C12 | 116.6° | 96.4° |
| C10 | N09 | C08 | C07 | 156.9° | 173.6° |
| C10 | N09 | C08 | H081 | 23.1° | 6.3° |
| N09 | C10 | C11 | H111 | 2.2° | 143.6° |
| N09 | C10 | C11 | H112 | 124.6° | 23.6° |
| C11 | C10 | N09 | C08 | 6.0° | 160.6° |
| C10 | C11 | C12 | C17 | 70.4° | 68.6° |
| C10 | C11 | C12 | H111 | 118.8° | 119.9° |
| C10 | C11 | C12 | H112 | 118.8° | 120.1° |
| C10 | C11 | C12 | O13 | 54.8° | 54.0° |
| C10 | C11 | C12 | C14 | 177.0° | 176.7° |
| C10 | C11 | H111 | H112 | 123.5° | 120.0° |
| C11 | C10 | N09 | H091 | 173.9° | 19.4° |
| N09 | C08 | C07 | C26 | 37.8° | 6.6° |
| N09 | C08 | C07 | H081 | 180.0° | 179.9° |
| N09 | C08 | C07 | C06 | 152.1° | 173.4° |
| C17 | N16 | C15 | H161 | 180.0° | 179.9° |
| N16 | C17 | C12 | C11 | 118.2° | 118.6° |
| N16 | C17 | C12 | O13 | 123.0° | 118.8° |
| N16 | C17 | C12 | C14 | 0.2° | 0.1° |
| C17 | N16 | C15 | C14 | 0.2° | 0.0° |
| C17 | N16 | C15 | C19 | 180.0° | 179.9° |
| C12 | C17 | N16 | C15 | 0.2° | 0.1° |
| C17 | C12 | C11 | O13 | 125.3° | 122.6° |
| C17 | C12 | C11 | C14 | 112.6° | 114.7° |
| C17 | C12 | O13 | C14 | 116.3° | 114.8° |
| C17 | C12 | C14 | C15 | 0.1° | 0.1° |
| C17 | C12 | C14 | C22 | 179.5° | 180.0° |
| C17 | C12 | C11 | H111 | 170.8° | 171.5° |
| C17 | C12 | C11 | H112 | 48.4° | 51.5° |
| C12 | C17 | N16 | H161 | 179.8° | 180.0° |
| C17 | C12 | O13 | H131 | 180.0° | 57.4° |
| C28 | C26 | C07 | C08 | 170.7° | 179.9° |
| C28 | C26 | C07 | C06 | 1.0° | 0.0° |
| C26 | C28 | N30 | C31 | 0.5° | 0.0° |
| C26 | C28 | C29 | H292 | 90.2° | 90.0° |
| C26 | C28 | C29 | H293 | 149.8° | 150.0° |
| C26 | C28 | C29 | H291 | 29.8° | 30.0° |
| C26 | C28 | N30 | H301 | 179.5° | 180.0° |
| C07 | C26 | C28 | N30 | 0.3° | 0.0° |
| C26 | C07 | C08 | C06 | 170.1° | 179.9° |
| C26 | C07 | C06 | C31 | 1.0° | 0.0° |
| C26 | C07 | C06 | C05 | 179.5° | 179.7° |
| C26 | C07 | C08 | H081 | 142.2° | 173.3° |
| N16 | C15 | C14 | C12 | 0.1° | 0.1° |
| N16 | C15 | C14 | C19 | 179.8° | 179.9° |
| N16 | C15 | C14 | C22 | 179.7° | 180.0° |
| N16 | C15 | C19 | C20 | 179.7° | 179.9° |
| N16 | C15 | C19 | H191 | 0.2° | 0.0° |
| C28 | N30 | C31 | H301 | 180.0° | 179.9° |
| C28 | N30 | C31 | C06 | 0.6° | 0.0° |
| N30 | C28 | C29 | H292 | 90.2° | 90.0° |
| N30 | C28 | C29 | H293 | 29.8° | 30.0° |
| N30 | C28 | C29 | H291 | 149.8° | 150.0° |
| C28 | N30 | C31 | H311 | 179.4° | 179.7° |
| C11 | C12 | O13 | C14 | 120.7° | 122.6° |
| C11 | C12 | C14 | C15 | 118.9° | 118.6° |
| C11 | C12 | C14 | C22 | 61.5° | 61.3° |
| C12 | C11 | H111 | H112 | 123.5° | 120.0° |
| C11 | C12 | O13 | H131 | 57.1° | 180.0° |
| O13 | C12 | C14 | C15 | 124.4° | 118.8° |
| O13 | C12 | C14 | C22 | 55.3° | 61.3° |
| O13 | C12 | C11 | H111 | 64.0° | 65.9° |
| O13 | C12 | C11 | H112 | 173.6° | 174.1° |
| C12 | C14 | C15 | C22 | 179.7° | 179.9° |
| C12 | C14 | C15 | C19 | 179.8° | 180.0° |
| C12 | C14 | C22 | C21 | 179.7° | 180.0° |
| C14 | C12 | C11 | H111 | 58.2° | 56.7° |
| C14 | C12 | C11 | H112 | 64.2° | 63.3° |
| C12 | C14 | C22 | H221 | 0.3° | 0.1° |
| C14 | C12 | O13 | H131 | 63.7° | 57.4° |
| C08 | C07 | C06 | C31 | 171.9° | 180.0° |
| C08 | C07 | C06 | C05 | 8.5° | 0.2° |
| C07 | C08 | N09 | H091 | 23.1° | 6.5° |
| C07 | C06 | C31 | N30 | 0.2° | 0.0° |
| C07 | C06 | C31 | C05 | 179.6° | 179.7° |
| C07 | C06 | C05 | O04 | 59.5° | 179.7° |
| C07 | C06 | C05 | H051 | 179.8° | 59.7° |
| C07 | C06 | C05 | H052 | 60.8° | 60.3° |
| C06 | C07 | C08 | H081 | 27.9° | 6.8° |
| C07 | C06 | C31 | H311 | 179.8° | 179.7° |
| N30 | C31 | C06 | H311 | 180.0° | 179.7° |
| N30 | C31 | C06 | C05 | 179.8° | 179.7° |
| C14 | C15 | C19 | C20 | 0.0° | 0.0° |
| C15 | C14 | C22 | C21 | 0.7° | 0.1° |
| C14 | C15 | C19 | H191 | 180.0° | 180.0° |
| C15 | C14 | C22 | H221 | 179.4° | 180.0° |
| C14 | C15 | N16 | H161 | 179.8° | 179.9° |
| C19 | C15 | C14 | C22 | 0.5° | 0.1° |
| C15 | C19 | C20 | H191 | 180.0° | 180.0° |
| C15 | C19 | C20 | C21 | 0.3° | 0.0° |
| C15 | C19 | C20 | H201 | 179.7° | 179.9° |
| C19 | C15 | N16 | H161 | 0.0° | 0.0° |
| C14 | C22 | C21 | H221 | 180.0° | 179.8° |
| C14 | C22 | C21 | C20 | 0.3° | 0.1° |
| C14 | C22 | C21 | H211 | 179.6° | 180.0° |
| C31 | C06 | C05 | O04 | 120.1° | 0.0° |
| C31 | C06 | C05 | H051 | 0.2° | 120.0° |
| C31 | C06 | C05 | H052 | 119.6° | 120.0° |
| C06 | C31 | N30 | H301 | 179.4° | 180.0° |
| C06 | C05 | O04 | H051 | 120.3° | 120.0° |
| C06 | C05 | O04 | H052 | 120.3° | 120.0° |
| C06 | C05 | O04 | P02 | 114.8° | 180.0° |
| C06 | C05 | H051 | H052 | 119.1° | 120.0° |
| C05 | C06 | C31 | H311 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C05 | O04 | P02 | O03 | 177.7° | 55.0° |
| C05 | O04 | P02 | O01 | 56.3° | 65.0° |
| C05 | O04 | P02 | O32 | 59.8° | 175.0° |
| O04 | C05 | H051 | H052 | 119.1° | 120.0° |
| O04 | P02 | O03 | O01 | 118.7° | 120.0° |
| O04 | P02 | O03 | O32 | 120.3° | 120.0° |
| O04 | P02 | O01 | O32 | 116.0° | 120.1° |
| P02 | O04 | C05 | H051 | 5.5° | 60.0° |
| P02 | O04 | C05 | H052 | 124.9° | 60.0° |
| O04 | P02 | O01 | H4 | 120.7° | 60.0° |
| O04 | P02 | O32 | H7 | 121.6° | 180.0° |
| O03 | P02 | O01 | O32 | 123.2° | 119.9° |
| O03 | P02 | O01 | H4 | 0.0° | 180.0° |
| O03 | P02 | O32 | H7 | 0.0° | 60.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| O01 | P02 | O32 | H7 | 123.0° | 60.0° |
| O32 | P02 | O01 | H4 | 123.2° | 60.0° |
| C21 | C20 | C19 | H191 | 179.7° | 180.0° |
| C20 | C21 | C22 | H221 | 179.7° | 179.9° |
| H081 | C08 | N09 | H091 | 156.9° | 173.7° |
| H191 | C19 | C20 | H201 | 0.3° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.1° |
| H211 | C21 | C22 | H221 | 0.3° | 0.1° |
| H292 | C29 | H293 | H291 | 120.0° | 120.0° |
| H311 | C31 | N30 | H301 | 0.6° | 0.3° |
