922
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C37 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
C37 | C38 | sing | 1.38Å | 1.42Å | Aromatic |
C37 | H37 | sing | 1.08Å | 1.08Å | |
C38 | C39 | doub | 1.38Å | 1.42Å | Aromatic |
C38 | H38 | sing | 1.08Å | 1.08Å | |
C39 | C40 | sing | 1.38Å | 1.42Å | Aromatic |
C39 | H39 | sing | 1.08Å | 1.08Å | |
C40 | C41 | doub | 1.38Å | 1.42Å | Aromatic |
C40 | H40 | sing | 1.08Å | 1.08Å | |
C41 | C36 | sing | 1.38Å | 1.43Å | Aromatic |
C41 | H41 | sing | 1.08Å | 1.08Å | |
C36 | C33 | sing | 1.51Å | 1.41Å | |
C33 | O32 | sing | 1.45Å | 1.45Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
C33 | H332 | sing | 1.09Å | 1.10Å | |
O32 | C30 | sing | 1.35Å | 1.37Å | |
C30 | N29 | sing | 1.35Å | 1.33Å | |
C30 | O31 | doub | 1.21Å | 1.25Å | |
N29 | C25 | sing | 1.47Å | 1.47Å | |
N29 | HN29 | sing | 0.97Å | 1.00Å | |
C25 | C26 | sing | 1.53Å | 1.55Å | |
C25 | P24 | sing | 1.82Å | 1.84Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
C26 | C28 | sing | 1.53Å | 1.54Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
P24 | O34 | doub | 1.48Å | 1.48Å | |
P24 | O23 | sing | 1.61Å | 1.60Å | |
P24 | O35 | sing | 1.61Å | 1.48Å | |
O35 | HO35 | sing | 0.97Å | 0.95Å | |
O23 | C1 | sing | 1.43Å | 1.43Å | |
C1 | C3 | sing | 1.51Å | 1.55Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | O14 | doub | 1.21Å | 1.25Å | |
C2 | O13 | sing | 1.34Å | 1.25Å | |
O13 | HO13 | sing | 0.97Å | 0.95Å | |
C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | N9 | sing | 1.40Å | 1.36Å | |
N9 | C10 | sing | 1.38Å | 1.36Å | |
N9 | HN9 | sing | 0.97Å | 1.00Å | |
C10 | N11 | sing | 1.37Å | 1.33Å | |
C10 | N12 | doub | 1.30Å | 1.34Å | |
N12 | HN12 | sing | 0.97Å | 1.00Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
N11 | H112 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C36 | C37 | C38 | 120.0° | 120.0° |
C36 | C37 | H37 | 120.0° | 120.0° |
C37 | C36 | C41 | 119.5° | 120.0° |
C37 | C36 | C33 | 120.5° | 120.0° |
C38 | C37 | H37 | 120.0° | 120.0° |
C37 | C38 | C39 | 120.2° | 120.0° |
C37 | C38 | H38 | 119.9° | 120.0° |
C39 | C38 | H38 | 119.9° | 120.0° |
C38 | C39 | C40 | 120.0° | 120.0° |
C38 | C39 | H39 | 120.0° | 119.9° |
C40 | C39 | H39 | 120.0° | 120.1° |
C39 | C40 | C41 | 119.9° | 120.1° |
C39 | C40 | H40 | 120.1° | 120.0° |
C41 | C40 | H40 | 120.0° | 120.0° |
C40 | C41 | C36 | 120.4° | 120.0° |
C40 | C41 | H41 | 119.8° | 120.0° |
C36 | C41 | H41 | 119.8° | 120.0° |
C41 | C36 | C33 | 119.9° | 120.0° |
C36 | C33 | O32 | 117.4° | 109.4° |
C36 | C33 | H331 | 107.0° | 109.5° |
C36 | C33 | H332 | 105.1° | 109.5° |
O32 | C33 | H331 | 106.9° | 109.4° |
O32 | C33 | H332 | 105.1° | 109.5° |
C33 | O32 | C30 | 118.1° | 117.0° |
H331 | C33 | H332 | 115.9° | 109.5° |
O32 | C30 | N29 | 114.5° | 119.9° |
O32 | C30 | O31 | 121.9° | 120.0° |
N29 | C30 | O31 | 123.4° | 120.0° |
C30 | N29 | C25 | 123.7° | 119.9° |
C30 | N29 | HN29 | 118.2° | 120.0° |
C25 | N29 | HN29 | 118.2° | 120.0° |
N29 | C25 | C26 | 110.1° | 109.4° |
N29 | C25 | P24 | 109.4° | 109.5° |
N29 | C25 | H25 | 111.0° | 109.5° |
C26 | C25 | P24 | 114.5° | 109.5° |
C26 | C25 | H25 | 105.5° | 109.5° |
C25 | C26 | C27 | 112.9° | 109.5° |
C25 | C26 | C28 | 109.6° | 109.5° |
C25 | C26 | H26 | 107.3° | 109.5° |
P24 | C25 | H25 | 106.3° | 109.5° |
C25 | P24 | O34 | 109.1° | 109.5° |
C25 | P24 | O23 | 106.6° | 109.5° |
C25 | P24 | O35 | 105.5° | 109.4° |
C27 | C26 | C28 | 110.2° | 109.5° |
C27 | C26 | H26 | 106.6° | 109.5° |
C26 | C27 | H271 | 109.5° | 109.5° |
C26 | C27 | H272 | 109.5° | 109.5° |
C26 | C27 | H273 | 109.4° | 109.5° |
C28 | C26 | H26 | 110.1° | 109.4° |
C26 | C28 | H281 | 109.5° | 109.4° |
C26 | C28 | H282 | 109.5° | 109.5° |
C26 | C28 | H283 | 109.5° | 109.5° |
H281 | C28 | H282 | 109.5° | 109.5° |
H281 | C28 | H283 | 109.4° | 109.5° |
H282 | C28 | H283 | 109.5° | 109.5° |
H271 | C27 | H272 | 109.5° | 109.5° |
H271 | C27 | H273 | 109.5° | 109.4° |
H272 | C27 | H273 | 109.5° | 109.5° |
O34 | P24 | O23 | 108.8° | 109.5° |
O34 | P24 | O35 | 118.1° | 109.5° |
O23 | P24 | O35 | 108.3° | 109.5° |
P24 | O23 | C1 | 117.0° | 123.0° |
P24 | O35 | HO35 | 109.5° | 114.0° |
O23 | C1 | C3 | 112.4° | 109.4° |
O23 | C1 | C2 | 110.3° | 109.5° |
O23 | C1 | H1 | 107.5° | 109.4° |
C3 | C1 | C2 | 111.3° | 109.5° |
C3 | C1 | H1 | 106.5° | 109.5° |
C1 | C3 | C4 | 121.7° | 120.0° |
C1 | C3 | C8 | 118.8° | 120.0° |
C2 | C1 | H1 | 108.7° | 109.5° |
C1 | C2 | O14 | 116.3° | 120.0° |
C1 | C2 | O13 | 117.4° | 120.0° |
O14 | C2 | O13 | 126.2° | 120.0° |
C2 | O13 | HO13 | 109.5° | 116.9° |
C4 | C3 | C8 | 119.4° | 120.1° |
C3 | C4 | C5 | 119.8° | 120.2° |
C3 | C4 | H4 | 120.1° | 119.9° |
C3 | C8 | C7 | 121.4° | 119.9° |
C3 | C8 | H8 | 119.3° | 120.0° |
C7 | C8 | H8 | 119.3° | 120.1° |
C8 | C7 | C6 | 119.3° | 119.8° |
C8 | C7 | N9 | 120.1° | 120.1° |
C5 | C4 | H4 | 120.1° | 119.9° |
C4 | C5 | C6 | 120.2° | 120.1° |
C4 | C5 | H5 | 119.9° | 120.0° |
C6 | C5 | H5 | 119.9° | 120.0° |
C5 | C6 | C7 | 119.9° | 119.9° |
C5 | C6 | H6 | 120.0° | 120.1° |
C7 | C6 | H6 | 120.1° | 120.0° |
C6 | C7 | N9 | 120.5° | 120.1° |
C7 | N9 | C10 | 123.3° | 120.0° |
C7 | N9 | HN9 | 118.3° | 120.0° |
C10 | N9 | HN9 | 118.4° | 120.0° |
N9 | C10 | N11 | 119.6° | 120.0° |
N9 | C10 | N12 | 121.4° | 120.0° |
N11 | C10 | N12 | 118.9° | 120.0° |
C10 | N11 | H111 | 110.1° | 120.0° |
C10 | N11 | H112 | 124.9° | 120.0° |
C10 | N12 | HN12 | 110.1° | 120.0° |
H111 | N11 | H112 | 125.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C36 | C37 | C38 | H37 | 180.0° | 179.7° |
C36 | C37 | C38 | C39 | 0.1° | 0.0° |
C36 | C37 | C38 | H38 | 179.9° | 180.0° |
C37 | C36 | C41 | C40 | 0.4° | 0.2° |
C37 | C36 | C41 | C33 | 177.6° | 179.8° |
C37 | C36 | C41 | H41 | 179.7° | 180.0° |
C37 | C36 | C33 | O32 | 150.2° | 90.0° |
C37 | C36 | C33 | H331 | 89.9° | 150.0° |
C37 | C36 | C33 | H332 | 33.8° | 30.0° |
C37 | C38 | C39 | H38 | 180.0° | 180.0° |
C37 | C38 | C39 | C40 | 0.1° | 0.0° |
C37 | C38 | C39 | H39 | 179.9° | 179.9° |
C38 | C37 | C36 | C41 | 0.3° | 0.1° |
C38 | C37 | C36 | C33 | 177.2° | 179.9° |
H37 | C37 | C38 | C39 | 179.9° | 179.7° |
H37 | C37 | C38 | H38 | 0.1° | 0.3° |
H37 | C37 | C36 | C41 | 179.6° | 179.6° |
H37 | C37 | C36 | C33 | 2.8° | 0.2° |
C38 | C39 | C40 | H39 | 180.0° | 180.0° |
C38 | C39 | C40 | C41 | 0.0° | 0.0° |
C38 | C39 | C40 | H40 | 180.0° | 180.0° |
H38 | C38 | C39 | C40 | 179.9° | 180.0° |
H38 | C38 | C39 | H39 | 0.1° | 0.1° |
C39 | C40 | C41 | H40 | 180.0° | 180.0° |
C39 | C40 | C41 | C36 | 0.2° | 0.1° |
C39 | C40 | C41 | H41 | 179.8° | 179.9° |
H39 | C39 | C40 | C41 | 180.0° | 180.0° |
H39 | C39 | C40 | H40 | 0.1° | 0.0° |
C40 | C41 | C36 | H41 | 180.0° | 179.8° |
C40 | C41 | C36 | C33 | 177.2° | 180.0° |
H40 | C40 | C41 | C36 | 179.8° | 179.9° |
H40 | C40 | C41 | H41 | 0.2° | 0.1° |
C41 | C36 | C33 | O32 | 27.4° | 90.1° |
C41 | C36 | C33 | H331 | 92.6° | 29.8° |
C41 | C36 | C33 | H332 | 143.7° | 149.9° |
H41 | C41 | C36 | C33 | 2.8° | 0.2° |
C36 | C33 | O32 | H331 | 120.0° | 120.0° |
C36 | C33 | O32 | H332 | 116.3° | 120.0° |
C36 | C33 | H331 | H332 | 116.8° | 120.0° |
C36 | C33 | O32 | C30 | 151.1° | 180.0° |
O32 | C33 | H331 | H332 | 116.7° | 120.0° |
C33 | O32 | C30 | N29 | 172.0° | 180.0° |
C33 | O32 | C30 | O31 | 13.1° | 0.0° |
H331 | C33 | O32 | C30 | 31.1° | 60.0° |
H332 | C33 | O32 | C30 | 92.6° | 60.0° |
O32 | C30 | N29 | O31 | 174.9° | 180.0° |
O32 | C30 | N29 | C25 | 179.1° | 180.0° |
O32 | C30 | N29 | HN29 | 0.8° | 0.0° |
C30 | N29 | C25 | HN29 | 180.0° | 180.0° |
C30 | N29 | C25 | C26 | 131.2° | 135.0° |
C30 | N29 | C25 | P24 | 102.1° | 105.0° |
C30 | N29 | C25 | H25 | 14.8° | 15.0° |
O31 | C30 | N29 | C25 | 6.0° | 0.0° |
O31 | C30 | N29 | HN29 | 174.0° | 180.0° |
N29 | C25 | C26 | P24 | 123.8° | 120.0° |
N29 | C25 | C26 | H25 | 119.8° | 120.0° |
N29 | C25 | P24 | H25 | 119.9° | 120.0° |
N29 | C25 | C26 | C27 | 53.2° | 56.0° |
N29 | C25 | C26 | C28 | 70.0° | 176.0° |
N29 | C25 | C26 | H26 | 170.4° | 64.0° |
N29 | C25 | P24 | O34 | 173.3° | 55.5° |
N29 | C25 | P24 | O23 | 56.0° | 175.5° |
N29 | C25 | P24 | O35 | 59.0° | 64.5° |
HN29 | N29 | C25 | C26 | 48.8° | 44.9° |
HN29 | N29 | C25 | P24 | 77.9° | 75.0° |
HN29 | N29 | C25 | H25 | 165.2° | 164.9° |
C26 | C25 | P24 | H25 | 116.0° | 120.0° |
C25 | C26 | C27 | C28 | 122.9° | 120.0° |
C25 | C26 | C27 | H26 | 117.6° | 120.1° |
C25 | C26 | C28 | H26 | 117.8° | 120.0° |
C25 | C26 | C28 | H281 | 4.3° | 49.7° |
C25 | C26 | C28 | H282 | 124.3° | 169.7° |
C25 | C26 | C28 | H283 | 115.7° | 70.3° |
C25 | C26 | C27 | H271 | 128.8° | 65.1° |
C25 | C26 | C27 | H272 | 111.2° | 174.9° |
C25 | C26 | C27 | H273 | 8.8° | 54.9° |
C26 | C25 | P24 | O34 | 49.2° | 175.4° |
C26 | C25 | P24 | O23 | 68.1° | 64.5° |
C26 | C25 | P24 | O35 | 176.9° | 55.5° |
P24 | C25 | C26 | C27 | 70.5° | 176.0° |
P24 | C25 | C26 | C28 | 166.2° | 64.0° |
P24 | C25 | C26 | H26 | 46.7° | 56.0° |
C25 | P24 | O34 | O23 | 115.8° | 120.0° |
C25 | P24 | O34 | O35 | 120.3° | 120.0° |
C25 | P24 | O23 | O35 | 113.1° | 120.0° |
C25 | P24 | O35 | HO35 | 178.0° | 55.1° |
C25 | P24 | O23 | C1 | 169.0° | 175.0° |
H25 | C25 | C26 | C27 | 173.0° | 64.0° |
H25 | C25 | C26 | C28 | 49.8° | 56.0° |
H25 | C25 | C26 | H26 | 69.8° | 176.0° |
H25 | C25 | P24 | O34 | 66.9° | 64.5° |
H25 | C25 | P24 | O23 | 175.9° | 55.5° |
H25 | C25 | P24 | O35 | 60.9° | 175.5° |
C27 | C26 | C28 | H26 | 117.4° | 120.0° |
C27 | C26 | C28 | H281 | 120.5° | 70.3° |
C27 | C26 | C28 | H282 | 0.5° | 49.7° |
C27 | C26 | C28 | H283 | 119.5° | 169.7° |
C26 | C27 | H271 | H272 | 120.0° | 120.1° |
C26 | C27 | H271 | H273 | 120.0° | 120.0° |
C26 | C27 | H272 | H273 | 120.0° | 120.0° |
C26 | C28 | H281 | H282 | 120.0° | 120.0° |
C26 | C28 | H281 | H283 | 120.0° | 120.0° |
C26 | C28 | H282 | H283 | 120.0° | 120.0° |
C28 | C26 | C27 | H271 | 108.3° | 174.9° |
C28 | C26 | C27 | H272 | 11.7° | 54.9° |
C28 | C26 | C27 | H273 | 131.7° | 65.2° |
H26 | C26 | C28 | H281 | 122.1° | 169.8° |
H26 | C26 | C28 | H282 | 117.9° | 70.3° |
H26 | C26 | C28 | H283 | 2.1° | 49.8° |
H26 | C26 | C27 | H271 | 11.1° | 55.0° |
H26 | C26 | C27 | H272 | 131.1° | 65.1° |
H26 | C26 | C27 | H273 | 108.9° | 174.9° |
H281 | C28 | H282 | H283 | 120.0° | 120.0° |
H271 | C27 | H272 | H273 | 120.0° | 119.9° |
O34 | P24 | O23 | O35 | 129.5° | 120.0° |
O34 | P24 | O35 | HO35 | 55.9° | 175.1° |
O34 | P24 | O23 | C1 | 73.5° | 55.0° |
O23 | P24 | O35 | HO35 | 68.2° | 64.8° |
P24 | O23 | C1 | C3 | 152.6° | 120.0° |
P24 | O23 | C1 | C2 | 82.5° | 120.0° |
P24 | O23 | C1 | H1 | 35.8° | 0.0° |
O35 | P24 | O23 | C1 | 56.0° | 65.0° |
O23 | C1 | C3 | C2 | 124.3° | 120.0° |
O23 | C1 | C3 | H1 | 117.4° | 119.9° |
O23 | C1 | C2 | H1 | 117.6° | 120.0° |
O23 | C1 | C2 | O14 | 139.6° | 0.1° |
O23 | C1 | C2 | O13 | 38.5° | 180.0° |
O23 | C1 | C3 | C4 | 14.2° | 40.0° |
O23 | C1 | C3 | C8 | 168.3° | 139.7° |
C3 | C1 | C2 | H1 | 116.9° | 120.1° |
C3 | C1 | C2 | O14 | 94.9° | 120.0° |
C3 | C1 | C2 | O13 | 86.9° | 60.1° |
C1 | C3 | C4 | C8 | 177.5° | 179.7° |
C1 | C3 | C8 | C7 | 177.7° | 180.0° |
C1 | C3 | C8 | H8 | 2.3° | 0.0° |
C1 | C3 | C4 | C5 | 177.5° | 180.0° |
C1 | C3 | C4 | H4 | 2.6° | 0.0° |
C1 | C2 | O14 | O13 | 178.0° | 179.9° |
C1 | C2 | O13 | HO13 | 178.0° | 180.0° |
C2 | C1 | C3 | C4 | 138.5° | 79.9° |
C2 | C1 | C3 | C8 | 44.0° | 100.3° |
H1 | C1 | C2 | O14 | 22.0° | 119.9° |
H1 | C1 | C2 | O13 | 156.1° | 60.0° |
H1 | C1 | C3 | C4 | 103.2° | 160.0° |
H1 | C1 | C3 | C8 | 74.3° | 19.8° |
O14 | C2 | O13 | HO13 | 0.0° | 0.1° |
C4 | C3 | C8 | C7 | 0.2° | 0.2° |
C4 | C3 | C8 | H8 | 179.8° | 179.8° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C3 | C8 | C7 | H8 | 180.0° | 180.0° |
C8 | C3 | C4 | C5 | 0.0° | 0.2° |
C8 | C3 | C4 | H4 | 180.0° | 179.7° |
C3 | C8 | C7 | C6 | 0.2° | 0.0° |
C3 | C8 | C7 | N9 | 179.7° | 179.9° |
C8 | C7 | C6 | C5 | 0.1° | 0.2° |
C8 | C7 | C6 | N9 | 179.5° | 179.9° |
C8 | C7 | C6 | H6 | 179.9° | 180.0° |
C8 | C7 | N9 | C10 | 49.9° | 139.2° |
C8 | C7 | N9 | HN9 | 130.1° | 40.8° |
H8 | C8 | C7 | C6 | 179.7° | 180.0° |
H8 | C8 | C7 | N9 | 0.2° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.1° | 0.3° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
H4 | C4 | C5 | C6 | 179.8° | 179.9° |
H4 | C4 | C5 | H5 | 0.1° | 0.1° |
C5 | C6 | C7 | H6 | 180.0° | 179.7° |
C5 | C6 | C7 | N9 | 179.6° | 179.8° |
H5 | C5 | C6 | C7 | 179.9° | 179.7° |
H5 | C5 | C6 | H6 | 0.0° | 0.0° |
C6 | C7 | N9 | C10 | 130.6° | 40.8° |
C6 | C7 | N9 | HN9 | 49.4° | 139.2° |
H6 | C6 | C7 | N9 | 0.4° | 0.1° |
C7 | N9 | C10 | HN9 | 180.0° | 180.0° |
C7 | N9 | C10 | N11 | 163.0° | 6.2° |
C7 | N9 | C10 | N12 | 18.6° | 173.8° |
N9 | C10 | N11 | N12 | 178.5° | 180.0° |
N9 | C10 | N12 | HN12 | 0.8° | 5.0° |
N9 | C10 | N11 | H111 | 180.0° | 0.1° |
N9 | C10 | N11 | H112 | 0.0° | 180.0° |
HN9 | N9 | C10 | N11 | 17.0° | 173.8° |
HN9 | N9 | C10 | N12 | 161.4° | 6.2° |
N11 | C10 | N12 | HN12 | 179.3° | 175.0° |
C10 | N11 | H111 | H112 | 179.9° | 179.9° |
N12 | C10 | N11 | H111 | 1.5° | 180.0° |
N12 | C10 | N11 | H112 | 178.5° | 0.1° |