PXG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.44Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
C2 | C2A | sing | 1.51Å | 1.57Å | |
C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.11Å | |
C2A | H2A2 | sing | 1.09Å | 1.12Å | |
C2A | H2A3 | sing | 1.09Å | 1.11Å | |
C3 | O3 | sing | 1.36Å | 1.31Å | |
C3 | C4 | doub | 1.39Å | 1.53Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
C5 | C5A | sing | 1.51Å | 1.56Å | |
C5 | C4 | sing | 1.39Å | 1.47Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5A | OP4 | sing | 1.43Å | 1.43Å | |
C5A | H5A1 | sing | 1.09Å | 1.12Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å | |
OP4 | P | sing | 1.61Å | 1.62Å | |
P | OP1 | sing | 1.61Å | 1.57Å | |
P | OP2 | sing | 1.61Å | 1.51Å | |
P | OP3 | doub | 1.48Å | 1.39Å | |
OP1 | HOP1 | sing | 0.97Å | 0.95Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.51Å | 1.51Å | |
C4A | N9 | sing | 1.46Å | 1.51Å | |
C4A | H4A1 | sing | 1.09Å | 1.12Å | |
C4A | H4A2 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.48Å | 1.47Å | |
C7 | O2 | sing | 1.35Å | 1.41Å | |
C7 | O8 | doub | 1.21Å | 1.24Å | |
C8 | C9 | doub | 1.40Å | 1.36Å | Aromatic |
C8 | C13 | sing | 1.40Å | 1.49Å | Aromatic |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C9 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | N9 | sing | 1.40Å | 1.43Å | |
C11 | C12 | sing | 1.38Å | 1.50Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.10Å | |
N9 | HN9 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 122.0° | 121.8° |
N1 | C2 | C2A | 115.2° | 119.7° |
N1 | C2 | C3 | 120.1° | 120.6° |
N1 | C6 | C5 | 119.0° | 120.9° |
N1 | C6 | H6 | 119.9° | 119.6° |
C2A | C2 | C3 | 124.5° | 119.7° |
C2 | C2A | H2A1 | 115.2° | 109.5° |
C2 | C2A | H2A2 | 110.1° | 109.4° |
C2 | C2A | H2A3 | 110.1° | 109.5° |
C2 | C3 | O3 | 123.4° | 120.5° |
C2 | C3 | C4 | 120.2° | 119.1° |
H2A1 | C2A | H2A2 | 110.1° | 109.5° |
H2A1 | C2A | H2A3 | 110.2° | 109.5° |
H2A2 | C2A | H2A3 | 100.1° | 109.5° |
O3 | C3 | C4 | 116.4° | 120.5° |
C3 | O3 | HO3 | 123.3° | 106.8° |
C3 | C4 | C5 | 115.1° | 118.4° |
C3 | C4 | C4A | 123.7° | 120.8° |
C6 | C5 | C5A | 117.9° | 120.4° |
C6 | C5 | C4 | 122.6° | 119.2° |
C5 | C6 | H6 | 121.1° | 119.5° |
C5A | C5 | C4 | 118.8° | 120.4° |
C5 | C5A | OP4 | 119.1° | 109.5° |
C5 | C5A | H5A1 | 108.7° | 109.5° |
C5 | C5A | H5A2 | 108.8° | 109.5° |
C5 | C4 | C4A | 121.2° | 120.8° |
OP4 | C5A | H5A1 | 108.8° | 109.5° |
OP4 | C5A | H5A2 | 108.8° | 109.4° |
C5A | OP4 | P | 126.0° | 106.8° |
H5A1 | C5A | H5A2 | 101.2° | 109.4° |
OP4 | P | OP1 | 100.9° | 109.5° |
OP4 | P | OP2 | 96.7° | 109.5° |
OP4 | P | OP3 | 108.1° | 109.5° |
OP1 | P | OP2 | 110.7° | 109.4° |
OP1 | P | OP3 | 116.1° | 109.5° |
P | OP1 | HOP1 | 101.0° | 106.8° |
OP2 | P | OP3 | 120.3° | 109.4° |
P | OP2 | HOP2 | 96.7° | 106.8° |
C4 | C4A | N9 | 111.2° | 109.5° |
C4 | C4A | H4A1 | 111.5° | 109.5° |
C4 | C4A | H4A2 | 111.5° | 109.6° |
N9 | C4A | H4A1 | 111.6° | 109.4° |
N9 | C4A | H4A2 | 111.6° | 109.4° |
C4A | N9 | C10 | 121.4° | 120.0° |
C4A | N9 | HN9 | 107.9° | 120.0° |
H4A1 | C4A | H4A2 | 98.8° | 109.5° |
C8 | C7 | O2 | 114.7° | 120.0° |
C8 | C7 | O8 | 126.1° | 120.0° |
C7 | C8 | C9 | 118.7° | 120.1° |
C7 | C8 | C13 | 121.8° | 120.1° |
O2 | C7 | O8 | 119.3° | 120.0° |
C7 | O2 | HO2 | 114.6° | 120.0° |
C9 | C8 | C13 | 119.4° | 119.8° |
C8 | C9 | C10 | 122.9° | 119.8° |
C8 | C9 | H9 | 115.3° | 120.2° |
C8 | C13 | C12 | 118.0° | 120.0° |
C8 | C13 | H13 | 125.3° | 120.0° |
C10 | C9 | H9 | 121.9° | 120.1° |
C9 | C10 | C11 | 119.3° | 120.0° |
C9 | C10 | N9 | 126.2° | 120.0° |
C11 | C10 | N9 | 114.4° | 120.0° |
C10 | C11 | C12 | 118.0° | 120.3° |
C10 | C11 | H11 | 117.6° | 119.9° |
C10 | N9 | HN9 | 108.0° | 120.0° |
C12 | C11 | H11 | 124.5° | 119.8° |
C11 | C12 | C13 | 122.4° | 120.2° |
C11 | C12 | H12 | 123.6° | 119.9° |
C13 | C12 | H12 | 114.1° | 119.9° |
C12 | C13 | H13 | 116.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C2A | C3 | 175.5° | 179.7° |
N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.7° | 30.0° |
N1 | C2 | C3 | O3 | 179.2° | 180.0° |
N1 | C2 | C3 | C4 | 0.1° | 0.6° |
C2 | N1 | C6 | C5 | 10.5° | 0.0° |
C2 | N1 | C6 | H6 | 169.5° | 180.0° |
C6 | N1 | C2 | C2A | 179.6° | 180.0° |
C6 | N1 | C2 | C3 | 4.8° | 0.3° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | C5A | 177.8° | 180.0° |
N1 | C6 | C5 | C4 | 11.9° | 0.0° |
C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 125.3° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 115.9° | 120.0° |
C2A | C2 | C3 | O3 | 5.5° | 0.3° |
C2A | C2 | C3 | C4 | 175.3° | 179.7° |
C3 | C2 | C2A | H2A1 | 4.5° | 90.3° |
C3 | C2 | C2A | H2A2 | 120.7° | 29.7° |
C3 | C2 | C2A | H2A3 | 129.9° | 149.7° |
C2 | C3 | O3 | C4 | 179.2° | 179.4° |
C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
C2 | C3 | C4 | C5 | 1.2° | 0.5° |
C2 | C3 | C4 | C4A | 179.3° | 179.7° |
H2A1 | C2A | H2A2 | H2A3 | 116.0° | 120.0° |
O3 | C3 | C4 | C5 | 179.6° | 180.0° |
O3 | C3 | C4 | C4A | 0.1° | 0.2° |
C4 | C3 | O3 | HO3 | 0.9° | 90.0° |
C3 | C4 | C5 | C6 | 7.2° | 0.3° |
C3 | C4 | C5 | C5A | 177.4° | 179.7° |
C3 | C4 | C5 | C4A | 179.5° | 179.8° |
C3 | C4 | C4A | N9 | 10.6° | 89.7° |
C3 | C4 | C4A | H4A1 | 114.7° | 30.2° |
C3 | C4 | C4A | H4A2 | 135.8° | 150.3° |
C6 | C5 | C5A | C4 | 170.7° | 179.9° |
C6 | C5 | C5A | OP4 | 118.4° | 0.0° |
C6 | C5 | C5A | H5A1 | 7.0° | 120.1° |
C6 | C5 | C5A | H5A2 | 116.4° | 120.0° |
C6 | C5 | C4 | C4A | 173.3° | 180.0° |
C5A | C5 | C6 | H6 | 2.1° | 0.0° |
C5 | C5A | OP4 | H5A1 | 125.3° | 120.1° |
C5 | C5A | OP4 | H5A2 | 125.3° | 120.0° |
C5 | C5A | H5A1 | H5A2 | 114.4° | 120.0° |
C5 | C5A | OP4 | P | 148.2° | 179.9° |
C5A | C5 | C4 | C4A | 3.1° | 0.1° |
C4 | C5 | C6 | H6 | 168.2° | 180.0° |
C4 | C5 | C5A | OP4 | 52.3° | 180.0° |
C4 | C5 | C5A | H5A1 | 177.7° | 59.9° |
C4 | C5 | C5A | H5A2 | 73.0° | 60.0° |
C5 | C4 | C4A | N9 | 168.9° | 90.0° |
C5 | C4 | C4A | H4A1 | 65.8° | 150.0° |
C5 | C4 | C4A | H4A2 | 43.6° | 30.0° |
OP4 | C5A | H5A1 | H5A2 | 114.5° | 119.9° |
C5A | OP4 | P | OP1 | 43.1° | 179.9° |
C5A | OP4 | P | OP2 | 155.8° | 60.0° |
C5A | OP4 | P | OP3 | 79.2° | 60.0° |
H5A1 | C5A | OP4 | P | 86.5° | 59.9° |
H5A2 | C5A | OP4 | P | 22.9° | 60.0° |
OP4 | P | OP1 | OP2 | 101.6° | 120.0° |
OP4 | P | OP1 | OP3 | 116.6° | 120.1° |
OP4 | P | OP2 | OP3 | 115.6° | 120.0° |
OP4 | P | OP1 | HOP1 | 180.0° | 180.0° |
OP4 | P | OP2 | HOP2 | 180.0° | 60.0° |
OP1 | P | OP2 | OP3 | 140.0° | 120.0° |
OP1 | P | OP2 | HOP2 | 75.6° | 60.0° |
OP2 | P | OP1 | HOP1 | 78.4° | 60.0° |
OP3 | P | OP1 | HOP1 | 63.4° | 59.9° |
OP3 | P | OP2 | HOP2 | 64.5° | 180.0° |
C4 | C4A | N9 | H4A1 | 125.3° | 120.0° |
C4 | C4A | N9 | H4A2 | 125.2° | 120.1° |
C4 | C4A | H4A1 | H4A2 | 117.4° | 120.1° |
C4 | C4A | N9 | C10 | 149.7° | 180.0° |
C4 | C4A | N9 | HN9 | 85.1° | 0.0° |
N9 | C4A | H4A1 | H4A2 | 117.5° | 119.9° |
C4A | N9 | C10 | C9 | 161.3° | 179.7° |
C4A | N9 | C10 | C11 | 17.5° | 0.0° |
C4A | N9 | C10 | HN9 | 125.2° | 180.0° |
H4A1 | C4A | N9 | C10 | 85.1° | 60.0° |
H4A1 | C4A | N9 | HN9 | 40.2° | 120.0° |
H4A2 | C4A | N9 | C10 | 24.4° | 59.9° |
H4A2 | C4A | N9 | HN9 | 149.7° | 120.0° |
C8 | C7 | O2 | O8 | 179.1° | 180.0° |
C7 | C8 | C9 | C13 | 178.5° | 179.7° |
C8 | C7 | O2 | HO2 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 179.3° | 179.8° |
C7 | C8 | C9 | H9 | 0.7° | 0.2° |
C7 | C8 | C13 | C12 | 179.3° | 180.0° |
C7 | C8 | C13 | H13 | 0.6° | 0.1° |
O2 | C7 | C8 | C9 | 0.5° | 179.7° |
O2 | C7 | C8 | C13 | 179.0° | 0.0° |
O8 | C7 | C8 | C9 | 179.6° | 0.3° |
O8 | C7 | C8 | C13 | 1.9° | 180.0° |
O8 | C7 | O2 | HO2 | 0.8° | 0.0° |
C8 | C9 | C10 | H9 | 180.0° | 179.6° |
C8 | C9 | C10 | C11 | 0.4° | 0.5° |
C8 | C9 | C10 | N9 | 178.3° | 179.7° |
C9 | C8 | C13 | C12 | 2.2° | 0.3° |
C9 | C8 | C13 | H13 | 177.8° | 179.8° |
C13 | C8 | C9 | C10 | 0.8° | 0.5° |
C13 | C8 | C9 | H9 | 179.3° | 179.9° |
C8 | C13 | C12 | C11 | 3.2° | 0.0° |
C8 | C13 | C12 | H13 | 180.0° | 179.9° |
C8 | C13 | C12 | H12 | 176.7° | 179.9° |
C9 | C10 | C11 | N9 | 178.9° | 179.7° |
C9 | C10 | C11 | C12 | 1.4° | 0.3° |
C9 | C10 | C11 | H11 | 178.6° | 179.7° |
C9 | C10 | N9 | HN9 | 73.4° | 0.3° |
H9 | C9 | C10 | C11 | 179.6° | 179.9° |
H9 | C9 | C10 | N9 | 1.6° | 0.2° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 2.9° | 0.0° |
C10 | C11 | C12 | H12 | 177.0° | 179.9° |
C11 | C10 | N9 | HN9 | 107.7° | 180.0° |
N9 | C10 | C11 | C12 | 177.5° | 180.0° |
N9 | C10 | C11 | H11 | 2.4° | 0.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | H13 | 176.8° | 180.0° |
H11 | C11 | C12 | C13 | 177.1° | 180.0° |
H11 | C11 | C12 | H12 | 2.9° | 0.0° |
H12 | C12 | C13 | H13 | 3.3° | 0.0° |