SQ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.31Å | |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
N3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
C4 | N9 | sing | 1.34Å | 1.33Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
C5 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
C6 | O6 | sing | 1.36Å | 1.39Å | |
O6 | CAK | sing | 1.43Å | 1.45Å | |
N7 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
C8 | N9 | doub | 1.31Å | 1.35Å | Aromatic |
C8 | CAM | sing | 1.48Å | 1.34Å | |
CAK | CAL | sing | 1.53Å | 1.54Å | |
CAL | CAP | sing | 1.53Å | 1.55Å | |
CAL | CAT | sing | 1.53Å | 1.60Å | |
CAM | CAU | doub | 1.39Å | 1.39Å | Aromatic |
CAM | CAX | sing | 1.40Å | 1.41Å | Aromatic |
CAO | CAU | sing | 1.38Å | 1.39Å | Aromatic |
CAO | CAV | doub | 1.38Å | 1.38Å | Aromatic |
CAP | CAQ | sing | 1.53Å | 1.52Å | |
CAQ | CAR | sing | 1.53Å | 1.61Å | |
CAR | CAS | sing | 1.53Å | 1.54Å | |
CAS | CAT | sing | 1.53Å | 1.60Å | |
CAV | CAW | sing | 1.38Å | 1.40Å | Aromatic |
CAW | CAX | doub | 1.38Å | 1.41Å | Aromatic |
CAW | SAZ | sing | 1.76Å | 1.80Å | |
CAX | CAY | sing | 1.51Å | 1.39Å | |
SAZ | OBA | doub | 1.42Å | 1.57Å | |
SAZ | NBB | sing | 1.66Å | 1.45Å | |
SAZ | OBC | doub | 1.42Å | 1.55Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N2 | HN2A | sing | 0.97Å | 1.00Å | |
N7 | HN7 | sing | 0.97Å | 1.00Å | |
CAK | HAK | sing | 1.09Å | 1.10Å | |
CAK | HAKA | sing | 1.09Å | 1.10Å | |
CAL | HAL | sing | 1.09Å | 1.10Å | |
CAO | HAO | sing | 1.08Å | 1.08Å | |
CAP | HAP | sing | 1.09Å | 1.10Å | |
CAP | HAPA | sing | 1.09Å | 1.10Å | |
CAQ | HAQ | sing | 1.09Å | 1.10Å | |
CAQ | HAQA | sing | 1.09Å | 1.10Å | |
CAR | HAR | sing | 1.09Å | 1.10Å | |
CAR | HARA | sing | 1.09Å | 1.10Å | |
CAS | HAS | sing | 1.09Å | 1.10Å | |
CAS | HASA | sing | 1.09Å | 1.10Å | |
CAT | HAT | sing | 1.09Å | 1.10Å | |
CAT | HATA | sing | 1.09Å | 1.10Å | |
CAU | HAU | sing | 1.08Å | 1.08Å | |
CAV | HAV | sing | 1.08Å | 1.08Å | |
CAY | HAY | sing | 1.09Å | 1.10Å | |
CAY | HAYA | sing | 1.09Å | 1.10Å | |
CAY | HAYB | sing | 1.09Å | 1.10Å | |
NBB | HNBB | sing | 0.97Å | 1.00Å | |
NBB | HNBA | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 119.0° | 121.1° |
N1 | C2 | N2 | 119.5° | 118.9° |
N1 | C2 | N3 | 121.1° | 122.3° |
N1 | C6 | C5 | 121.0° | 118.7° |
N1 | C6 | O6 | 121.6° | 120.7° |
N2 | C2 | N3 | 119.4° | 118.8° |
C2 | N2 | HN2 | 109.5° | 120.0° |
C2 | N2 | HN2A | 109.4° | 120.0° |
C2 | N3 | C4 | 119.4° | 120.5° |
N3 | C4 | C5 | 121.4° | 118.7° |
N3 | C4 | N9 | 129.8° | 134.2° |
C5 | C4 | N9 | 108.7° | 107.2° |
C4 | C5 | C6 | 118.0° | 118.8° |
C4 | C5 | N7 | 108.6° | 106.3° |
C4 | N9 | C8 | 106.6° | 109.9° |
C6 | C5 | N7 | 133.4° | 135.0° |
C5 | C6 | O6 | 117.3° | 120.6° |
C5 | N7 | C8 | 105.4° | 107.0° |
C5 | N7 | HN7 | 127.3° | 126.5° |
C6 | O6 | CAK | 115.1° | 117.0° |
O6 | CAK | CAL | 109.3° | 109.4° |
O6 | CAK | HAK | 109.5° | 109.6° |
O6 | CAK | HAKA | 109.5° | 109.5° |
N7 | C8 | N9 | 110.8° | 109.7° |
N7 | C8 | CAM | 129.3° | 125.2° |
C8 | N7 | HN7 | 127.3° | 126.5° |
N9 | C8 | CAM | 119.9° | 125.2° |
C8 | CAM | CAU | 117.1° | 120.2° |
C8 | CAM | CAX | 124.1° | 120.1° |
CAK | CAL | CAP | 109.5° | 109.5° |
CAK | CAL | CAT | 109.3° | 109.5° |
CAL | CAK | HAK | 109.5° | 109.4° |
CAL | CAK | HAKA | 109.5° | 109.4° |
CAK | CAL | HAL | 109.7° | 109.5° |
CAP | CAL | CAT | 109.8° | 109.4° |
CAL | CAP | CAQ | 111.7° | 109.5° |
CAP | CAL | HAL | 109.6° | 109.5° |
CAL | CAP | HAP | 108.9° | 109.5° |
CAL | CAP | HAPA | 108.9° | 109.5° |
CAL | CAT | CAS | 112.5° | 109.5° |
CAT | CAL | HAL | 109.0° | 109.5° |
CAL | CAT | HAT | 108.7° | 109.5° |
CAL | CAT | HATA | 108.7° | 109.4° |
CAU | CAM | CAX | 118.7° | 119.7° |
CAM | CAU | CAO | 122.9° | 119.9° |
CAM | CAU | HAU | 118.5° | 120.0° |
CAM | CAX | CAW | 118.4° | 119.8° |
CAM | CAX | CAY | 120.8° | 120.1° |
CAU | CAO | CAV | 118.1° | 120.1° |
CAU | CAO | HAO | 121.0° | 119.9° |
CAO | CAU | HAU | 118.6° | 120.1° |
CAO | CAV | CAW | 120.8° | 120.2° |
CAV | CAO | HAO | 120.9° | 119.9° |
CAO | CAV | HAV | 119.6° | 119.9° |
CAP | CAQ | CAR | 109.6° | 109.4° |
CAQ | CAP | HAP | 108.9° | 109.4° |
CAQ | CAP | HAPA | 108.9° | 109.5° |
CAP | CAQ | HAQ | 109.5° | 109.5° |
CAP | CAQ | HAQA | 109.4° | 109.5° |
CAQ | CAR | CAS | 112.8° | 109.5° |
CAR | CAQ | HAQ | 109.4° | 109.5° |
CAR | CAQ | HAQA | 109.4° | 109.5° |
CAQ | CAR | HAR | 108.6° | 109.4° |
CAQ | CAR | HARA | 108.6° | 109.5° |
CAR | CAS | CAT | 109.2° | 109.5° |
CAS | CAR | HAR | 108.6° | 109.5° |
CAS | CAR | HARA | 108.6° | 109.5° |
CAR | CAS | HAS | 109.5° | 109.4° |
CAR | CAS | HASA | 109.5° | 109.5° |
CAT | CAS | HAS | 109.6° | 109.5° |
CAT | CAS | HASA | 109.5° | 109.5° |
CAS | CAT | HAT | 108.7° | 109.5° |
CAS | CAT | HATA | 108.7° | 109.4° |
CAV | CAW | CAX | 121.1° | 120.2° |
CAV | CAW | SAZ | 114.1° | 119.9° |
CAW | CAV | HAV | 119.6° | 119.9° |
CAX | CAW | SAZ | 124.7° | 119.9° |
CAW | CAX | CAY | 120.8° | 120.1° |
CAW | SAZ | OBA | 106.9° | 106.4° |
CAW | SAZ | NBB | 113.9° | 107.2° |
CAW | SAZ | OBC | 109.5° | 106.4° |
CAX | CAY | HAY | 109.5° | 109.5° |
CAX | CAY | HAYA | 109.5° | 109.5° |
CAX | CAY | HAYB | 109.5° | 109.5° |
OBA | SAZ | NBB | 108.2° | 106.4° |
OBA | SAZ | OBC | 112.1° | 123.2° |
NBB | SAZ | OBC | 106.4° | 106.4° |
SAZ | NBB | HNBB | 109.5° | 120.0° |
SAZ | NBB | HNBA | 109.4° | 120.0° |
HN2 | N2 | HN2A | 109.4° | 120.0° |
HAK | CAK | HAKA | 109.5° | 109.5° |
HAP | CAP | HAPA | 109.4° | 109.5° |
HAQ | CAQ | HAQA | 109.5° | 109.5° |
HAR | CAR | HARA | 109.5° | 109.4° |
HAS | CAS | HASA | 109.5° | 109.5° |
HAT | CAT | HATA | 109.5° | 109.5° |
HAY | CAY | HAYA | 109.5° | 109.5° |
HAY | CAY | HAYB | 109.4° | 109.5° |
HAYA | CAY | HAYB | 109.5° | 109.4° |
HNBB | NBB | HNBA | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N2 | N3 | 179.2° | 180.0° |
N1 | C2 | N3 | C4 | 0.8° | 0.0° |
C2 | N1 | C6 | C5 | 2.4° | 0.0° |
C2 | N1 | C6 | O6 | 179.3° | 180.0° |
N1 | C2 | N2 | HN2 | 0.0° | 0.0° |
N1 | C2 | N2 | HN2A | 120.0° | 180.0° |
C6 | N1 | C2 | N2 | 178.4° | 180.0° |
C6 | N1 | C2 | N3 | 2.4° | 0.0° |
N1 | C6 | C5 | C4 | 0.8° | 0.0° |
N1 | C6 | C5 | O6 | 177.1° | 180.0° |
N1 | C6 | C5 | N7 | 179.5° | 180.0° |
N1 | C6 | O6 | CAK | 68.0° | 0.0° |
N2 | C2 | N3 | C4 | 180.0° | 180.0° |
C2 | N2 | HN2 | HN2A | 119.9° | 180.0° |
C2 | N3 | C4 | C5 | 0.8° | 0.0° |
C2 | N3 | C4 | N9 | 178.5° | 180.0° |
N3 | C2 | N2 | HN2 | 179.2° | 180.0° |
N3 | C2 | N2 | HN2A | 60.8° | 0.0° |
N3 | C4 | C5 | N9 | 178.1° | 180.0° |
N3 | C4 | C5 | C6 | 0.8° | 0.0° |
N3 | C4 | C5 | N7 | 179.0° | 180.0° |
N3 | C4 | N9 | C8 | 178.4° | 180.0° |
C4 | C5 | C6 | N7 | 179.7° | 180.0° |
C4 | C5 | C6 | O6 | 177.9° | 180.0° |
C4 | C5 | N7 | C8 | 0.9° | 0.0° |
C5 | C4 | N9 | C8 | 0.4° | 0.0° |
C4 | C5 | N7 | HN7 | 179.1° | 180.0° |
N9 | C4 | C5 | C6 | 178.9° | 180.0° |
N9 | C4 | C5 | N7 | 0.9° | 0.0° |
C4 | N9 | C8 | N7 | 0.1° | 0.0° |
C4 | N9 | C8 | CAM | 179.3° | 180.0° |
C5 | C6 | O6 | CAK | 115.0° | 180.0° |
C6 | C5 | N7 | C8 | 178.8° | 180.0° |
C6 | C5 | N7 | HN7 | 1.2° | 0.1° |
N7 | C5 | C6 | O6 | 2.4° | 0.0° |
C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
C5 | N7 | C8 | N9 | 0.6° | 0.0° |
C5 | N7 | C8 | CAM | 179.8° | 180.0° |
C6 | O6 | CAK | CAL | 175.8° | 180.0° |
C6 | O6 | CAK | HAK | 64.2° | 60.0° |
C6 | O6 | CAK | HAKA | 55.8° | 60.1° |
O6 | CAK | CAL | HAK | 119.9° | 120.1° |
O6 | CAK | CAL | HAKA | 120.0° | 120.0° |
O6 | CAK | CAL | CAP | 36.8° | 175.0° |
O6 | CAK | CAL | CAT | 157.0° | 65.0° |
O6 | CAK | HAK | HAKA | 120.1° | 120.1° |
O6 | CAK | CAL | HAL | 83.5° | 55.1° |
N7 | C8 | N9 | CAM | 179.2° | 180.0° |
N7 | C8 | CAM | CAU | 128.1° | 6.7° |
N7 | C8 | CAM | CAX | 54.9° | 173.1° |
N9 | C8 | CAM | CAU | 51.0° | 173.3° |
N9 | C8 | CAM | CAX | 126.0° | 6.9° |
N9 | C8 | N7 | HN7 | 179.4° | 180.0° |
C8 | CAM | CAU | CAX | 177.2° | 179.8° |
C8 | CAM | CAU | CAO | 178.4° | 180.0° |
C8 | CAM | CAX | CAW | 178.6° | 180.0° |
C8 | CAM | CAX | CAY | 1.1° | 0.0° |
CAM | C8 | N7 | HN7 | 0.2° | 0.0° |
C8 | CAM | CAU | HAU | 1.6° | 0.0° |
CAK | CAL | CAP | CAT | 120.0° | 120.0° |
CAK | CAL | CAP | HAL | 120.4° | 120.0° |
CAK | CAL | CAT | HAL | 119.9° | 120.0° |
CAK | CAL | CAP | CAQ | 155.9° | 180.0° |
CAK | CAL | CAT | CAS | 91.8° | 180.0° |
CAL | CAK | HAK | HAKA | 120.1° | 119.9° |
CAK | CAL | CAP | HAP | 83.8° | 60.0° |
CAK | CAL | CAP | HAPA | 35.5° | 60.0° |
CAK | CAL | CAT | HAT | 28.6° | 60.0° |
CAK | CAL | CAT | HATA | 147.7° | 60.0° |
CAP | CAL | CAT | HAL | 120.0° | 120.0° |
CAL | CAP | CAQ | HAP | 120.4° | 120.0° |
CAL | CAP | CAQ | HAPA | 120.3° | 120.0° |
CAL | CAP | CAQ | CAR | 68.5° | 60.0° |
CAP | CAL | CAT | CAS | 28.3° | 60.0° |
CAP | CAL | CAK | HAK | 83.2° | 55.0° |
CAP | CAL | CAK | HAKA | 156.7° | 65.0° |
CAL | CAP | HAP | HAPA | 118.9° | 120.0° |
CAL | CAP | CAQ | HAQ | 51.5° | 60.0° |
CAL | CAP | CAQ | HAQA | 171.4° | 180.0° |
CAP | CAL | CAT | HAT | 148.7° | 60.0° |
CAP | CAL | CAT | HATA | 92.2° | 180.0° |
CAT | CAL | CAP | CAQ | 35.9° | 60.0° |
CAL | CAT | CAS | CAR | 62.9° | 60.0° |
CAL | CAT | CAS | HAT | 120.4° | 120.0° |
CAL | CAT | CAS | HATA | 120.5° | 120.0° |
CAT | CAL | CAK | HAK | 37.1° | 175.0° |
CAT | CAL | CAK | HAKA | 83.0° | 55.0° |
CAT | CAL | CAP | HAP | 156.2° | 180.0° |
CAT | CAL | CAP | HAPA | 84.5° | 60.0° |
CAL | CAT | CAS | HAS | 177.2° | 60.0° |
CAL | CAT | CAS | HASA | 57.1° | 180.0° |
CAL | CAT | HAT | HATA | 118.7° | 120.0° |
CAM | CAU | CAO | HAU | 180.0° | 180.0° |
CAM | CAU | CAO | CAV | 0.5° | 0.0° |
CAU | CAM | CAX | CAW | 1.6° | 0.2° |
CAU | CAM | CAX | CAY | 178.0° | 179.7° |
CAM | CAU | CAO | HAO | 179.5° | 180.0° |
CAX | CAM | CAU | CAO | 1.2° | 0.2° |
CAM | CAX | CAW | CAV | 1.4° | 0.1° |
CAM | CAX | CAW | CAY | 179.7° | 180.0° |
CAM | CAX | CAW | SAZ | 178.0° | 179.7° |
CAX | CAM | CAU | HAU | 178.8° | 179.8° |
CAM | CAX | CAY | HAY | 90.1° | 84.0° |
CAM | CAX | CAY | HAYA | 149.8° | 156.0° |
CAM | CAX | CAY | HAYB | 29.8° | 36.0° |
CAU | CAO | CAV | HAO | 180.0° | 180.0° |
CAU | CAO | CAV | CAW | 0.2° | 0.3° |
CAU | CAO | CAV | HAV | 179.8° | 180.0° |
CAO | CAV | CAW | HAV | 180.0° | 179.7° |
CAO | CAV | CAW | CAX | 0.7° | 0.3° |
CAO | CAV | CAW | SAZ | 177.6° | 180.0° |
CAV | CAO | CAU | HAU | 179.5° | 180.0° |
CAP | CAQ | CAR | HAQ | 120.0° | 120.0° |
CAP | CAQ | CAR | HAQA | 120.0° | 120.0° |
CAP | CAQ | CAR | CAS | 31.3° | 60.0° |
CAQ | CAP | CAL | HAL | 83.8° | 60.0° |
CAQ | CAP | HAP | HAPA | 119.0° | 120.0° |
CAP | CAQ | HAQ | HAQA | 120.0° | 120.0° |
CAP | CAQ | CAR | HAR | 151.8° | 180.0° |
CAP | CAQ | CAR | HARA | 89.2° | 60.1° |
CAQ | CAR | CAS | HAR | 120.5° | 120.0° |
CAQ | CAR | CAS | HARA | 120.5° | 120.0° |
CAQ | CAR | CAS | CAT | 30.2° | 60.0° |
CAR | CAQ | CAP | HAP | 171.1° | 180.0° |
CAR | CAQ | CAP | HAPA | 51.8° | 60.0° |
CAR | CAQ | HAQ | HAQA | 119.9° | 120.0° |
CAQ | CAR | HAR | HARA | 118.5° | 120.0° |
CAQ | CAR | CAS | HAS | 150.2° | 60.0° |
CAQ | CAR | CAS | HASA | 89.8° | 179.9° |
CAR | CAS | CAT | HAS | 119.9° | 120.0° |
CAR | CAS | CAT | HASA | 119.9° | 120.0° |
CAS | CAR | CAQ | HAQ | 88.7° | 60.0° |
CAS | CAR | CAQ | HAQA | 151.3° | 180.0° |
CAS | CAR | HAR | HARA | 118.5° | 120.0° |
CAR | CAS | HAS | HASA | 120.1° | 120.0° |
CAR | CAS | CAT | HAT | 176.7° | 60.0° |
CAR | CAS | CAT | HATA | 57.6° | 180.0° |
CAS | CAT | CAL | HAL | 148.3° | 60.0° |
CAT | CAS | CAR | HAR | 90.3° | 180.0° |
CAT | CAS | CAR | HARA | 150.7° | 60.0° |
CAT | CAS | HAS | HASA | 120.1° | 120.1° |
CAS | CAT | HAT | HATA | 118.6° | 120.0° |
CAV | CAW | CAX | SAZ | 176.6° | 179.7° |
CAV | CAW | CAX | CAY | 178.3° | 180.0° |
CAV | CAW | SAZ | OBA | 0.0° | 1.5° |
CAV | CAW | SAZ | NBB | 119.4° | 115.0° |
CAV | CAW | SAZ | OBC | 121.6° | 131.5° |
CAW | CAV | CAO | HAO | 179.8° | 179.7° |
CAX | CAW | SAZ | OBA | 176.8° | 178.8° |
CAX | CAW | SAZ | NBB | 63.8° | 65.3° |
CAX | CAW | SAZ | OBC | 55.2° | 48.2° |
CAX | CAW | CAV | HAV | 179.3° | 180.0° |
CAW | CAX | CAY | HAY | 90.2° | 96.0° |
CAW | CAX | CAY | HAYA | 29.8° | 24.0° |
CAW | CAX | CAY | HAYB | 149.8° | 144.0° |
SAZ | CAW | CAX | CAY | 1.7° | 0.3° |
CAW | SAZ | OBA | NBB | 123.1° | 114.1° |
CAW | SAZ | OBA | OBC | 119.9° | 123.0° |
CAW | SAZ | NBB | OBC | 120.7° | 113.5° |
SAZ | CAW | CAV | HAV | 2.4° | 0.3° |
CAW | SAZ | NBB | HNBB | 180.0° | 0.0° |
CAW | SAZ | NBB | HNBA | 60.0° | 180.0° |
CAX | CAY | HAY | HAYA | 120.0° | 120.0° |
CAX | CAY | HAY | HAYB | 120.0° | 120.0° |
CAX | CAY | HAYA | HAYB | 120.0° | 120.0° |
OBA | SAZ | NBB | OBC | 120.6° | 132.9° |
OBA | SAZ | NBB | HNBB | 61.3° | 113.5° |
OBA | SAZ | NBB | HNBA | 178.6° | 66.5° |
SAZ | NBB | HNBB | HNBA | 120.0° | 180.0° |
OBC | SAZ | NBB | HNBB | 59.3° | 113.5° |
OBC | SAZ | NBB | HNBA | 60.7° | 66.5° |
HAK | CAK | CAL | HAL | 156.5° | 65.0° |
HAKA | CAK | CAL | HAL | 36.5° | 175.0° |
HAL | CAL | CAP | HAP | 36.6° | 60.0° |
HAL | CAL | CAP | HAPA | 155.9° | 180.0° |
HAL | CAL | CAT | HAT | 91.3° | NaN° |
HAL | CAL | CAT | HATA | 27.8° | 60.0° |
HAO | CAO | CAU | HAU | 0.5° | 0.0° |
HAO | CAO | CAV | HAV | 0.2° | 0.0° |
HAP | CAP | CAQ | HAQ | 68.9° | 60.0° |
HAP | CAP | CAQ | HAQA | 51.1° | 60.0° |
HAPA | CAP | CAQ | HAQ | 171.8° | 180.0° |
HAPA | CAP | CAQ | HAQA | 68.2° | 60.0° |
HAQ | CAQ | CAR | HAR | 31.8° | 60.0° |
HAQ | CAQ | CAR | HARA | 150.8° | 179.9° |
HAQA | CAQ | CAR | HAR | 88.2° | 60.0° |
HAQA | CAQ | CAR | HARA | 30.8° | 59.9° |
HAR | CAR | CAS | HAS | 29.7° | 60.0° |
HAR | CAR | CAS | HASA | 149.8° | 59.9° |
HARA | CAR | CAS | HAS | 89.4° | 180.0° |
HARA | CAR | CAS | HASA | 30.7° | 60.0° |
HAS | CAS | CAT | HAT | 56.7° | 180.0° |
HAS | CAS | CAT | HATA | 62.4° | 60.0° |
HASA | CAS | CAT | HAT | 63.4° | 60.0° |
HASA | CAS | CAT | HATA | 177.5° | 60.0° |
HAY | CAY | HAYA | HAYB | 120.0° | 120.0° |