Y3D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C23 | doub | 1.21Å | 1.25Å | |
O24 | C23 | sing | 1.34Å | 1.26Å | |
C23 | C19 | sing | 1.51Å | 1.52Å | |
C19 | C20 | sing | 1.55Å | 1.54Å | |
C19 | C18 | sing | 1.55Å | 1.52Å | |
C20 | C21 | sing | 1.52Å | 1.54Å | |
O12 | P11 | doub | 1.48Å | 1.47Å | |
C18 | C17 | sing | 1.54Å | 1.51Å | |
O13 | P11 | sing | 1.61Å | 1.63Å | |
P11 | O14 | sing | 1.61Å | 1.47Å | |
P11 | O10 | sing | 1.61Å | 1.65Å | |
C21 | C17 | sing | 1.51Å | 1.52Å | |
C21 | O22 | doub | 1.21Å | 1.19Å | |
C17 | N16 | sing | 1.46Å | 1.26Å | |
O10 | C09 | sing | 1.43Å | 1.40Å | |
C09 | C04 | sing | 1.51Å | 1.53Å | |
N16 | C15 | doub | 1.29Å | 1.46Å | |
C15 | C05 | sing | 1.48Å | 1.33Å | |
C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | O08 | sing | 1.36Å | 1.40Å | |
C06 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | N02 | doub | 1.32Å | 1.33Å | Aromatic |
N02 | C01 | sing | 1.32Å | 1.33Å | Aromatic |
C01 | C07 | sing | 1.51Å | 1.53Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.08Å | 1.08Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
O08 | H14 | sing | 0.97Å | 0.95Å | |
O13 | H15 | sing | 0.97Å | 0.95Å | |
O14 | H16 | sing | 0.97Å | 0.95Å | |
O24 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C23 | O24 | 120.8° | 120.0° |
O25 | C23 | C19 | 120.0° | 120.0° |
O24 | C23 | C19 | 119.2° | 120.0° |
C23 | O24 | H17 | 109.5° | 117.1° |
C23 | C19 | C20 | 123.7° | 110.8° |
C23 | C19 | C18 | 122.6° | 110.8° |
C23 | C19 | H5 | 98.1° | 110.9° |
C20 | C19 | C18 | 107.7° | 102.3° |
C19 | C20 | C21 | 106.0° | 104.4° |
C20 | C19 | H5 | 98.0° | 110.9° |
C19 | C20 | H6 | 110.3° | 110.4° |
C19 | C20 | H7 | 110.4° | 110.5° |
C19 | C18 | C17 | 108.6° | 103.7° |
C19 | C18 | H3 | 109.7° | 110.6° |
C19 | C18 | H4 | 109.7° | 110.7° |
C18 | C19 | H5 | 98.1° | 110.8° |
C20 | C21 | C17 | 108.5° | 107.3° |
C20 | C21 | O22 | 126.0° | 126.3° |
C21 | C20 | H6 | 110.3° | 110.4° |
C21 | C20 | H7 | 110.3° | 110.5° |
O12 | P11 | O13 | 110.4° | 109.5° |
O12 | P11 | O14 | 104.7° | 109.5° |
O12 | P11 | O10 | 110.3° | 109.4° |
C18 | C17 | C21 | 107.6° | 106.9° |
C18 | C17 | N16 | 125.9° | 110.0° |
C18 | C17 | H2 | 94.7° | 109.9° |
C17 | C18 | H3 | 109.7° | 110.6° |
C17 | C18 | H4 | 109.7° | 110.6° |
O13 | P11 | O14 | 113.2° | 109.5° |
O13 | P11 | O10 | 108.6° | 109.4° |
P11 | O13 | H15 | 109.5° | 114.0° |
O14 | P11 | O10 | 109.6° | 109.5° |
P11 | O14 | H16 | 109.5° | 114.1° |
P11 | O10 | C09 | 115.9° | 123.1° |
C17 | C21 | O22 | 125.5° | 126.4° |
C21 | C17 | N16 | 124.2° | 110.1° |
C21 | C17 | H2 | 94.7° | 110.0° |
C17 | N16 | C15 | 122.2° | 120.1° |
N16 | C17 | H2 | 95.6° | 110.0° |
O10 | C09 | C04 | 111.7° | 109.5° |
O10 | C09 | H12 | 108.9° | 109.5° |
O10 | C09 | H13 | 108.9° | 109.5° |
C09 | C04 | C05 | 119.8° | 120.5° |
C09 | C04 | C03 | 120.4° | 120.4° |
C04 | C09 | H12 | 108.9° | 109.5° |
C04 | C09 | H13 | 108.9° | 109.5° |
N16 | C15 | C05 | 118.0° | 120.0° |
N16 | C15 | H1 | 121.0° | 120.0° |
C15 | C05 | C04 | 120.1° | 121.0° |
C15 | C05 | C06 | 120.7° | 121.0° |
C05 | C15 | H1 | 121.0° | 120.0° |
C04 | C05 | C06 | 119.2° | 118.0° |
C05 | C04 | C03 | 119.8° | 119.1° |
C05 | C06 | O08 | 121.6° | 120.5° |
C05 | C06 | C01 | 118.2° | 118.9° |
C04 | C03 | N02 | 120.1° | 121.0° |
C04 | C03 | H8 | 119.9° | 119.4° |
O08 | C06 | C01 | 120.2° | 120.6° |
C06 | O08 | H14 | 109.5° | 114.0° |
C06 | C01 | N02 | 121.7° | 120.8° |
C06 | C01 | C07 | 118.9° | 119.6° |
C03 | N02 | C01 | 120.9° | 122.2° |
N02 | C03 | H8 | 119.9° | 119.6° |
N02 | C01 | C07 | 119.4° | 119.6° |
C01 | C07 | H9 | 109.5° | 109.5° |
C01 | C07 | H10 | 109.5° | 109.5° |
C01 | C07 | H11 | 109.5° | 109.5° |
H3 | C18 | H4 | 109.5° | 110.5° |
H6 | C20 | H7 | 109.5° | 110.5° |
H9 | C07 | H10 | 109.4° | 109.5° |
H9 | C07 | H11 | 109.5° | 109.4° |
H10 | C07 | H11 | 109.4° | 109.4° |
H12 | C09 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C23 | O24 | C19 | 179.7° | 180.0° |
O25 | C23 | C19 | C20 | 74.6° | 118.5° |
O25 | C23 | C19 | C18 | 135.8° | 5.7° |
O25 | C23 | C19 | H5 | 30.7° | 117.9° |
O25 | C23 | O24 | H17 | 0.0° | 0.0° |
O24 | C23 | C19 | C20 | 105.1° | 61.5° |
O24 | C23 | C19 | C18 | 44.5° | 174.3° |
O24 | C23 | C19 | H5 | 149.6° | 62.1° |
C23 | C19 | C20 | C18 | 153.4° | 118.2° |
C23 | C19 | C20 | H5 | 105.4° | 123.6° |
C23 | C19 | C18 | H5 | 105.1° | 123.6° |
C23 | C19 | C20 | C21 | 140.4° | 155.9° |
C23 | C19 | C18 | C17 | 142.8° | 155.3° |
C23 | C19 | C18 | H3 | 23.0° | 86.1° |
C23 | C19 | C18 | H4 | 97.3° | 36.6° |
C23 | C19 | C20 | H6 | 100.2° | 85.5° |
C23 | C19 | C20 | H7 | 20.9° | 37.0° |
C19 | C23 | O24 | H17 | 179.7° | 180.0° |
C20 | C19 | C18 | H5 | 101.1° | 118.2° |
C19 | C20 | C21 | H6 | 119.4° | 118.7° |
C19 | C20 | C21 | H7 | 119.4° | 118.8° |
C20 | C19 | C18 | C17 | 10.9° | 37.1° |
C19 | C20 | C21 | C17 | 10.5° | 23.9° |
C19 | C20 | C21 | O22 | 169.2° | 156.2° |
C20 | C19 | C18 | H3 | 130.8° | 155.7° |
C20 | C19 | C18 | H4 | 108.9° | 81.6° |
C19 | C20 | H6 | H7 | 121.7° | 122.5° |
C18 | C19 | C20 | C21 | 13.0° | 37.7° |
C19 | C18 | C17 | H3 | 119.9° | 118.6° |
C19 | C18 | C17 | H4 | 119.9° | 118.7° |
C19 | C18 | C17 | C21 | 4.3° | 23.1° |
C19 | C18 | C17 | N16 | 158.8° | 142.5° |
C19 | C18 | C17 | H2 | 100.8° | 96.3° |
C19 | C18 | H3 | H4 | 120.4° | 122.9° |
C18 | C19 | C20 | H6 | 106.4° | 156.4° |
C18 | C19 | C20 | H7 | 132.5° | 81.1° |
C20 | C21 | C17 | C18 | 3.9° | 0.5° |
C20 | C21 | C17 | O22 | 179.7° | 179.9° |
C20 | C21 | C17 | N16 | 167.4° | 119.0° |
C20 | C21 | C17 | H2 | 92.5° | 119.8° |
C21 | C20 | C19 | H5 | 114.3° | 80.5° |
C21 | C20 | H6 | H7 | 121.6° | 122.5° |
O12 | P11 | O13 | O14 | 117.0° | 120.0° |
O12 | P11 | O13 | O10 | 121.0° | 119.9° |
O12 | P11 | O14 | O10 | 118.3° | 120.0° |
O12 | P11 | O10 | C09 | 68.0° | 55.0° |
O12 | P11 | O13 | H15 | 0.0° | 180.0° |
O12 | P11 | O14 | H16 | 0.0° | 60.0° |
C18 | C17 | C21 | N16 | 163.5° | 119.4° |
C18 | C17 | C21 | H2 | 96.5° | 119.3° |
C18 | C17 | C21 | O22 | 175.7° | 179.7° |
C18 | C17 | N16 | H2 | 100.0° | 121.2° |
C18 | C17 | N16 | C15 | 12.4° | 120.6° |
C17 | C18 | H3 | H4 | 120.4° | 122.8° |
C17 | C18 | C19 | H5 | 112.1° | 81.2° |
O13 | P11 | O14 | O10 | 121.4° | 120.0° |
O13 | P11 | O10 | C09 | 53.0° | 65.0° |
O13 | P11 | O14 | H16 | 120.3° | 60.0° |
O14 | P11 | O10 | C09 | 177.2° | 175.0° |
O14 | P11 | O13 | H15 | 117.1° | 60.0° |
P11 | O10 | C09 | C04 | 159.3° | 180.0° |
P11 | O10 | C09 | H12 | 39.0° | 60.0° |
P11 | O10 | C09 | H13 | 80.4° | 60.0° |
O10 | P11 | O13 | H15 | 121.0° | 60.1° |
O10 | P11 | O14 | H16 | 118.4° | 180.0° |
C21 | C17 | N16 | H2 | 99.6° | 121.3° |
C21 | C17 | N16 | C15 | 148.0° | 121.9° |
C21 | C17 | C18 | H3 | 124.2° | 141.7° |
C21 | C17 | C18 | H4 | 115.5° | 95.6° |
C17 | C21 | C20 | H6 | 109.0° | 142.6° |
C17 | C21 | C20 | H7 | 129.9° | 94.9° |
O22 | C21 | C17 | N16 | 12.2° | 60.9° |
O22 | C21 | C17 | H2 | 87.8° | 60.4° |
O22 | C21 | C20 | H6 | 71.4° | 37.6° |
O22 | C21 | C20 | H7 | 49.7° | 85.0° |
C17 | N16 | C15 | C05 | 168.8° | 180.0° |
C17 | N16 | C15 | H1 | 11.2° | 0.2° |
N16 | C17 | C18 | H3 | 38.9° | 98.9° |
N16 | C17 | C18 | H4 | 81.4° | 23.8° |
O10 | C09 | C04 | H12 | 120.3° | 120.1° |
O10 | C09 | C04 | H13 | 120.3° | 120.0° |
O10 | C09 | C04 | C05 | 81.7° | 179.8° |
O10 | C09 | C04 | C03 | 99.0° | 0.0° |
O10 | C09 | H12 | H13 | 119.0° | 120.0° |
C09 | C04 | C05 | C15 | 0.6° | 0.3° |
C09 | C04 | C05 | C03 | 179.2° | 179.8° |
C09 | C04 | C05 | C06 | 179.0° | 180.0° |
C09 | C04 | C03 | N02 | 178.6° | 180.0° |
C09 | C04 | C03 | H8 | 1.3° | 0.1° |
C04 | C09 | H12 | H13 | 119.0° | 120.0° |
N16 | C15 | C05 | H1 | 180.0° | 179.8° |
N16 | C15 | C05 | C04 | 164.7° | 179.7° |
N16 | C15 | C05 | C06 | 14.8° | 0.0° |
C15 | N16 | C17 | H2 | 112.4° | 0.7° |
C15 | C05 | C04 | C06 | 179.6° | 179.7° |
C15 | C05 | C04 | C03 | 179.8° | 179.9° |
C15 | C05 | C06 | O08 | 0.1° | 0.3° |
C15 | C05 | C06 | C01 | 179.8° | 179.7° |
C04 | C05 | C06 | O08 | 179.6° | 180.0° |
C04 | C05 | C06 | C01 | 0.2° | 0.0° |
C05 | C04 | C03 | N02 | 0.6° | 0.3° |
C04 | C05 | C15 | H1 | 15.3° | 0.1° |
C05 | C04 | C03 | H8 | 179.4° | 179.7° |
C05 | C04 | C09 | H12 | 38.6° | 59.7° |
C05 | C04 | C09 | H13 | 157.9° | 60.2° |
C06 | C05 | C04 | C03 | 0.2° | 0.2° |
C05 | C06 | O08 | C01 | 179.8° | 180.0° |
C05 | C06 | C01 | N02 | 0.5° | 0.2° |
C05 | C06 | C01 | C07 | 179.4° | 180.0° |
C06 | C05 | C15 | H1 | 165.2° | 179.8° |
C05 | C06 | O08 | H14 | 180.0° | 90.0° |
C04 | C03 | N02 | H8 | 180.0° | 180.0° |
C04 | C03 | N02 | C01 | 0.9° | 0.0° |
C03 | C04 | C09 | H12 | 140.6° | 120.0° |
C03 | C04 | C09 | H13 | 21.3° | 120.0° |
O08 | C06 | C01 | N02 | 179.3° | 179.8° |
O08 | C06 | C01 | C07 | 0.8° | 0.0° |
C06 | C01 | N02 | C03 | 0.9° | 0.2° |
C06 | C01 | N02 | C07 | 179.9° | 179.8° |
C06 | C01 | C07 | H9 | 179.9° | 90.0° |
C06 | C01 | C07 | H10 | 59.9° | 150.0° |
C06 | C01 | C07 | H11 | 60.0° | 30.0° |
C01 | C06 | O08 | H14 | 0.1° | 89.9° |
C03 | N02 | C01 | C07 | 179.0° | 180.0° |
C01 | N02 | C03 | H8 | 179.1° | 179.9° |
N02 | C01 | C07 | H9 | 0.0° | 89.8° |
N02 | C01 | C07 | H10 | 120.0° | 30.2° |
N02 | C01 | C07 | H11 | 120.0° | 150.2° |
C01 | C07 | H9 | H10 | 120.0° | 120.1° |
C01 | C07 | H9 | H11 | 120.0° | 120.0° |
C01 | C07 | H10 | H11 | 120.0° | 120.1° |
H2 | C17 | C18 | H3 | 139.4° | 22.3° |
H2 | C17 | C18 | H4 | 19.1° | 145.1° |
H3 | C18 | C19 | H5 | 128.0° | 37.5° |
H4 | C18 | C19 | H5 | 7.8° | 160.2° |
H5 | C19 | C20 | H6 | 5.1° | 38.2° |
H5 | C19 | C20 | H7 | 126.3° | 160.7° |
H9 | C07 | H10 | H11 | 120.0° | 119.9° |