IVN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | doub | 1.21Å | 1.25Å | |
NAB | C2 | sing | 1.38Å | 1.33Å | |
CD1 | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
CD1 | CG | sing | 1.38Å | 1.39Å | Aromatic |
CE1 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
CB | CG | sing | 1.51Å | 1.40Å | |
CB | CA | sing | 1.53Å | 1.53Å | |
N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
C | CA | sing | 1.51Å | 1.53Å | |
C | OXT | sing | 1.34Å | 1.25Å | |
C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
CZ | C4 | sing | 1.48Å | 1.39Å | |
CZ | CE2 | doub | 1.39Å | 1.39Å | Aromatic |
CA | N | sing | 1.47Å | 1.47Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
CD2 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
CAQ | CAK | doub | 1.35Å | 1.33Å | Aromatic |
CAQ | NBK | sing | 1.35Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
CAK | CAZ | sing | 1.40Å | 1.32Å | Aromatic |
C6 | OAX | sing | 1.35Å | 1.36Å | |
NBK | CBH | sing | 1.40Å | 1.34Å | |
NBK | NAW | sing | 1.40Å | 1.23Å | Aromatic |
CAR | CBH | doub | 1.39Å | 1.39Å | Aromatic |
CAR | CBB | sing | 1.38Å | 1.39Å | Aromatic |
CL1 | CBB | sing | 1.74Å | 1.72Å | |
CBH | CBG | sing | 1.39Å | 1.40Å | Aromatic |
CBB | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
CAZ | NAW | doub | 1.31Å | 1.33Å | Aromatic |
CAZ | CAA | sing | 1.51Å | 1.53Å | |
CBG | CBJ | sing | 1.51Å | 1.40Å | |
CBG | CAP | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
OAX | CBJ | sing | 1.43Å | 1.44Å | |
CBJ | CBL | sing | 1.53Å | 1.54Å | |
CBL | F2 | sing | 1.40Å | 1.35Å | |
CBL | F1 | sing | 1.40Å | 1.33Å | |
CBL | F3 | sing | 1.40Å | 1.33Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
OXT | H2 | sing | 0.97Å | 0.95Å | |
CA | H3 | sing | 1.09Å | 1.10Å | |
N | H4 | sing | 1.01Å | 1.00Å | |
N | H5 | sing | 1.01Å | 1.00Å | |
CB | H7 | sing | 1.09Å | 1.10Å | |
CB | H8 | sing | 1.09Å | 1.10Å | |
CD2 | H9 | sing | 1.08Å | 1.08Å | |
CE2 | H10 | sing | 1.08Å | 1.08Å | |
CD1 | H11 | sing | 1.08Å | 1.08Å | |
CE1 | H12 | sing | 1.08Å | 1.08Å | |
NAB | H13 | sing | 0.97Å | 1.00Å | |
NAB | H14 | sing | 0.97Å | 1.00Å | |
CBJ | H15 | sing | 1.09Å | 1.10Å | |
CAP | H16 | sing | 1.08Å | 1.08Å | |
CAJ | H17 | sing | 1.08Å | 1.08Å | |
CAR | H18 | sing | 1.08Å | 1.08Å | |
CAA | H19 | sing | 1.09Å | 1.10Å | |
CAA | H20 | sing | 1.09Å | 1.10Å | |
CAA | H21 | sing | 1.09Å | 1.10Å | |
CAK | H22 | sing | 1.08Å | 1.08Å | |
CAQ | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | CA | 116.9° | 120.0° |
O | C | OXT | 126.1° | 120.0° |
NAB | C2 | N3 | 119.7° | 119.1° |
NAB | C2 | N1 | 119.5° | 119.1° |
C2 | NAB | H13 | 109.5° | 120.1° |
C2 | NAB | H14 | 109.5° | 120.0° |
CE1 | CD1 | CG | 120.5° | 120.1° |
CD1 | CE1 | CZ | 120.1° | 119.9° |
CE1 | CD1 | H11 | 119.7° | 119.9° |
CD1 | CE1 | H12 | 119.9° | 120.1° |
CD1 | CG | CB | 118.7° | 119.8° |
CD1 | CG | CD2 | 119.6° | 120.3° |
CG | CD1 | H11 | 119.7° | 119.9° |
CE1 | CZ | C4 | 118.6° | 120.2° |
CE1 | CZ | CE2 | 119.7° | 119.7° |
CZ | CE1 | H12 | 120.0° | 120.0° |
CG | CB | CA | 112.3° | 109.5° |
CB | CG | CD2 | 121.7° | 119.9° |
CG | CB | H7 | 108.8° | 109.5° |
CG | CB | H8 | 108.8° | 109.5° |
CB | CA | C | 108.7° | 109.5° |
CB | CA | N | 111.6° | 109.5° |
CB | CA | H3 | 108.8° | 109.5° |
CA | CB | H7 | 108.8° | 109.4° |
CA | CB | H8 | 108.8° | 109.5° |
C2 | N3 | C4 | 121.1° | 120.7° |
N3 | C2 | N1 | 120.8° | 121.8° |
N3 | C4 | CZ | 118.4° | 120.4° |
N3 | C4 | C5 | 119.4° | 119.1° |
CG | CD2 | CE2 | 120.0° | 120.1° |
CG | CD2 | H9 | 120.0° | 119.9° |
CA | C | OXT | 117.0° | 120.0° |
C | CA | N | 109.4° | 109.5° |
C | CA | H3 | 108.8° | 109.4° |
C | OXT | H2 | 109.5° | 117.0° |
C2 | N1 | C6 | 120.7° | 120.9° |
C4 | CZ | CE2 | 121.7° | 120.1° |
CZ | C4 | C5 | 122.1° | 120.5° |
CZ | CE2 | CD2 | 120.2° | 119.9° |
CZ | CE2 | H10 | 119.9° | 120.0° |
N | CA | H3 | 109.6° | 109.5° |
CA | N | H4 | 109.5° | 111.0° |
CA | N | H5 | 109.5° | 111.0° |
C4 | C5 | C6 | 118.4° | 118.4° |
C4 | C5 | H1 | 120.8° | 120.8° |
CE2 | CD2 | H9 | 120.0° | 119.9° |
CD2 | CE2 | H10 | 119.9° | 120.1° |
N1 | C6 | C5 | 119.6° | 119.1° |
N1 | C6 | OAX | 120.1° | 120.4° |
CAK | CAQ | NBK | 108.4° | 107.7° |
CAQ | CAK | CAZ | 104.4° | 107.9° |
CAQ | CAK | H22 | 127.8° | 126.0° |
CAK | CAQ | H23 | 125.8° | 126.1° |
CAQ | NBK | CBH | 129.0° | 126.0° |
CAQ | NBK | NAW | 108.8° | 107.9° |
NBK | CAQ | H23 | 125.8° | 126.1° |
C5 | C6 | OAX | 120.3° | 120.5° |
C6 | C5 | H1 | 120.8° | 120.8° |
CAK | CAZ | NAW | 109.3° | 108.2° |
CAK | CAZ | CAA | 125.5° | 125.8° |
CAZ | CAK | H22 | 127.8° | 126.0° |
C6 | OAX | CBJ | 112.7° | 117.0° |
CBH | NBK | NAW | 122.2° | 126.0° |
NBK | CBH | CAR | 117.4° | 120.1° |
NBK | CBH | CBG | 123.5° | 120.0° |
NBK | NAW | CAZ | 109.0° | 108.2° |
CBH | CAR | CBB | 121.0° | 119.9° |
CAR | CBH | CBG | 119.1° | 119.9° |
CBH | CAR | H18 | 119.5° | 120.1° |
CAR | CBB | CL1 | 120.2° | 120.0° |
CAR | CBB | CAJ | 120.0° | 120.0° |
CBB | CAR | H18 | 119.5° | 120.0° |
CL1 | CBB | CAJ | 119.8° | 120.0° |
CBH | CBG | CBJ | 122.9° | 120.0° |
CBH | CBG | CAP | 119.4° | 120.0° |
CBB | CAJ | CAP | 119.4° | 120.1° |
CBB | CAJ | H17 | 120.3° | 120.0° |
NAW | CAZ | CAA | 125.2° | 125.9° |
CAZ | CAA | H19 | 109.5° | 109.5° |
CAZ | CAA | H20 | 109.4° | 109.5° |
CAZ | CAA | H21 | 109.5° | 109.4° |
CBJ | CBG | CAP | 117.6° | 120.0° |
CBG | CBJ | OAX | 109.0° | 109.5° |
CBG | CBJ | CBL | 110.5° | 109.5° |
CBG | CBJ | H15 | 110.1° | 109.5° |
CBG | CAP | CAJ | 121.1° | 120.1° |
CBG | CAP | H16 | 119.4° | 120.0° |
CAJ | CAP | H16 | 119.5° | 119.9° |
CAP | CAJ | H17 | 120.3° | 119.9° |
OAX | CBJ | CBL | 109.5° | 109.4° |
OAX | CBJ | H15 | 109.5° | 109.5° |
CBJ | CBL | F2 | 110.3° | 109.5° |
CBJ | CBL | F1 | 109.5° | 109.5° |
CBJ | CBL | F3 | 109.6° | 109.5° |
CBL | CBJ | H15 | 108.2° | 109.4° |
F2 | CBL | F1 | 108.9° | 109.5° |
F2 | CBL | F3 | 109.1° | 109.5° |
F1 | CBL | F3 | 109.4° | 109.5° |
H4 | N | H5 | 109.5° | 111.0° |
H7 | CB | H8 | 109.5° | 109.4° |
H13 | NAB | H14 | 109.5° | 120.0° |
H19 | CAA | H20 | 109.4° | 109.5° |
H19 | CAA | H21 | 109.5° | 109.5° |
H20 | CAA | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | CA | CB | 24.5° | 100.0° |
O | C | CA | OXT | 180.0° | 179.9° |
O | C | CA | N | 97.5° | 20.0° |
O | C | OXT | H2 | 0.0° | 0.0° |
O | C | CA | H3 | 142.8° | 140.0° |
NAB | C2 | N3 | N1 | 180.0° | 180.0° |
NAB | C2 | N3 | C4 | 179.9° | 180.0° |
NAB | C2 | N1 | C6 | 180.0° | 180.0° |
C2 | NAB | H13 | H14 | 120.0° | 179.9° |
CE1 | CD1 | CG | H11 | 180.0° | 179.9° |
CD1 | CE1 | CZ | H12 | 180.0° | 179.9° |
CE1 | CD1 | CG | CB | 179.4° | 180.0° |
CE1 | CD1 | CG | CD2 | 0.4° | 0.2° |
CD1 | CE1 | CZ | C4 | 179.6° | 180.0° |
CD1 | CE1 | CZ | CE2 | 0.3° | 0.3° |
CG | CD1 | CE1 | CZ | 0.0° | 0.0° |
CD1 | CG | CB | CD2 | 179.0° | 179.8° |
CD1 | CG | CB | CA | 122.9° | 90.3° |
CD1 | CG | CD2 | CE2 | 0.5° | 0.2° |
CD1 | CG | CB | H7 | 2.5° | 149.7° |
CD1 | CG | CB | H8 | 116.7° | 29.8° |
CD1 | CG | CD2 | H9 | 179.5° | 179.7° |
CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
CE1 | CZ | C4 | N3 | 16.5° | 0.3° |
CE1 | CZ | C4 | CE2 | 179.3° | 179.7° |
CE1 | CZ | C4 | C5 | 164.1° | 180.0° |
CE1 | CZ | CE2 | CD2 | 0.2° | 0.3° |
CE1 | CZ | CE2 | H10 | 179.8° | 179.8° |
CZ | CE1 | CD1 | H11 | 180.0° | 180.0° |
CG | CB | CA | H7 | 120.4° | 120.0° |
CG | CB | CA | H8 | 120.4° | 120.0° |
CG | CB | CA | C | 170.5° | 175.0° |
CG | CB | CA | N | 49.9° | 65.0° |
CB | CG | CD2 | CE2 | 179.5° | 180.0° |
CG | CB | CA | H3 | 71.2° | 55.0° |
CG | CB | H7 | H8 | 118.7° | 120.0° |
CB | CG | CD2 | H9 | 0.5° | 0.0° |
CB | CG | CD1 | H11 | 0.6° | 0.1° |
CA | CB | CG | CD2 | 58.1° | 90.0° |
CB | CA | C | N | 122.0° | 120.0° |
CB | CA | C | H3 | 118.3° | 120.0° |
CB | CA | C | OXT | 155.5° | 80.0° |
CB | CA | N | H3 | 120.6° | 120.0° |
CB | CA | N | H4 | 180.0° | 60.0° |
CB | CA | N | H5 | 60.0° | 176.0° |
CA | CB | H7 | H8 | 118.7° | 120.0° |
C2 | N3 | C4 | CZ | 179.7° | 179.7° |
C2 | N3 | C4 | C5 | 0.3° | 0.0° |
N3 | C2 | N1 | C6 | 0.0° | 0.0° |
N3 | C2 | NAB | H13 | 0.0° | 0.0° |
N3 | C2 | NAB | H14 | 120.0° | 180.0° |
C4 | N3 | C2 | N1 | 0.1° | 0.0° |
N3 | C4 | CZ | C5 | 179.4° | 179.7° |
N3 | C4 | CZ | CE2 | 162.8° | 179.4° |
N3 | C4 | C5 | C6 | 0.4° | 0.0° |
N3 | C4 | C5 | H1 | 179.6° | 180.0° |
CG | CD2 | CE2 | CZ | 0.2° | 0.1° |
CG | CD2 | CE2 | H9 | 180.0° | 179.9° |
CD2 | CG | CB | H7 | 178.5° | 30.0° |
CD2 | CG | CB | H8 | 62.4° | 150.0° |
CG | CD2 | CE2 | H10 | 179.8° | 180.0° |
CD2 | CG | CD1 | H11 | 179.6° | 179.7° |
C | CA | N | H3 | 119.1° | 120.0° |
CA | C | OXT | H2 | 180.0° | 179.9° |
C | CA | N | H4 | 59.7° | 60.0° |
C | CA | N | H5 | 179.7° | 64.0° |
C | CA | CB | H7 | 50.1° | 55.0° |
C | CA | CB | H8 | 69.0° | 65.0° |
OXT | C | CA | N | 82.5° | 160.0° |
OXT | C | CA | H3 | 37.2° | 40.0° |
C2 | N1 | C6 | C5 | 0.1° | 0.0° |
C2 | N1 | C6 | OAX | 179.8° | 179.9° |
N1 | C2 | NAB | H13 | 180.0° | 180.0° |
N1 | C2 | NAB | H14 | 60.0° | 0.0° |
C4 | CZ | CE2 | CD2 | 179.5° | 180.0° |
CZ | C4 | C5 | C6 | 179.8° | 179.7° |
CZ | C4 | C5 | H1 | 0.2° | 0.4° |
C4 | CZ | CE2 | H10 | 0.5° | 0.1° |
C4 | CZ | CE1 | H12 | 0.4° | 0.0° |
CE2 | CZ | C4 | C5 | 16.6° | 0.3° |
CZ | CE2 | CD2 | H10 | 180.0° | 179.9° |
CZ | CE2 | CD2 | H9 | 179.8° | 180.0° |
CE2 | CZ | CE1 | H12 | 179.7° | 179.7° |
CA | N | H4 | H5 | 120.0° | 124.0° |
N | CA | CB | H7 | 70.6° | 175.0° |
N | CA | CB | H8 | 170.3° | 55.0° |
C4 | C5 | C6 | N1 | 0.3° | 0.0° |
C4 | C5 | C6 | H1 | 180.0° | 179.9° |
C4 | C5 | C6 | OAX | 179.7° | 179.9° |
N1 | C6 | C5 | OAX | 179.9° | 179.9° |
N1 | C6 | OAX | CBJ | 12.3° | 0.1° |
N1 | C6 | C5 | H1 | 179.7° | 179.9° |
CAK | CAQ | NBK | H23 | 180.0° | 179.7° |
CAQ | CAK | CAZ | H22 | 180.0° | 179.8° |
CAK | CAQ | NBK | CBH | 179.6° | 179.8° |
CAK | CAQ | NBK | NAW | 0.6° | 0.4° |
CAQ | CAK | CAZ | NAW | 0.0° | 0.3° |
CAQ | CAK | CAZ | CAA | 179.9° | 179.8° |
NBK | CAQ | CAK | CAZ | 0.3° | 0.4° |
CAQ | NBK | CBH | NAW | 178.9° | 179.8° |
CAQ | NBK | CBH | CAR | 116.3° | 49.2° |
CAQ | NBK | CBH | CBG | 65.2° | 130.3° |
CAQ | NBK | NAW | CAZ | 0.6° | 0.2° |
NBK | CAQ | CAK | H22 | 179.6° | 179.9° |
C5 | C6 | OAX | CBJ | 167.6° | 180.0° |
CAK | CAZ | NAW | NBK | 0.4° | 0.0° |
CAK | CAZ | NAW | CAA | 179.9° | 179.9° |
CAK | CAZ | CAA | H19 | 179.8° | 90.1° |
CAK | CAZ | CAA | H20 | 59.8° | 30.0° |
CAK | CAZ | CAA | H21 | 60.1° | 150.0° |
CAZ | CAK | CAQ | H23 | 179.7° | 179.9° |
C6 | OAX | CBJ | CBG | 100.3° | 150.0° |
C6 | OAX | CBJ | CBL | 138.7° | 90.0° |
OAX | C6 | C5 | H1 | 0.4° | 0.0° |
C6 | OAX | CBJ | H15 | 20.2° | 29.9° |
NBK | CBH | CAR | CBG | 178.6° | 179.5° |
NBK | CBH | CAR | CBB | 179.5° | 180.0° |
CBH | NBK | NAW | CAZ | 179.7° | 180.0° |
NBK | CBH | CBG | CBJ | 1.0° | 0.3° |
NBK | CBH | CBG | CAP | 179.3° | 179.9° |
NBK | CBH | CAR | H18 | 0.5° | 0.5° |
CBH | NBK | CAQ | H23 | 0.4° | 0.1° |
NAW | NBK | CBH | CAR | 62.6° | 131.0° |
NAW | NBK | CBH | CBG | 116.0° | 49.5° |
NBK | NAW | CAZ | CAA | 179.7° | 180.0° |
NAW | NBK | CAQ | H23 | 179.4° | 179.9° |
CBH | CAR | CBB | H18 | 180.0° | 179.5° |
CBH | CAR | CBB | CL1 | 179.6° | 179.7° |
CBH | CAR | CBB | CAJ | 0.6° | 0.2° |
CAR | CBH | CBG | CBJ | 179.6° | 179.8° |
CAR | CBH | CBG | CAP | 0.8° | 0.6° |
CAR | CBB | CL1 | CAJ | 179.8° | 179.9° |
CBB | CAR | CBH | CBG | 0.9° | 0.5° |
CAR | CBB | CAJ | CAP | 0.2° | 0.1° |
CAR | CBB | CAJ | H17 | 179.8° | 179.9° |
CL1 | CBB | CAJ | CAP | 180.0° | 180.0° |
CL1 | CBB | CAJ | H17 | 0.0° | 0.0° |
CL1 | CBB | CAR | H18 | 0.4° | 0.2° |
CBH | CBG | CBJ | CAP | 179.7° | 179.6° |
CBH | CBG | CAP | CAJ | 0.4° | 0.4° |
CBH | CBG | CBJ | OAX | 159.8° | 153.8° |
CBH | CBG | CBJ | CBL | 79.9° | 86.2° |
CBH | CBG | CBJ | H15 | 39.6° | 33.8° |
CBH | CBG | CAP | H16 | 179.6° | 179.8° |
CBG | CBH | CAR | H18 | 179.1° | 180.0° |
CBB | CAJ | CAP | CBG | 0.1° | 0.0° |
CBB | CAJ | CAP | H17 | 180.0° | 180.0° |
CBB | CAJ | CAP | H16 | 179.8° | 179.9° |
CAJ | CBB | CAR | H18 | 179.4° | 179.7° |
NAW | CAZ | CAA | H19 | 0.0° | 90.0° |
NAW | CAZ | CAA | H20 | 120.0° | 150.0° |
NAW | CAZ | CAA | H21 | 120.0° | 30.0° |
NAW | CAZ | CAK | H22 | 180.0° | 180.0° |
CAZ | CAA | H19 | H20 | 120.0° | 120.0° |
CAZ | CAA | H19 | H21 | 120.0° | 120.0° |
CAZ | CAA | H20 | H21 | 120.0° | 120.0° |
CAA | CAZ | CAK | H22 | 0.2° | 0.0° |
CBJ | CBG | CAP | CAJ | 179.9° | 180.0° |
CBG | CBJ | OAX | CBL | 120.9° | 120.0° |
CBG | CBJ | OAX | H15 | 120.5° | 120.1° |
CBG | CBJ | CBL | H15 | 120.6° | 120.0° |
CBG | CBJ | CBL | F2 | 65.7° | 60.0° |
CBG | CBJ | CBL | F1 | 174.4° | 60.0° |
CBG | CBJ | CBL | F3 | 54.4° | 180.0° |
CBJ | CBG | CAP | H16 | 0.1° | 0.1° |
CBG | CAP | CAJ | H16 | 180.0° | 179.9° |
CAP | CBG | CBJ | OAX | 19.9° | 25.8° |
CAP | CBG | CBJ | CBL | 100.5° | 94.2° |
CAP | CBG | CBJ | H15 | 140.1° | 145.9° |
CBG | CAP | CAJ | H17 | 179.9° | 180.0° |
OAX | CBJ | CBL | H15 | 119.3° | 120.0° |
OAX | CBJ | CBL | F2 | 174.2° | 60.0° |
OAX | CBJ | CBL | F1 | 54.3° | 180.0° |
OAX | CBJ | CBL | F3 | 65.6° | 60.0° |
CBJ | CBL | F2 | F1 | 120.2° | 120.0° |
CBJ | CBL | F2 | F3 | 120.5° | 120.0° |
CBJ | CBL | F1 | F3 | 120.1° | 120.0° |
F2 | CBL | F1 | F3 | 119.1° | 120.0° |
F2 | CBL | CBJ | H15 | 54.9° | 180.0° |
F1 | CBL | CBJ | H15 | 65.0° | 60.0° |
F3 | CBL | CBJ | H15 | 175.0° | 60.0° |
H3 | CA | N | H4 | 59.4° | 179.9° |
H3 | CA | N | H5 | 60.6° | 56.0° |
H3 | CA | CB | H7 | 168.4° | 65.0° |
H3 | CA | CB | H8 | 49.2° | 175.0° |
H9 | CD2 | CE2 | H10 | 0.2° | 0.1° |
H11 | CD1 | CE1 | H12 | 0.0° | 0.1° |
H16 | CAP | CAJ | H17 | 0.2° | 0.1° |
H19 | CAA | H20 | H21 | 120.0° | 120.0° |
H22 | CAK | CAQ | H23 | 0.4° | 0.1° |