VSG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAR | CAS | sing | 1.53Å | 1.52Å | |
CAR | CAQ | sing | 1.53Å | 1.53Å | |
C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
CAS | NAT | sing | 1.47Å | 1.45Å | |
CAW | NAT | sing | 1.47Å | 1.46Å | |
N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
C4 | NAG | sing | 1.37Å | 1.34Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
CAQ | NAG | sing | 1.47Å | 1.49Å | |
CAQ | CAV | sing | 1.53Å | 1.53Å | |
NAT | CAU | sing | 1.47Å | 1.46Å | |
C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | NAK | sing | 1.38Å | 1.36Å | |
NAG | CAH | sing | 1.37Å | 1.35Å | Aromatic |
C5 | CAI | sing | 1.47Å | 1.41Å | Aromatic |
CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
CAP | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
CAH | CAI | doub | 1.35Å | 1.39Å | Aromatic |
CAI | CAJ | sing | 1.48Å | 1.50Å | |
CAO | CAN | sing | 1.39Å | 1.39Å | Aromatic |
CAJ | CAL | doub | 1.39Å | 1.40Å | Aromatic |
CAU | CAV | sing | 1.53Å | 1.53Å | |
CAN | OAX | sing | 1.36Å | 1.38Å | |
CAN | CAM | doub | 1.39Å | 1.40Å | Aromatic |
OAX | CAY | sing | 1.36Å | 1.38Å | |
CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
CAY | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
CAY | CBD | sing | 1.39Å | 1.39Å | Aromatic |
CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
CBD | CBC | doub | 1.38Å | 1.40Å | Aromatic |
CBA | CBB | doub | 1.38Å | 1.39Å | Aromatic |
CBC | CBB | sing | 1.38Å | 1.39Å | Aromatic |
CAR | H1 | sing | 1.09Å | 1.10Å | |
CAR | H2 | sing | 1.09Å | 1.10Å | |
CAS | H3 | sing | 1.09Å | 1.10Å | |
CAS | H4 | sing | 1.09Å | 1.10Å | |
CAW | H6 | sing | 1.09Å | 1.10Å | |
CAW | H7 | sing | 1.09Å | 1.10Å | |
CAW | H8 | sing | 1.09Å | 1.10Å | |
CAU | H9 | sing | 1.09Å | 1.10Å | |
CAU | H10 | sing | 1.09Å | 1.10Å | |
CAV | H11 | sing | 1.09Å | 1.10Å | |
CAV | H12 | sing | 1.09Å | 1.10Å | |
CAQ | H13 | sing | 1.09Å | 1.10Å | |
CAH | H14 | sing | 1.08Å | 1.08Å | |
C2 | H15 | sing | 1.08Å | 1.08Å | |
NAK | H16 | sing | 0.97Å | 1.00Å | |
NAK | H17 | sing | 0.97Å | 1.00Å | |
CAP | H18 | sing | 1.08Å | 1.08Å | |
CAO | H19 | sing | 1.08Å | 1.08Å | |
CAL | H20 | sing | 1.08Å | 1.08Å | |
CAM | H21 | sing | 1.08Å | 1.08Å | |
CAZ | H22 | sing | 1.08Å | 1.08Å | |
CBA | H23 | sing | 1.08Å | 1.08Å | |
CBB | H24 | sing | 1.08Å | 1.08Å | |
CBC | H25 | sing | 1.08Å | 1.08Å | |
CBD | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAS | CAR | CAQ | 114.2° | 109.2° |
CAR | CAS | NAT | 105.8° | 109.5° |
CAS | CAR | H1 | 108.3° | 109.5° |
CAS | CAR | H2 | 108.3° | 109.5° |
CAR | CAS | H3 | 110.4° | 109.4° |
CAR | CAS | H4 | 110.4° | 109.4° |
CAR | CAQ | NAG | 109.5° | 109.5° |
CAR | CAQ | CAV | 111.3° | 109.2° |
CAQ | CAR | H1 | 108.3° | 109.5° |
CAQ | CAR | H2 | 108.2° | 109.5° |
CAR | CAQ | H13 | 108.9° | 109.5° |
N3 | C2 | N1 | 121.3° | 122.7° |
C2 | N3 | C4 | 120.5° | 120.7° |
N3 | C2 | H15 | 119.4° | 118.6° |
C2 | N1 | C6 | 121.2° | 121.0° |
N1 | C2 | H15 | 119.4° | 118.7° |
CAS | NAT | CAW | 119.8° | 111.0° |
CAS | NAT | CAU | 120.2° | 111.2° |
NAT | CAS | H3 | 110.4° | 109.5° |
NAT | CAS | H4 | 110.4° | 109.5° |
CAW | NAT | CAU | 120.1° | 111.0° |
NAT | CAW | H6 | 109.5° | 109.5° |
NAT | CAW | H7 | 109.5° | 109.5° |
NAT | CAW | H8 | 109.4° | 109.5° |
N3 | C4 | NAG | 130.7° | 134.1° |
N3 | C4 | C5 | 120.0° | 118.5° |
N1 | C6 | C5 | 119.3° | 118.3° |
N1 | C6 | NAK | 117.8° | 120.8° |
NAG | C4 | C5 | 109.3° | 107.4° |
C4 | NAG | CAQ | 125.7° | 124.9° |
C4 | NAG | CAH | 108.8° | 110.3° |
C4 | C5 | C6 | 117.8° | 118.7° |
C4 | C5 | CAI | 106.1° | 106.2° |
NAG | CAQ | CAV | 108.8° | 109.5° |
CAQ | NAG | CAH | 125.5° | 124.9° |
NAG | CAQ | H13 | 109.4° | 109.5° |
CAQ | CAV | CAU | 114.2° | 109.3° |
CAQ | CAV | H11 | 108.3° | 109.5° |
CAQ | CAV | H12 | 108.3° | 109.5° |
CAV | CAQ | H13 | 108.9° | 109.6° |
NAT | CAU | CAV | 108.3° | 109.6° |
NAT | CAU | H9 | 109.8° | 109.5° |
NAT | CAU | H10 | 109.8° | 109.5° |
C5 | C6 | NAK | 123.0° | 120.8° |
C6 | C5 | CAI | 136.1° | 135.1° |
C6 | NAK | H16 | 109.5° | 120.0° |
C6 | NAK | H17 | 109.4° | 120.0° |
NAG | CAH | CAI | 109.5° | 109.6° |
NAG | CAH | H14 | 125.2° | 125.1° |
C5 | CAI | CAH | 106.3° | 106.6° |
C5 | CAI | CAJ | 130.5° | 126.7° |
CAO | CAP | CAJ | 121.4° | 119.9° |
CAP | CAO | CAN | 120.4° | 120.1° |
CAO | CAP | H18 | 119.3° | 120.0° |
CAP | CAO | H19 | 119.8° | 120.0° |
CAP | CAJ | CAI | 119.5° | 120.0° |
CAP | CAJ | CAL | 118.4° | 119.9° |
CAJ | CAP | H18 | 119.3° | 120.1° |
CAH | CAI | CAJ | 123.1° | 126.7° |
CAI | CAH | H14 | 125.3° | 125.2° |
CAI | CAJ | CAL | 121.9° | 120.1° |
CAO | CAN | OAX | 118.3° | 119.9° |
CAO | CAN | CAM | 118.7° | 120.1° |
CAN | CAO | H19 | 119.8° | 119.9° |
CAJ | CAL | CAM | 120.2° | 119.9° |
CAJ | CAL | H20 | 119.9° | 120.0° |
CAV | CAU | H9 | 109.8° | 109.5° |
CAV | CAU | H10 | 109.8° | 109.4° |
CAU | CAV | H11 | 108.3° | 109.5° |
CAU | CAV | H12 | 108.3° | 109.5° |
OAX | CAN | CAM | 122.8° | 119.9° |
CAN | OAX | CAY | 127.9° | 117.9° |
CAN | CAM | CAL | 120.8° | 120.1° |
CAN | CAM | H21 | 119.6° | 119.9° |
OAX | CAY | CAZ | 119.2° | 120.1° |
OAX | CAY | CBD | 121.8° | 120.0° |
CAM | CAL | H20 | 119.9° | 120.0° |
CAL | CAM | H21 | 119.6° | 120.0° |
CAZ | CAY | CBD | 119.0° | 119.9° |
CAY | CAZ | CBA | 120.7° | 119.9° |
CAY | CAZ | H22 | 119.6° | 120.0° |
CAY | CBD | CBC | 120.5° | 119.9° |
CAY | CBD | H26 | 119.8° | 120.0° |
CAZ | CBA | CBB | 120.1° | 120.1° |
CBA | CAZ | H22 | 119.6° | 120.0° |
CAZ | CBA | H23 | 120.0° | 119.9° |
CBD | CBC | CBB | 120.3° | 120.1° |
CBD | CBC | H25 | 119.8° | 120.0° |
CBC | CBD | H26 | 119.8° | 120.0° |
CBA | CBB | CBC | 119.5° | 120.1° |
CBB | CBA | H23 | 120.0° | 120.0° |
CBA | CBB | H24 | 120.3° | 120.0° |
CBC | CBB | H24 | 120.3° | 119.9° |
CBB | CBC | H25 | 119.9° | 120.0° |
H1 | CAR | H2 | 109.5° | 109.6° |
H3 | CAS | H4 | 109.5° | 109.5° |
H6 | CAW | H7 | 109.5° | 109.5° |
H6 | CAW | H8 | 109.5° | 109.5° |
H7 | CAW | H8 | 109.5° | 109.4° |
H9 | CAU | H10 | 109.5° | 109.4° |
H11 | CAV | H12 | 109.5° | 109.5° |
H16 | NAK | H17 | 109.5° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAS | CAR | CAQ | H1 | 120.7° | 120.0° |
CAS | CAR | CAQ | H2 | 120.7° | 119.9° |
CAR | CAS | NAT | H3 | 119.4° | 120.0° |
CAR | CAS | NAT | H4 | 119.4° | 120.0° |
CAR | CAS | NAT | CAW | 118.5° | 174.2° |
CAS | CAR | CAQ | NAG | 124.3° | 177.5° |
CAS | CAR | CAQ | CAV | 3.9° | 57.7° |
CAR | CAS | NAT | CAU | 63.2° | 61.7° |
CAS | CAR | H1 | H2 | 117.8° | 120.1° |
CAR | CAS | H3 | H4 | 121.8° | 119.9° |
CAS | CAR | CAQ | H13 | 116.1° | 62.4° |
CAQ | CAR | CAS | NAT | 48.0° | 59.2° |
CAR | CAQ | NAG | C4 | 117.8° | 120.3° |
CAR | CAQ | NAG | CAV | 121.9° | 119.7° |
CAR | CAQ | NAG | H13 | 119.3° | 120.1° |
CAR | CAQ | CAV | H13 | 120.1° | 120.0° |
CAR | CAQ | NAG | CAH | 63.5° | 60.0° |
CAR | CAQ | CAV | CAU | 51.2° | 57.7° |
CAQ | CAR | H1 | H2 | 117.8° | 120.2° |
CAQ | CAR | CAS | H3 | 71.4° | 179.2° |
CAQ | CAR | CAS | H4 | 167.4° | 60.9° |
CAR | CAQ | CAV | H11 | 171.9° | 62.3° |
CAR | CAQ | CAV | H12 | 69.5° | 177.6° |
N3 | C2 | N1 | H15 | 180.0° | 180.0° |
N3 | C2 | N1 | C6 | 0.5° | 0.0° |
C2 | N3 | C4 | NAG | 179.6° | 180.0° |
C2 | N3 | C4 | C5 | 0.5° | 0.0° |
N1 | C2 | N3 | C4 | 0.0° | 0.0° |
C2 | N1 | C6 | C5 | 0.4° | 0.1° |
C2 | N1 | C6 | NAK | 180.0° | 180.0° |
CAS | NAT | CAW | CAU | 178.3° | 124.2° |
CAS | NAT | CAU | CAV | 18.2° | 61.7° |
NAT | CAS | CAR | H1 | 72.7° | 179.1° |
NAT | CAS | CAR | H2 | 168.7° | 60.7° |
NAT | CAS | H3 | H4 | 121.7° | 120.1° |
CAS | NAT | CAW | H6 | 180.0° | 60.0° |
CAS | NAT | CAW | H7 | 60.0° | 180.0° |
CAS | NAT | CAW | H8 | 60.0° | 60.0° |
CAS | NAT | CAU | H9 | 101.7° | 178.2° |
CAS | NAT | CAU | H10 | 138.0° | 58.3° |
CAW | NAT | CAU | CAV | 163.5° | 174.2° |
CAW | NAT | CAS | H3 | 122.1° | 54.2° |
CAW | NAT | CAS | H4 | 0.9° | 65.8° |
NAT | CAW | H6 | H7 | 120.0° | 120.0° |
NAT | CAW | H6 | H8 | 120.0° | 120.0° |
NAT | CAW | H7 | H8 | 120.0° | 120.0° |
CAW | NAT | CAU | H9 | 76.6° | 54.1° |
CAW | NAT | CAU | H10 | 43.7° | 65.8° |
N3 | C4 | NAG | C5 | 179.1° | 180.0° |
N3 | C4 | NAG | CAQ | 1.2° | 0.1° |
N3 | C4 | C5 | C6 | 0.6° | 0.0° |
N3 | C4 | NAG | CAH | 180.0° | 179.8° |
N3 | C4 | C5 | CAI | 179.3° | 179.8° |
C4 | N3 | C2 | H15 | 180.0° | 180.0° |
N1 | C6 | C5 | C4 | 0.2° | 0.1° |
N1 | C6 | C5 | NAK | 179.6° | 179.9° |
N1 | C6 | C5 | CAI | 178.4° | 179.8° |
C6 | N1 | C2 | H15 | 179.5° | 180.0° |
N1 | C6 | NAK | H16 | 0.0° | 0.0° |
N1 | C6 | NAK | H17 | 120.0° | 179.9° |
C4 | NAG | CAQ | CAH | 178.6° | 179.7° |
C4 | NAG | CAQ | CAV | 120.3° | 120.0° |
NAG | C4 | C5 | C6 | 179.8° | 180.0° |
NAG | C4 | C5 | CAI | 1.5° | 0.2° |
C4 | NAG | CAH | CAI | 0.2° | 0.3° |
C4 | NAG | CAQ | H13 | 1.5° | 0.2° |
C4 | NAG | CAH | H14 | 179.8° | 179.8° |
C5 | C4 | NAG | CAQ | 179.7° | 180.0° |
C4 | C5 | C6 | CAI | 178.2° | 179.7° |
C4 | C5 | C6 | NAK | 179.5° | 180.0° |
C5 | C4 | NAG | CAH | 0.8° | 0.3° |
C4 | C5 | CAI | CAH | 1.5° | 0.0° |
C4 | C5 | CAI | CAJ | 177.3° | 179.9° |
NAG | CAQ | CAV | H13 | 119.2° | 120.2° |
CAQ | NAG | CAH | CAI | 178.7° | 180.0° |
NAG | CAQ | CAV | CAU | 172.0° | 177.5° |
NAG | CAQ | CAR | H1 | 115.0° | 62.5° |
NAG | CAQ | CAR | H2 | 3.6° | 57.7° |
NAG | CAQ | CAV | H11 | 67.3° | 57.6° |
NAG | CAQ | CAV | H12 | 51.3° | 62.5° |
CAQ | NAG | CAH | H14 | 1.3° | 0.1° |
CAQ | CAV | CAU | NAT | 40.7° | 59.2° |
CAV | CAQ | NAG | CAH | 58.3° | 59.6° |
CAQ | CAV | CAU | H11 | 120.7° | 120.0° |
CAQ | CAV | CAU | H12 | 120.7° | 119.9° |
CAV | CAQ | CAR | H1 | 124.6° | 177.6° |
CAV | CAQ | CAR | H2 | 116.8° | 62.2° |
CAQ | CAV | CAU | H9 | 160.5° | 179.2° |
CAQ | CAV | CAU | H10 | 79.2° | 60.8° |
CAQ | CAV | H11 | H12 | 117.8° | 120.1° |
NAT | CAU | CAV | H9 | 119.8° | 120.1° |
NAT | CAU | CAV | H10 | 119.8° | 120.0° |
CAU | NAT | CAS | H3 | 56.2° | 178.3° |
CAU | NAT | CAS | H4 | 177.4° | 58.3° |
CAU | NAT | CAW | H6 | 1.7° | 64.2° |
CAU | NAT | CAW | H7 | 118.3° | 55.8° |
CAU | NAT | CAW | H8 | 121.7° | 175.8° |
NAT | CAU | H9 | H10 | 120.5° | 120.0° |
NAT | CAU | CAV | H11 | 161.3° | 60.8° |
NAT | CAU | CAV | H12 | 80.1° | 179.1° |
C6 | C5 | CAI | CAH | 179.9° | 179.8° |
C6 | C5 | CAI | CAJ | 4.3° | 0.1° |
C5 | C6 | NAK | H16 | 179.7° | 179.9° |
C5 | C6 | NAK | H17 | 60.3° | 0.0° |
NAK | C6 | C5 | CAI | 1.3° | 0.3° |
C6 | NAK | H16 | H17 | 120.0° | 180.0° |
NAG | CAH | CAI | C5 | 1.1° | 0.1° |
NAG | CAH | CAI | H14 | 180.0° | 180.0° |
NAG | CAH | CAI | CAJ | 177.3° | 180.0° |
CAH | NAG | CAQ | H13 | 177.2° | 179.9° |
C5 | CAI | CAJ | CAP | 31.6° | 49.6° |
C5 | CAI | CAH | CAJ | 176.2° | 179.9° |
C5 | CAI | CAJ | CAL | 153.5° | 130.2° |
C5 | CAI | CAH | H14 | 178.9° | 179.9° |
CAO | CAP | CAJ | H18 | 180.0° | 179.9° |
CAO | CAP | CAJ | CAI | 178.3° | 180.0° |
CAP | CAO | CAN | H19 | 180.0° | 179.9° |
CAO | CAP | CAJ | CAL | 3.2° | 0.2° |
CAP | CAO | CAN | OAX | 178.1° | 180.0° |
CAP | CAO | CAN | CAM | 2.1° | 0.3° |
CAP | CAJ | CAI | CAH | 143.7° | 130.3° |
CAP | CAJ | CAI | CAL | 174.9° | 179.8° |
CAJ | CAP | CAO | CAN | 0.6° | 0.0° |
CAP | CAJ | CAL | CAM | 2.9° | 0.3° |
CAJ | CAP | CAO | H19 | 179.4° | 180.0° |
CAP | CAJ | CAL | H20 | 177.0° | 179.8° |
CAH | CAI | CAJ | CAL | 31.3° | 50.0° |
CAI | CAJ | CAL | CAM | 177.9° | 179.9° |
CAJ | CAI | CAH | H14 | 2.7° | 0.0° |
CAI | CAJ | CAP | H18 | 1.7° | 0.1° |
CAI | CAJ | CAL | H20 | 2.0° | 0.0° |
CAO | CAN | OAX | CAM | 175.8° | 179.8° |
CAO | CAN | OAX | CAY | 120.2° | 112.6° |
CAO | CAN | CAM | CAL | 2.3° | 0.2° |
CAN | CAO | CAP | H18 | 179.4° | 180.0° |
CAO | CAN | CAM | H21 | 177.7° | 179.7° |
CAJ | CAL | CAM | CAN | 0.3° | 0.1° |
CAJ | CAL | CAM | H20 | 180.0° | 179.9° |
CAL | CAJ | CAP | H18 | 176.9° | 179.7° |
CAJ | CAL | CAM | H21 | 179.7° | 180.0° |
CAV | CAU | H9 | H10 | 120.5° | 119.9° |
CAU | CAV | H11 | H12 | 117.8° | 120.1° |
CAU | CAV | CAQ | H13 | 68.9° | 62.3° |
OAX | CAN | CAM | CAL | 178.1° | 180.0° |
CAN | OAX | CAY | CAZ | 145.6° | 6.1° |
CAN | OAX | CAY | CBD | 36.5° | 174.1° |
OAX | CAN | CAO | H19 | 1.9° | 0.0° |
OAX | CAN | CAM | H21 | 2.0° | 0.1° |
CAM | CAN | OAX | CAY | 64.0° | 67.7° |
CAN | CAM | CAL | H21 | 180.0° | 179.9° |
CAM | CAN | CAO | H19 | 177.9° | 179.8° |
CAN | CAM | CAL | H20 | 179.7° | 180.0° |
OAX | CAY | CAZ | CBD | 178.0° | 179.7° |
OAX | CAY | CAZ | CBA | 179.0° | 180.0° |
OAX | CAY | CBD | CBC | 179.1° | 179.7° |
OAX | CAY | CAZ | H22 | 1.0° | 0.1° |
OAX | CAY | CBD | H26 | 0.9° | 0.0° |
CAY | CAZ | CBA | H22 | 180.0° | 179.9° |
CAZ | CAY | CBD | CBC | 1.1° | 0.6° |
CAY | CAZ | CBA | CBB | 0.6° | 0.0° |
CAY | CAZ | CBA | H23 | 179.4° | 180.0° |
CAZ | CAY | CBD | H26 | 178.8° | 179.7° |
CBD | CAY | CAZ | CBA | 1.0° | 0.3° |
CAY | CBD | CBC | H26 | 180.0° | 179.7° |
CAY | CBD | CBC | CBB | 0.8° | 0.6° |
CBD | CAY | CAZ | H22 | 179.0° | 179.8° |
CAY | CBD | CBC | H25 | 179.2° | 179.8° |
CAZ | CBA | CBB | H23 | 180.0° | 180.0° |
CAZ | CBA | CBB | CBC | 0.3° | 0.1° |
CAZ | CBA | CBB | H24 | 179.7° | 180.0° |
CBD | CBC | CBB | CBA | 0.4° | 0.4° |
CBD | CBC | CBB | H25 | 180.0° | 179.6° |
CBD | CBC | CBB | H24 | 179.6° | 179.7° |
CBA | CBB | CBC | H24 | 180.0° | 180.0° |
CBB | CBA | CAZ | H22 | 179.4° | 180.0° |
CBA | CBB | CBC | H25 | 179.6° | 180.0° |
CBC | CBB | CBA | H23 | 179.7° | 180.0° |
CBB | CBC | CBD | H26 | 179.1° | 179.7° |
H1 | CAR | CAS | H3 | 167.9° | 60.8° |
H1 | CAR | CAS | H4 | 46.6° | 59.1° |
H1 | CAR | CAQ | H13 | 4.6° | 57.6° |
H2 | CAR | CAS | H3 | 49.3° | 59.3° |
H2 | CAR | CAS | H4 | 71.9° | 179.2° |
H2 | CAR | CAQ | H13 | 123.2° | 177.8° |
H6 | CAW | H7 | H8 | 120.0° | 120.0° |
H9 | CAU | CAV | H11 | 78.8° | 59.3° |
H9 | CAU | CAV | H12 | 39.8° | 60.8° |
H10 | CAU | CAV | H11 | 41.5° | 179.2° |
H10 | CAU | CAV | H12 | 160.1° | 59.1° |
H11 | CAV | CAQ | H13 | 51.8° | 177.8° |
H12 | CAV | CAQ | H13 | 170.4° | 57.6° |
H18 | CAP | CAO | H19 | 0.6° | 0.1° |
H20 | CAL | CAM | H21 | 0.3° | 0.1° |
H22 | CAZ | CBA | H23 | 0.6° | 0.1° |
H23 | CBA | CBB | H24 | 0.3° | 0.0° |
H24 | CBB | CBC | H25 | 0.4° | 0.1° |
H25 | CBC | CBD | H26 | 0.8° | 0.1° |