Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | doub | 1.22Å | 1.22Å | |
C | N | sing | 1.35Å | 1.34Å | |
C | C11 | sing | 1.48Å | 1.49Å | |
CA | N | sing | 1.47Å | 1.45Å | |
N | HN | sing | 0.97Å | 1.00Å | |
C2 | N1 | sing | 1.36Å | 1.35Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
N1 | C8A | sing | 1.37Å | 1.34Å | |
O1 | CT | doub | 1.21Å | 1.25Å | |
NA2 | C2 | sing | 1.37Å | 1.36Å | |
N3 | C2 | doub | 1.32Å | 1.36Å | |
CT | O2 | sing | 1.34Å | 1.25Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
N3 | C4 | sing | 1.34Å | 1.35Å | |
O3 | CP1 | doub | 1.21Å | 1.22Å | |
O4 | C4 | doub | 1.22Å | 1.25Å | |
C4 | C4A | sing | 1.41Å | 1.50Å | |
C4A | N5 | sing | 1.41Å | 1.42Å | |
CP1 | N5 | sing | 1.35Å | 1.27Å | |
N5 | C6 | sing | 1.47Å | 1.48Å | |
C9 | C6 | sing | 1.53Å | 1.54Å | |
C6 | C7 | sing | 1.54Å | 1.54Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
N8 | C7 | sing | 1.47Å | 1.46Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8A | N8 | sing | 1.38Å | 1.35Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
N10 | C9 | sing | 1.47Å | 1.47Å | |
H9A | C9 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
HA | CA | sing | 1.09Å | 1.10Å | |
CT | CA | sing | 1.51Å | 1.50Å | |
CA | CB | sing | 1.53Å | 1.53Å | |
CG | CB | sing | 1.53Å | 1.53Å | |
CB | HB | sing | 1.09Å | 1.10Å | |
CB | HBA | sing | 1.09Å | 1.10Å | |
OE1 | CD | doub | 1.21Å | 1.25Å | |
CD | CG | sing | 1.51Å | 1.52Å | |
CD | OE2 | sing | 1.34Å | 1.25Å | |
HG | CG | sing | 1.09Å | 1.10Å | |
CG | HGA | sing | 1.09Å | 1.10Å | |
C14 | N10 | sing | 1.39Å | 1.35Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C11 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
H12 | C12 | sing | 1.08Å | 1.08Å | |
C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
H16 | C16 | sing | 1.08Å | 1.08Å | |
C4A | C8A | doub | 1.37Å | 1.48Å | |
HNA2 | NA2 | sing | 0.97Å | 1.00Å | |
NA2 | HNAA | sing | 0.97Å | 1.00Å | |
OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
CP1 | HP1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | N | 125.8° | 120.0° |
O | C | C11 | 122.1° | 120.0° |
N | C | C11 | 111.8° | 120.1° |
C | N | CA | 125.3° | 120.0° |
C | N | HN | 117.4° | 120.0° |
C | C11 | C12 | 111.9° | 120.1° |
C | C11 | C16 | 127.6° | 120.0° |
CA | N | HN | 117.3° | 120.0° |
N | CA | HA | 110.2° | 109.4° |
N | CA | CT | 112.7° | 109.4° |
N | CA | CB | 105.5° | 109.4° |
C2 | N1 | HN1 | 119.1° | 120.0° |
C2 | N1 | C8A | 121.8° | 120.0° |
N1 | C2 | NA2 | 119.5° | 119.2° |
N1 | C2 | N3 | 122.2° | 121.5° |
HN1 | N1 | C8A | 119.1° | 120.0° |
N1 | C8A | N8 | 121.5° | 120.5° |
N1 | C8A | C4A | 119.8° | 119.1° |
O1 | CT | O2 | 122.7° | 120.0° |
O1 | CT | CA | 118.4° | 120.0° |
NA2 | C2 | N3 | 118.3° | 119.3° |
C2 | NA2 | HNA2 | 120.0° | 119.9° |
C2 | NA2 | HNAA | 120.0° | 120.0° |
C2 | N3 | C4 | 122.3° | 121.0° |
CT | O2 | HO2 | 109.5° | 116.9° |
O2 | CT | CA | 118.9° | 120.0° |
N3 | C4 | O4 | 119.1° | 120.3° |
N3 | C4 | C4A | 118.4° | 119.4° |
O3 | CP1 | N5 | 121.9° | 120.0° |
O3 | CP1 | HP1 | 119.1° | 120.0° |
O4 | C4 | C4A | 122.4° | 120.3° |
C4 | C4A | N5 | 126.7° | 120.7° |
C4 | C4A | C8A | 115.4° | 119.1° |
C4A | N5 | CP1 | 123.7° | 120.7° |
C4A | N5 | C6 | 118.5° | 118.5° |
N5 | C4A | C8A | 117.6° | 120.2° |
CP1 | N5 | C6 | 117.7° | 120.8° |
N5 | CP1 | HP1 | 119.0° | 120.1° |
N5 | C6 | C9 | 115.4° | 109.8° |
N5 | C6 | C7 | 105.3° | 107.9° |
N5 | C6 | H6 | 107.4° | 109.8° |
C9 | C6 | C7 | 106.1° | 109.7° |
C9 | C6 | H6 | 106.5° | 109.8° |
C6 | C9 | N10 | 122.0° | 109.5° |
C6 | C9 | H9A | 105.5° | 109.4° |
C6 | C9 | H9 | 105.5° | 109.5° |
C7 | C6 | H6 | 116.4° | 109.8° |
C6 | C7 | N8 | 114.0° | 107.9° |
C6 | C7 | H7A | 108.0° | 109.7° |
C6 | C7 | H7 | 108.0° | 109.7° |
N8 | C7 | H7A | 108.0° | 109.6° |
N8 | C7 | H7 | 108.0° | 110.1° |
C7 | N8 | C8A | 121.8° | 119.0° |
C7 | N8 | HN8 | 105.5° | 120.4° |
H7A | C7 | H7 | 110.9° | 109.7° |
C8A | N8 | HN8 | 105.6° | 120.6° |
N8 | C8A | C4A | 118.7° | 120.4° |
N10 | C9 | H9A | 105.5° | 109.5° |
N10 | C9 | H9 | 105.5° | 109.5° |
C9 | N10 | C14 | 116.5° | 120.0° |
C9 | N10 | HN10 | 107.2° | 120.0° |
H9A | C9 | H9 | 113.2° | 109.5° |
HA | CA | CT | 105.8° | 109.5° |
HA | CA | CB | 112.9° | 109.6° |
CT | CA | CB | 109.9° | 109.5° |
CA | CB | CG | 113.6° | 109.4° |
CA | CB | HB | 108.1° | 109.5° |
CA | CB | HBA | 108.1° | 109.4° |
CG | CB | HB | 108.1° | 109.5° |
CG | CB | HBA | 108.1° | 109.5° |
CB | CG | CD | 112.2° | 109.5° |
CB | CG | HG | 108.6° | 109.5° |
CB | CG | HGA | 108.6° | 109.5° |
HB | CB | HBA | 110.8° | 109.5° |
OE1 | CD | CG | 117.7° | 120.0° |
OE1 | CD | OE2 | 122.3° | 120.0° |
CG | CD | OE2 | 120.0° | 120.0° |
CD | CG | HG | 108.5° | 109.5° |
CD | CG | HGA | 108.5° | 109.5° |
CD | OE2 | HOE2 | 109.5° | 117.0° |
HG | CG | HGA | 110.4° | 109.5° |
C14 | N10 | HN10 | 107.2° | 120.0° |
N10 | C14 | C13 | 117.8° | 119.9° |
N10 | C14 | C15 | 122.4° | 119.9° |
C12 | C11 | C16 | 120.0° | 119.9° |
C11 | C12 | H12 | 119.8° | 120.0° |
C11 | C12 | C13 | 120.3° | 119.9° |
C11 | C16 | C15 | 119.1° | 119.9° |
C11 | C16 | H16 | 120.5° | 120.1° |
H12 | C12 | C13 | 119.8° | 120.0° |
C12 | C13 | H13 | 119.3° | 119.9° |
C12 | C13 | C14 | 121.4° | 120.1° |
H13 | C13 | C14 | 119.3° | 120.0° |
C13 | C14 | C15 | 118.6° | 120.2° |
C14 | C15 | C16 | 120.3° | 120.1° |
C14 | C15 | H15 | 119.9° | 120.0° |
C16 | C15 | H15 | 119.8° | 119.9° |
C15 | C16 | H16 | 120.4° | 120.0° |
HNA2 | NA2 | HNAA | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | N | C11 | 173.2° | 179.8° |
O | C | N | CA | 13.5° | 0.2° |
O | C | N | HN | 166.5° | 179.7° |
O | C | C11 | C12 | 107.1° | 0.2° |
O | C | C11 | C16 | 80.8° | 179.4° |
C | N | CA | HN | 180.0° | 180.0° |
C | N | CA | HA | 4.7° | 35.0° |
C | N | CA | CT | 122.6° | 85.0° |
C | N | CA | CB | 117.5° | 155.1° |
N | C | C11 | C12 | 66.4° | 180.0° |
N | C | C11 | C16 | 105.8° | 0.3° |
C11 | C | N | CA | 159.7° | 180.0° |
C11 | C | N | HN | 20.3° | 0.1° |
C | C11 | C12 | C16 | 172.9° | 179.7° |
C | C11 | C12 | H12 | 1.1° | 0.1° |
C | C11 | C12 | C13 | 178.9° | 180.0° |
C | C11 | C16 | C15 | 176.5° | 179.7° |
C | C11 | C16 | H16 | 3.5° | 0.1° |
N | CA | CT | O1 | 179.7° | 0.0° |
N | CA | CT | O2 | 0.1° | 180.0° |
N | CA | HA | CT | 122.1° | 119.9° |
N | CA | HA | CB | 117.7° | 120.0° |
N | CA | CT | CB | 117.4° | 119.9° |
N | CA | CB | CG | 142.9° | 65.0° |
N | CA | CB | HB | 22.9° | 55.0° |
N | CA | CB | HBA | 97.1° | 175.0° |
HN | N | CA | HA | 175.3° | 145.1° |
HN | N | CA | CT | 57.4° | 95.0° |
HN | N | CA | CB | 62.5° | 25.0° |
C2 | N1 | HN1 | C8A | 180.0° | 179.8° |
N1 | C2 | NA2 | N3 | 179.4° | 180.0° |
N1 | C2 | N3 | C4 | 2.2° | 0.0° |
C2 | N1 | C8A | N8 | 179.6° | 179.4° |
C2 | N1 | C8A | C4A | 2.2° | 0.6° |
N1 | C2 | NA2 | HNA2 | 179.4° | 180.0° |
N1 | C2 | NA2 | HNAA | 0.6° | 0.1° |
HN1 | N1 | C2 | NA2 | 0.3° | 0.0° |
HN1 | N1 | C2 | N3 | 179.7° | 179.9° |
HN1 | N1 | C8A | N8 | 0.4° | 0.3° |
HN1 | N1 | C8A | C4A | 177.8° | 179.6° |
C8A | N1 | C2 | NA2 | 179.7° | 179.7° |
C8A | N1 | C2 | N3 | 0.3° | 0.3° |
N1 | C8A | C4A | C4 | 2.8° | 0.6° |
N1 | C8A | C4A | N5 | 177.7° | 179.4° |
N1 | C8A | N8 | C7 | 178.9° | 162.3° |
N1 | C8A | N8 | C4A | 177.4° | 179.9° |
N1 | C8A | N8 | HN8 | 61.1° | 17.2° |
O1 | CT | O2 | CA | 179.8° | 180.0° |
O1 | CT | O2 | HO2 | 0.0° | 0.0° |
O1 | CT | CA | HA | 59.9° | 120.0° |
O1 | CT | CA | CB | 62.3° | 119.9° |
NA2 | C2 | N3 | C4 | 178.4° | 179.9° |
C2 | NA2 | HNA2 | HNAA | 180.0° | 179.9° |
C2 | N3 | C4 | O4 | 179.9° | 180.0° |
C2 | N3 | C4 | C4A | 1.3° | 0.0° |
N3 | C2 | NA2 | HNA2 | 0.0° | 0.1° |
N3 | C2 | NA2 | HNAA | 180.0° | 180.0° |
O2 | CT | CA | HA | 120.3° | 60.1° |
O2 | CT | CA | CB | 117.5° | 60.1° |
HO2 | O2 | CT | CA | 179.8° | 180.0° |
N3 | C4 | O4 | C4A | 178.5° | 180.0° |
N3 | C4 | C4A | N5 | 175.5° | 179.8° |
N3 | C4 | C4A | C8A | 1.1° | 0.3° |
O3 | CP1 | N5 | C4A | 2.5° | 174.5° |
O3 | CP1 | N5 | HP1 | 180.0° | 180.0° |
O3 | CP1 | N5 | C6 | 174.7° | 5.5° |
O4 | C4 | C4A | N5 | 3.1° | 0.3° |
O4 | C4 | C4A | C8A | 177.4° | 179.6° |
C4 | C4A | N5 | C8A | 174.2° | 179.9° |
C4 | C4A | N5 | CP1 | 35.0° | 15.8° |
C4 | C4A | N5 | C6 | 147.8° | 164.1° |
C4 | C4A | C8A | N8 | 179.7° | 179.5° |
C4A | N5 | CP1 | C6 | 177.2° | 180.0° |
C4A | N5 | C6 | C9 | 64.1° | 75.8° |
C4A | N5 | C6 | C7 | 52.5° | 43.8° |
C4A | N5 | C6 | H6 | 177.3° | 163.4° |
N5 | C4A | C8A | N8 | 4.8° | 0.5° |
C4A | N5 | CP1 | HP1 | 177.5° | 5.5° |
CP1 | N5 | C6 | C9 | 118.5° | 104.2° |
CP1 | N5 | C6 | C7 | 124.8° | 136.3° |
CP1 | N5 | C6 | H6 | 0.1° | 16.7° |
CP1 | N5 | C4A | C8A | 150.7° | 164.2° |
N5 | C6 | C9 | C7 | 116.2° | 118.5° |
N5 | C6 | C9 | H6 | 119.1° | 120.8° |
N5 | C6 | C7 | H6 | 118.8° | 119.6° |
N5 | C6 | C7 | N8 | 51.2° | 55.9° |
N5 | C6 | C7 | H7A | 68.8° | 175.3° |
N5 | C6 | C7 | H7 | 171.2° | 64.1° |
N5 | C6 | C9 | N10 | 67.7° | 55.0° |
N5 | C6 | C9 | H9A | 52.2° | 175.0° |
N5 | C6 | C9 | H9 | 172.3° | 65.0° |
C6 | N5 | C4A | C8A | 26.5° | 15.8° |
C6 | N5 | CP1 | HP1 | 5.3° | 174.6° |
C9 | C6 | C7 | H6 | 118.4° | 120.8° |
C9 | C6 | C7 | N8 | 71.6° | 63.7° |
C9 | C6 | C7 | H7A | 168.4° | 55.7° |
C9 | C6 | C7 | H7 | 48.4° | 176.3° |
C6 | C9 | N10 | H9A | 120.0° | 120.0° |
C6 | C9 | N10 | H9 | 120.0° | 120.0° |
C6 | C9 | H9A | H9 | 114.8° | 120.0° |
C6 | C9 | N10 | C14 | 116.0° | 180.0° |
C6 | C9 | N10 | HN10 | 123.9° | 0.0° |
C6 | C7 | N8 | H7A | 120.0° | 119.5° |
C6 | C7 | N8 | H7 | 120.0° | 119.7° |
C6 | C7 | H7A | H7 | 118.1° | 120.6° |
C6 | C7 | N8 | C8A | 26.2° | 45.8° |
C6 | C7 | N8 | HN8 | 146.3° | 134.8° |
C7 | C6 | C9 | N10 | 176.1° | 173.5° |
C7 | C6 | C9 | H9A | 63.9° | 66.5° |
C7 | C6 | C9 | H9 | 56.1° | 53.4° |
H6 | C6 | C7 | N8 | 170.0° | 175.5° |
H6 | C6 | C7 | H7A | 50.1° | 65.1° |
H6 | C6 | C7 | H7 | 69.9° | 55.5° |
H6 | C6 | C9 | N10 | 51.4° | 65.8° |
H6 | C6 | C9 | H9A | 171.3° | 54.2° |
H6 | C6 | C9 | H9 | 68.6° | 174.2° |
N8 | C7 | H7A | H7 | 118.2° | 121.1° |
C7 | N8 | C8A | HN8 | 120.0° | 179.5° |
C7 | N8 | C8A | C4A | 3.7° | 17.7° |
H7A | C7 | N8 | C8A | 93.8° | 165.2° |
H7A | C7 | N8 | HN8 | 26.3° | 15.3° |
H7 | C7 | N8 | C8A | 146.3° | 74.0° |
H7 | C7 | N8 | HN8 | 93.7° | 105.5° |
HN8 | N8 | C8A | C4A | 116.3° | 162.9° |
N10 | C9 | H9A | H9 | 114.8° | 120.0° |
C9 | N10 | C14 | HN10 | 120.0° | 180.0° |
C9 | N10 | C14 | C13 | 32.2° | 180.0° |
C9 | N10 | C14 | C15 | 134.7° | 0.0° |
H9A | C9 | N10 | C14 | 3.9° | 60.1° |
H9A | C9 | N10 | HN10 | 116.1° | 120.0° |
H9 | C9 | N10 | C14 | 124.0° | 60.0° |
H9 | C9 | N10 | HN10 | 3.9° | 120.0° |
HA | CA | CT | CB | 122.2° | 120.1° |
HA | CA | CB | CG | 22.5° | 54.9° |
HA | CA | CB | HB | 97.5° | 175.0° |
HA | CA | CB | HBA | 142.5° | 65.0° |
CT | CA | CB | CG | 95.4° | 175.0° |
CT | CA | CB | HB | 144.6° | 64.9° |
CT | CA | CB | HBA | 24.6° | 55.1° |
CA | CB | CG | HB | 120.0° | 120.1° |
CA | CB | CG | HBA | 120.0° | 119.9° |
CA | CB | HB | HBA | 118.3° | 120.0° |
CA | CB | CG | CD | 79.3° | 180.0° |
CA | CB | CG | HG | 160.7° | 60.0° |
CA | CB | CG | HGA | 40.7° | 60.1° |
CG | CB | HB | HBA | 118.3° | 120.0° |
CB | CG | CD | OE1 | 169.3° | 0.0° |
CB | CG | CD | HG | 120.0° | 120.0° |
CB | CG | CD | HGA | 120.0° | 120.0° |
CB | CG | CD | OE2 | 11.0° | 180.0° |
CB | CG | HG | HGA | 118.9° | 120.0° |
HB | CB | CG | CD | 40.7° | 60.0° |
HB | CB | CG | HG | 79.3° | 180.0° |
HB | CB | CG | HGA | 160.7° | 60.0° |
HBA | CB | CG | CD | 160.6° | 60.0° |
HBA | CB | CG | HG | 40.7° | 60.0° |
HBA | CB | CG | HGA | 79.4° | 180.0° |
OE1 | CD | CG | OE2 | 179.7° | 179.9° |
OE1 | CD | CG | HG | 49.3° | 120.0° |
OE1 | CD | CG | HGA | 70.6° | 120.0° |
OE1 | CD | OE2 | HOE2 | 0.0° | 0.1° |
CD | CG | HG | HGA | 118.8° | 120.0° |
CG | CD | OE2 | HOE2 | 179.7° | 180.0° |
OE2 | CD | CG | HG | 131.0° | 60.0° |
OE2 | CD | CG | HGA | 109.0° | 60.1° |
N10 | C14 | C13 | C12 | 170.0° | 180.0° |
N10 | C14 | C13 | H13 | 10.0° | 0.0° |
N10 | C14 | C13 | C15 | 167.4° | 180.0° |
N10 | C14 | C15 | C16 | 170.5° | 179.7° |
N10 | C14 | C15 | H15 | 9.5° | 0.1° |
HN10 | N10 | C14 | C13 | 152.2° | 0.0° |
HN10 | N10 | C14 | C15 | 14.6° | 179.9° |
C11 | C12 | H12 | C13 | 180.0° | 180.0° |
C11 | C12 | C13 | H13 | 177.7° | 180.0° |
C11 | C12 | C13 | C14 | 2.3° | 0.0° |
C12 | C11 | C16 | C15 | 4.9° | 0.6° |
C12 | C11 | C16 | H16 | 175.1° | 179.8° |
C16 | C11 | C12 | H12 | 174.0° | 179.7° |
C16 | C11 | C12 | C13 | 6.1° | 0.3° |
C11 | C16 | C15 | C14 | 0.0° | 0.6° |
C11 | C16 | C15 | H16 | 180.0° | 179.6° |
C11 | C16 | C15 | H15 | 180.0° | 179.8° |
H12 | C12 | C13 | H13 | 2.3° | 0.0° |
H12 | C12 | C13 | C14 | 177.7° | 180.0° |
C12 | C13 | H13 | C14 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 2.6° | 0.0° |
H13 | C13 | C14 | C15 | 177.4° | 180.0° |
C13 | C14 | C15 | C16 | 3.7° | 0.3° |
C13 | C14 | C15 | H15 | 176.3° | 179.9° |
C14 | C15 | C16 | H15 | 180.0° | 179.6° |
C14 | C15 | C16 | H16 | 180.0° | 179.8° |
H15 | C15 | C16 | H16 | 0.1° | 0.1° |