X9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CG2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CZ | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CE2 | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | CG2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CG2 | CB2 | sing | 1.51Å | 1.39Å | |
| CB2 | CA2 | sing | 1.51Å | 1.39Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CA2 | N2 | doub | 1.28Å | 1.33Å | |
| CA2 | C2 | sing | 1.48Å | 1.39Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C1 | sing | 1.47Å | 1.33Å | |
| C1 | CA1 | sing | 1.53Å | 1.53Å | |
| C1 | N3 | sing | 1.47Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CA1 | CB1 | sing | 1.53Å | 1.53Å | |
| CA1 | N1 | sing | 1.47Å | 1.47Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CB1 | HB13 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N3 | CA3 | sing | 1.47Å | 1.47Å | |
| CA3 | C3 | sing | 1.51Å | 1.53Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 1.30Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | CD1 | CG2 | 120.1° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 120.2° | 119.9° |
| CD1 | CE1 | HE1 | 119.9° | 120.0° |
| CG2 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CG2 | CD2 | 119.6° | 120.0° |
| CD1 | CG2 | CB2 | 121.3° | 120.0° |
| CZ | CE1 | HE1 | 119.9° | 120.0° |
| CE1 | CZ | CE2 | 119.8° | 120.0° |
| CE1 | CZ | HZ | 120.1° | 119.9° |
| CE2 | CZ | HZ | 120.1° | 120.0° |
| CZ | CE2 | CD2 | 119.8° | 120.0° |
| CZ | CE2 | HE2 | 120.1° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CD2 | CG2 | 120.5° | 120.0° |
| CE2 | CD2 | HD2 | 119.8° | 120.0° |
| CG2 | CD2 | HD2 | 119.8° | 120.0° |
| CD2 | CG2 | CB2 | 119.1° | 120.0° |
| CG2 | CB2 | CA2 | 122.6° | 109.4° |
| CG2 | CB2 | HB21 | 105.3° | 109.4° |
| CG2 | CB2 | HB22 | 102.2° | 109.5° |
| CA2 | CB2 | HB21 | 105.3° | 109.5° |
| CA2 | CB2 | HB22 | 102.2° | 109.5° |
| CB2 | CA2 | N2 | 133.4° | 124.9° |
| CB2 | CA2 | C2 | 119.5° | 124.9° |
| HB21 | CB2 | HB22 | 120.5° | 109.5° |
| N2 | CA2 | C2 | 106.6° | 110.2° |
| CA2 | N2 | C1 | 107.9° | 108.6° |
| CA2 | C2 | N3 | 108.1° | 108.5° |
| CA2 | C2 | O2 | 126.5° | 125.7° |
| N3 | C2 | O2 | 125.4° | 125.7° |
| C2 | N3 | C1 | 107.1° | 106.2° |
| C2 | N3 | CA3 | 125.6° | 126.9° |
| N2 | C1 | CA1 | 125.7° | 110.0° |
| N2 | C1 | N3 | 110.3° | 106.4° |
| N2 | C1 | H1 | 118.4° | 110.1° |
| CA1 | C1 | N3 | 124.0° | 110.0° |
| CA1 | C1 | H1 | 11.9° | 110.0° |
| C1 | CA1 | CB1 | 110.0° | 109.5° |
| C1 | CA1 | N1 | 108.1° | 109.4° |
| C1 | CA1 | HA1 | 110.0° | 109.4° |
| N3 | C1 | H1 | 130.5° | 110.2° |
| C1 | N3 | CA3 | 126.4° | 126.9° |
| CB1 | CA1 | N1 | 109.2° | 109.5° |
| CB1 | CA1 | HA1 | 108.8° | 109.5° |
| CA1 | CB1 | HB11 | 109.5° | 109.4° |
| CA1 | CB1 | HB12 | 109.5° | 109.5° |
| CA1 | CB1 | HB13 | 109.5° | 109.5° |
| N1 | CA1 | HA1 | 110.7° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| HB11 | CB1 | HB12 | 109.5° | 109.5° |
| HB11 | CB1 | HB13 | 109.5° | 109.5° |
| HB12 | CB1 | HB13 | 109.5° | 109.5° |
| H | N1 | H2 | 109.5° | 111.0° |
| N3 | CA3 | C3 | 111.9° | 109.5° |
| N3 | CA3 | HA31 | 108.6° | 109.5° |
| N3 | CA3 | HA32 | 108.1° | 109.4° |
| C3 | CA3 | HA31 | 108.7° | 109.4° |
| C3 | CA3 | HA32 | 108.1° | 109.5° |
| CA3 | C3 | OXT | 118.0° | 120.0° |
| CA3 | C3 | O3 | 119.9° | 120.0° |
| HA31 | CA3 | HA32 | 111.4° | 109.5° |
| OXT | C3 | O3 | 121.9° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE1 | CD1 | CG2 | HD1 | 180.0° | 179.8° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.1° |
| CD1 | CE1 | CZ | HZ | 179.9° | 179.9° |
| CE1 | CD1 | CG2 | CD2 | 0.3° | 0.1° |
| CE1 | CD1 | CG2 | CB2 | 177.3° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CG2 | CD1 | CE1 | HE1 | 179.9° | 179.9° |
| CD1 | CG2 | CD2 | CE2 | 0.3° | 0.2° |
| CD1 | CG2 | CD2 | CB2 | 177.7° | 179.8° |
| CD1 | CG2 | CD2 | HD2 | 179.7° | 180.0° |
| CD1 | CG2 | CB2 | CA2 | 0.3° | 90.0° |
| CD1 | CG2 | CB2 | HB21 | 120.3° | 150.0° |
| CD1 | CG2 | CB2 | HB22 | 113.0° | 30.0° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 179.8° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.3° |
| HD1 | CD1 | CG2 | CD2 | 179.7° | 179.7° |
| HD1 | CD1 | CG2 | CB2 | 2.7° | 0.2° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.0° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 179.9° |
| HE1 | CE1 | CZ | CE2 | 179.9° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.0° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.9° |
| CZ | CE2 | CD2 | CG2 | 0.1° | 0.1° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 179.9° |
| HZ | CZ | CE2 | CD2 | 179.9° | 180.0° |
| HZ | CZ | CE2 | HE2 | 0.1° | 0.1° |
| CE2 | CD2 | CG2 | HD2 | 180.0° | 179.8° |
| CE2 | CD2 | CG2 | CB2 | 177.4° | 180.0° |
| HE2 | CE2 | CD2 | CG2 | 179.9° | 179.9° |
| HE2 | CE2 | CD2 | HD2 | 0.1° | 0.1° |
| CD2 | CG2 | CB2 | CA2 | 177.9° | 90.1° |
| CD2 | CG2 | CB2 | HB21 | 62.1° | 29.9° |
| CD2 | CG2 | CB2 | HB22 | 64.6° | 149.9° |
| HD2 | CD2 | CG2 | CB2 | 2.7° | 0.2° |
| CG2 | CB2 | CA2 | HB21 | 120.0° | 120.0° |
| CG2 | CB2 | CA2 | HB22 | 113.3° | 120.0° |
| CG2 | CB2 | HB21 | HB22 | 114.6° | 120.0° |
| CG2 | CB2 | CA2 | N2 | 0.8° | 0.0° |
| CG2 | CB2 | CA2 | C2 | 169.8° | 179.7° |
| CA2 | CB2 | HB21 | HB22 | 114.5° | 120.0° |
| CB2 | CA2 | N2 | C2 | 171.6° | 179.8° |
| CB2 | CA2 | C2 | N3 | 172.1° | 180.0° |
| CB2 | CA2 | C2 | O2 | 5.6° | 0.0° |
| CB2 | CA2 | N2 | C1 | 171.1° | 180.0° |
| HB21 | CB2 | CA2 | N2 | 119.2° | 120.0° |
| HB21 | CB2 | CA2 | C2 | 70.1° | 60.3° |
| HB22 | CB2 | CA2 | N2 | 114.2° | 120.0° |
| HB22 | CB2 | CA2 | C2 | 56.5° | 59.8° |
| N2 | CA2 | C2 | N3 | 0.9° | 0.3° |
| N2 | CA2 | C2 | O2 | 178.5° | 179.8° |
| CA2 | N2 | C1 | CA1 | 178.5° | 119.3° |
| CA2 | N2 | C1 | N3 | 0.0° | 0.1° |
| CA2 | N2 | C1 | H1 | 170.4° | 119.3° |
| CA2 | C2 | N3 | O2 | 177.7° | 179.9° |
| C2 | CA2 | N2 | C1 | 0.5° | 0.3° |
| CA2 | C2 | N3 | C1 | 0.9° | 0.2° |
| CA2 | C2 | N3 | CA3 | 169.2° | 180.0° |
| C2 | N3 | C1 | N2 | 0.6° | 0.0° |
| C2 | N3 | C1 | CA1 | 179.1° | 119.2° |
| C2 | N3 | C1 | CA3 | 170.0° | 179.8° |
| C2 | N3 | C1 | H1 | 168.4° | 119.4° |
| C2 | N3 | CA3 | C3 | 93.8° | 90.0° |
| C2 | N3 | CA3 | HA31 | 26.3° | 150.1° |
| C2 | N3 | CA3 | HA32 | 147.3° | 30.0° |
| O2 | C2 | N3 | C1 | 178.6° | 179.9° |
| O2 | C2 | N3 | CA3 | 8.5° | 0.1° |
| N2 | C1 | CA1 | N3 | 178.3° | 117.0° |
| N2 | C1 | CA1 | H1 | 54.8° | 121.4° |
| N2 | C1 | N3 | H1 | 169.0° | 119.4° |
| N2 | C1 | CA1 | CB1 | 15.4° | 66.4° |
| N2 | C1 | CA1 | N1 | 103.9° | 53.6° |
| N2 | C1 | CA1 | HA1 | 135.2° | 173.6° |
| N2 | C1 | N3 | CA3 | 169.4° | 179.8° |
| CA1 | C1 | N3 | H1 | 12.5° | 121.5° |
| C1 | CA1 | CB1 | N1 | 118.5° | 120.0° |
| C1 | CA1 | CB1 | HA1 | 120.5° | 120.0° |
| C1 | CA1 | N1 | HA1 | 120.5° | 119.9° |
| C1 | CA1 | CB1 | HB11 | 159.9° | 60.0° |
| C1 | CA1 | CB1 | HB12 | 39.9° | 60.0° |
| C1 | CA1 | CB1 | HB13 | 80.0° | 180.0° |
| C1 | CA1 | N1 | H | 51.0° | 56.1° |
| C1 | CA1 | N1 | H2 | 69.1° | 180.0° |
| CA1 | C1 | N3 | CA3 | 9.2° | 60.6° |
| N3 | C1 | CA1 | CB1 | 166.3° | 176.6° |
| N3 | C1 | CA1 | N1 | 74.5° | 63.4° |
| N3 | C1 | CA1 | HA1 | 46.5° | 56.6° |
| C1 | N3 | CA3 | C3 | 98.1° | 89.8° |
| C1 | N3 | CA3 | HA31 | 141.9° | 30.2° |
| C1 | N3 | CA3 | HA32 | 20.9° | 150.2° |
| H1 | C1 | CA1 | CB1 | 39.4° | 55.0° |
| H1 | C1 | CA1 | N1 | 158.6° | 175.0° |
| H1 | C1 | CA1 | HA1 | 80.4° | 65.0° |
| H1 | C1 | N3 | CA3 | 21.6° | 60.8° |
| CB1 | CA1 | N1 | HA1 | 119.8° | 120.0° |
| CA1 | CB1 | HB11 | HB12 | 120.0° | 120.0° |
| CA1 | CB1 | HB11 | HB13 | 120.0° | 120.0° |
| CA1 | CB1 | HB12 | HB13 | 120.0° | 120.0° |
| CB1 | CA1 | N1 | H | 170.6° | 63.9° |
| CB1 | CA1 | N1 | H2 | 50.6° | 60.0° |
| N1 | CA1 | CB1 | HB11 | 41.4° | 60.0° |
| N1 | CA1 | CB1 | HB12 | 78.6° | 180.0° |
| N1 | CA1 | CB1 | HB13 | 161.4° | 60.0° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| HA1 | CA1 | CB1 | HB11 | 79.6° | 180.0° |
| HA1 | CA1 | CB1 | HB12 | 160.4° | 60.0° |
| HA1 | CA1 | CB1 | HB13 | 40.5° | 60.0° |
| HA1 | CA1 | N1 | H | 69.5° | 176.0° |
| HA1 | CA1 | N1 | H2 | 170.5° | 60.0° |
| HB11 | CB1 | HB12 | HB13 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 118.9° | 120.0° |
| N3 | CA3 | HA31 | HA32 | 119.0° | 120.0° |
| N3 | CA3 | C3 | OXT | 26.5° | 180.0° |
| N3 | CA3 | C3 | O3 | 148.6° | 0.0° |
| C3 | CA3 | HA31 | HA32 | 119.0° | 120.0° |
| CA3 | C3 | OXT | O3 | 174.9° | 179.9° |
| CA3 | C3 | OXT | HXT | 175.0° | 180.0° |
| HA31 | CA3 | C3 | OXT | 146.5° | 60.0° |
| HA31 | CA3 | C3 | O3 | 28.6° | 120.0° |
| HA32 | CA3 | C3 | OXT | 92.4° | 60.0° |
| HA32 | CA3 | C3 | O3 | 92.5° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
