I06
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | H71 | sing | 1.08Å | 1.10Å | |
C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | H81 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
C9 | C13 | sing | 1.48Å | 1.46Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | C16 | sing | 1.48Å | 1.47Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | H111 | sing | 1.08Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.10Å | |
C13 | O13 | doub | 1.22Å | 1.21Å | |
C13 | N14 | sing | 1.35Å | 1.32Å | Aromatic |
N14 | N15 | sing | 1.40Å | 1.41Å | Aromatic |
N14 | CA | sing | 1.46Å | 1.46Å | |
N15 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
N15 | H15 | sing | 0.97Å | 1.02Å | |
C16 | O16 | doub | 1.22Å | 1.24Å | |
CA | CB | sing | 1.53Å | 1.50Å | |
CA | HA1 | sing | 1.09Å | 1.11Å | |
CA | HA2 | sing | 1.09Å | 1.11Å | |
CB | CG | sing | 1.51Å | 1.48Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.11Å | |
CG | CD1 | doub | 1.38Å | 1.38Å | Aromatic |
CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
CD1 | HD11 | sing | 1.08Å | 1.10Å | |
CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
CD2 | HD21 | sing | 1.08Å | 1.10Å | |
CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
CE1 | HE11 | sing | 1.08Å | 1.10Å | |
CE2 | CZ | sing | 1.38Å | 1.38Å | Aromatic |
CE2 | HE21 | sing | 1.08Å | 1.10Å | |
CZ | HZ1 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | C12 | 120.6° | 120.5° |
C8 | C7 | H71 | 119.1° | 119.8° |
C7 | C8 | C9 | 120.2° | 119.7° |
C7 | C8 | H81 | 119.8° | 120.2° |
C12 | C7 | H71 | 120.3° | 119.7° |
C7 | C12 | C11 | 119.9° | 120.5° |
C7 | C12 | H121 | 120.0° | 119.8° |
C9 | C8 | H81 | 120.0° | 120.2° |
C8 | C9 | C10 | 120.3° | 119.8° |
C8 | C9 | C13 | 118.7° | 121.6° |
C10 | C9 | C13 | 121.0° | 118.6° |
C9 | C10 | C11 | 119.5° | 119.9° |
C9 | C10 | C16 | 120.5° | 118.5° |
C9 | C13 | O13 | 124.0° | 120.3° |
C9 | C13 | N14 | 115.6° | 119.5° |
C11 | C10 | C16 | 120.0° | 121.6° |
C10 | C11 | C12 | 119.5° | 119.7° |
C10 | C11 | H111 | 120.6° | 120.2° |
C10 | C16 | N15 | 115.2° | 119.5° |
C10 | C16 | O16 | 124.0° | 120.2° |
C12 | C11 | H111 | 119.9° | 120.2° |
C11 | C12 | H121 | 120.1° | 119.7° |
O13 | C13 | N14 | 120.4° | 120.2° |
C13 | N14 | N15 | 124.7° | 121.9° |
C13 | N14 | CA | 125.4° | 119.0° |
N15 | N14 | CA | 109.8° | 119.1° |
N14 | N15 | C16 | 123.0° | 122.0° |
N14 | N15 | H15 | 120.8° | 119.0° |
N14 | CA | CB | 106.9° | 109.5° |
N14 | CA | HA1 | 113.2° | 109.5° |
N14 | CA | HA2 | 113.2° | 109.4° |
C16 | N15 | H15 | 116.2° | 119.0° |
N15 | C16 | O16 | 120.8° | 120.3° |
CB | CA | HA1 | 113.1° | 109.5° |
CB | CA | HA2 | 113.1° | 109.5° |
CA | CB | CG | 112.5° | 109.4° |
CA | CB | HB1 | 111.1° | 109.5° |
CA | CB | HB2 | 111.1° | 109.5° |
HA1 | CA | HA2 | 97.3° | 109.5° |
CG | CB | HB1 | 111.0° | 109.4° |
CG | CB | HB2 | 111.0° | 109.5° |
CB | CG | CD1 | 119.9° | 120.0° |
CB | CG | CD2 | 120.7° | 120.0° |
HB1 | CB | HB2 | 99.3° | 109.5° |
CD1 | CG | CD2 | 119.0° | 120.0° |
CG | CD1 | CE1 | 120.6° | 120.0° |
CG | CD1 | HD11 | 119.6° | 120.0° |
CG | CD2 | CE2 | 121.1° | 120.0° |
CG | CD2 | HD21 | 119.6° | 119.9° |
CE1 | CD1 | HD11 | 119.8° | 120.0° |
CD1 | CE1 | CZ | 120.0° | 120.0° |
CD1 | CE1 | HE11 | 119.3° | 119.9° |
CE2 | CD2 | HD21 | 119.3° | 120.0° |
CD2 | CE2 | CZ | 119.4° | 120.0° |
CD2 | CE2 | HE21 | 120.5° | 120.0° |
CZ | CE1 | HE11 | 120.7° | 120.0° |
CE1 | CZ | CE2 | 119.8° | 120.0° |
CE1 | CZ | HZ1 | 120.8° | 120.0° |
CZ | CE2 | HE21 | 120.1° | 120.0° |
CE2 | CZ | HZ1 | 119.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | C12 | H71 | 179.9° | 180.0° |
C7 | C8 | C9 | H81 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.9° | 0.2° |
C7 | C8 | C9 | C13 | 179.8° | 180.0° |
C8 | C7 | C12 | C11 | 0.4° | 0.0° |
C8 | C7 | C12 | H121 | 179.6° | 180.0° |
C12 | C7 | C8 | C9 | 0.4° | 0.0° |
C12 | C7 | C8 | H81 | 179.6° | 180.0° |
C7 | C12 | C11 | C10 | 0.9° | 0.3° |
C7 | C12 | C11 | H121 | 180.0° | 180.0° |
C7 | C12 | C11 | H111 | 179.2° | 180.0° |
H71 | C7 | C8 | C9 | 179.7° | 180.0° |
H71 | C7 | C8 | H81 | 0.3° | 0.0° |
H71 | C7 | C12 | C11 | 179.7° | 180.0° |
H71 | C7 | C12 | H121 | 0.3° | 0.0° |
C8 | C9 | C10 | C13 | 178.9° | 179.7° |
C8 | C9 | C10 | C11 | 1.4° | 0.5° |
C8 | C9 | C10 | C16 | 179.7° | 179.8° |
C8 | C9 | C13 | O13 | 0.5° | 0.0° |
C8 | C9 | C13 | N14 | 179.3° | 180.0° |
H81 | C8 | C9 | C10 | 179.1° | 179.7° |
H81 | C8 | C9 | C13 | 0.1° | 0.0° |
C9 | C10 | C11 | C16 | 178.9° | 179.3° |
C9 | C10 | C11 | C12 | 1.4° | 0.5° |
C9 | C10 | C11 | H111 | 178.7° | 179.8° |
C10 | C9 | C13 | O13 | 179.5° | 179.7° |
C10 | C9 | C13 | N14 | 0.4° | 0.3° |
C9 | C10 | C16 | N15 | 0.9° | 0.4° |
C9 | C10 | C16 | O16 | 179.7° | 179.7° |
C13 | C9 | C10 | C11 | 179.7° | 179.8° |
C13 | C9 | C10 | C16 | 0.8° | 0.5° |
C9 | C13 | O13 | N14 | 179.8° | 179.9° |
C9 | C13 | N14 | N15 | 0.1° | 0.1° |
C9 | C13 | N14 | CA | 177.9° | 180.0° |
C10 | C11 | C12 | H111 | 180.0° | 179.7° |
C10 | C11 | C12 | H121 | 179.1° | 179.7° |
C11 | C10 | C16 | N15 | 179.8° | 179.7° |
C11 | C10 | C16 | O16 | 1.5° | 0.4° |
C16 | C10 | C11 | C12 | 179.7° | 179.8° |
C16 | C10 | C11 | H111 | 0.2° | 0.5° |
C10 | C16 | N15 | N14 | 0.6° | 0.2° |
C10 | C16 | N15 | O16 | 178.8° | 179.9° |
C10 | C16 | N15 | H15 | 179.4° | 179.8° |
H111 | C11 | C12 | H121 | 0.8° | 0.0° |
O13 | C13 | N14 | N15 | 179.8° | 180.0° |
O13 | C13 | N14 | CA | 1.9° | 0.0° |
C13 | N14 | N15 | CA | 178.1° | 179.9° |
C13 | N14 | N15 | C16 | 0.2° | 0.0° |
C13 | N14 | N15 | H15 | 179.8° | 179.9° |
C13 | N14 | CA | CB | 76.1° | 90.0° |
C13 | N14 | CA | HA1 | 158.6° | 30.1° |
C13 | N14 | CA | HA2 | 49.1° | 150.1° |
N14 | N15 | C16 | H15 | 180.0° | 180.0° |
N14 | N15 | C16 | O16 | 179.4° | 180.0° |
N15 | N14 | CA | CB | 102.0° | 90.0° |
N15 | N14 | CA | HA1 | 23.3° | 150.0° |
N15 | N14 | CA | HA2 | 132.8° | 30.0° |
CA | N14 | N15 | C16 | 178.3° | 180.0° |
CA | N14 | N15 | H15 | 1.6° | 0.0° |
N14 | CA | CB | HA1 | 125.3° | 120.0° |
N14 | CA | CB | HA2 | 125.3° | 119.9° |
N14 | CA | HA1 | HA2 | 119.1° | 119.9° |
N14 | CA | CB | CG | 49.2° | 180.0° |
N14 | CA | CB | HB1 | 174.4° | 60.0° |
N14 | CA | CB | HB2 | 76.0° | 60.0° |
H15 | N15 | C16 | O16 | 0.6° | 0.1° |
CB | CA | HA1 | HA2 | 119.1° | 120.0° |
CA | CB | CG | HB1 | 125.3° | 120.0° |
CA | CB | CG | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 117.0° | 120.0° |
CA | CB | CG | CD1 | 80.5° | 90.0° |
CA | CB | CG | CD2 | 91.8° | 90.3° |
HA1 | CA | CB | CG | 76.1° | 60.0° |
HA1 | CA | CB | HB1 | 49.2° | 180.0° |
HA1 | CA | CB | HB2 | 158.7° | 60.0° |
HA2 | CA | CB | CG | 174.5° | 60.0° |
HA2 | CA | CB | HB1 | 60.3° | 59.9° |
HA2 | CA | CB | HB2 | 49.2° | 180.0° |
CG | CB | HB1 | HB2 | 116.9° | 120.0° |
CB | CG | CD1 | CD2 | 172.5° | 179.7° |
CB | CG | CD1 | CE1 | 171.6° | 180.0° |
CB | CG | CD1 | HD11 | 8.5° | 0.0° |
CB | CG | CD2 | CE2 | 171.4° | 179.8° |
CB | CG | CD2 | HD21 | 8.6° | 0.2° |
HB1 | CB | CG | CD1 | 44.7° | 30.0° |
HB1 | CB | CG | CD2 | 142.9° | 149.7° |
HB2 | CB | CG | CD1 | 154.2° | 150.0° |
HB2 | CB | CG | CD2 | 33.5° | 29.7° |
CG | CD1 | CE1 | HD11 | 179.9° | 180.0° |
CD1 | CG | CD2 | CE2 | 1.0° | 0.5° |
CD1 | CG | CD2 | HD21 | 179.0° | 179.9° |
CG | CD1 | CE1 | CZ | 0.2° | 0.1° |
CG | CD1 | CE1 | HE11 | 179.8° | 180.0° |
CD2 | CG | CD1 | CE1 | 0.9° | 0.3° |
CD2 | CG | CD1 | HD11 | 179.1° | 179.7° |
CG | CD2 | CE2 | HD21 | 179.9° | 179.6° |
CG | CD2 | CE2 | CZ | 0.4° | 0.5° |
CG | CD2 | CE2 | HE21 | 179.6° | 179.8° |
CD1 | CE1 | CZ | HE11 | 180.0° | 179.9° |
CD1 | CE1 | CZ | CE2 | 0.3° | 0.1° |
CD1 | CE1 | CZ | HZ1 | 179.7° | 180.0° |
HD11 | CD1 | CE1 | CZ | 179.7° | 179.9° |
HD11 | CD1 | CE1 | HE11 | 0.3° | 0.1° |
CD2 | CE2 | CZ | CE1 | 0.2° | 0.3° |
CD2 | CE2 | CZ | HE21 | 180.0° | 179.7° |
CD2 | CE2 | CZ | HZ1 | 179.8° | 179.8° |
HD21 | CD2 | CE2 | CZ | 179.5° | 179.9° |
HD21 | CD2 | CE2 | HE21 | 0.4° | 0.2° |
CE1 | CZ | CE2 | HZ1 | 180.0° | 179.9° |
CE1 | CZ | CE2 | HE21 | 179.7° | 180.0° |
HE11 | CE1 | CZ | CE2 | 179.6° | 180.0° |
HE11 | CE1 | CZ | HZ1 | 0.3° | 0.1° |
HE21 | CE2 | CZ | HZ1 | 0.3° | 0.1° |