P6V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N34 | sing | 1.35Å | 1.45Å | |
C02 | C03 | sing | 1.48Å | 1.55Å | |
C02 | O01 | doub | 1.22Å | 1.19Å | |
C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
C03 | C33 | sing | 1.40Å | 1.43Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.54Å | |
C06 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
C07 | N08 | sing | 1.47Å | 1.49Å | |
C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
N34 | O35 | sing | 1.42Å | 1.36Å | |
C04 | H11 | sing | 1.08Å | 1.08Å | |
C05 | H12 | sing | 1.08Å | 1.08Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H26 | sing | 1.08Å | 1.08Å | |
C33 | H27 | sing | 1.08Å | 1.08Å | |
N08 | H28 | sing | 1.01Å | 1.00Å | |
N34 | H31 | sing | 0.97Å | 1.00Å | |
O35 | H32 | sing | 0.97Å | 0.95Å | |
N08 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N34 | C02 | C03 | 117.9° | 120.0° |
N34 | C02 | O01 | 118.6° | 120.0° |
C02 | N34 | O35 | 121.2° | 120.0° |
C02 | N34 | H31 | 119.4° | 120.0° |
C03 | C02 | O01 | 123.4° | 120.0° |
C02 | C03 | C04 | 124.2° | 120.1° |
C02 | C03 | C33 | 120.8° | 120.1° |
C04 | C03 | C33 | 115.0° | 119.7° |
C03 | C04 | C05 | 123.8° | 119.8° |
C03 | C04 | H11 | 118.1° | 120.1° |
C03 | C33 | C32 | 120.9° | 119.9° |
C03 | C33 | H27 | 119.5° | 120.1° |
C04 | C05 | C06 | 122.5° | 120.1° |
C05 | C04 | H11 | 118.1° | 120.1° |
C04 | C05 | H12 | 118.7° | 119.9° |
C05 | C06 | C07 | 121.1° | 119.8° |
C05 | C06 | C32 | 115.0° | 120.3° |
C06 | C05 | H12 | 118.7° | 119.9° |
C07 | C06 | C32 | 123.9° | 119.8° |
C06 | C07 | N08 | 119.6° | 109.5° |
C06 | C07 | H13 | 106.9° | 109.5° |
C06 | C07 | H14 | 106.9° | 109.5° |
C06 | C32 | C33 | 122.8° | 120.1° |
C06 | C32 | H26 | 118.6° | 120.0° |
N08 | C07 | H13 | 106.9° | 109.5° |
N08 | C07 | H14 | 106.9° | 109.4° |
C07 | N08 | H28 | 109.5° | 111.0° |
C07 | N08 | H2 | 109.5° | 111.0° |
C33 | C32 | H26 | 118.6° | 120.0° |
C32 | C33 | H27 | 119.5° | 120.0° |
O35 | N34 | H31 | 119.4° | 119.9° |
N34 | O35 | H32 | 109.5° | 114.0° |
H13 | C07 | H14 | 109.4° | 109.4° |
H28 | N08 | H2 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N34 | C02 | C03 | O01 | 177.3° | 179.7° |
N34 | C02 | C03 | C04 | 31.0° | 180.0° |
N34 | C02 | C03 | C33 | 146.6° | 0.3° |
C02 | N34 | O35 | H31 | 180.0° | 179.9° |
C02 | N34 | O35 | H32 | 0.5° | 180.0° |
C02 | C03 | C04 | C33 | 177.7° | 179.7° |
C02 | C03 | C04 | C05 | 178.8° | 180.0° |
C02 | C03 | C33 | C32 | 178.4° | 179.7° |
C03 | C02 | N34 | O35 | 178.4° | 180.0° |
C02 | C03 | C04 | H11 | 1.2° | 0.1° |
C02 | C03 | C33 | H27 | 1.6° | 0.0° |
C03 | C02 | N34 | H31 | 1.6° | 0.0° |
O01 | C02 | C03 | C04 | 151.7° | 0.3° |
O01 | C02 | C03 | C33 | 30.6° | 179.4° |
O01 | C02 | N34 | O35 | 1.0° | 0.3° |
O01 | C02 | N34 | H31 | 179.0° | 179.8° |
C03 | C04 | C05 | H11 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.8° | 0.0° |
C04 | C03 | C33 | C32 | 0.6° | 0.6° |
C03 | C04 | C05 | H12 | 179.2° | 180.0° |
C04 | C03 | C33 | H27 | 179.4° | 179.7° |
C33 | C03 | C04 | C05 | 1.0° | 0.3° |
C03 | C33 | C32 | C06 | 0.1° | 0.5° |
C03 | C33 | C32 | H27 | 180.0° | 179.7° |
C33 | C03 | C04 | H11 | 179.0° | 179.8° |
C03 | C33 | C32 | H26 | 180.0° | 179.7° |
C04 | C05 | C06 | H12 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 179.5° | 180.0° |
C04 | C05 | C06 | C32 | 0.1° | 0.0° |
C05 | C06 | C07 | C32 | 179.5° | 180.0° |
C05 | C06 | C07 | N08 | 174.8° | 90.0° |
C05 | C06 | C32 | C33 | 0.3° | 0.2° |
C06 | C05 | C04 | H11 | 179.2° | 179.9° |
C05 | C06 | C07 | H13 | 63.7° | 150.0° |
C05 | C06 | C07 | H14 | 53.4° | 29.9° |
C05 | C06 | C32 | H26 | 179.7° | 180.0° |
C06 | C07 | N08 | H13 | 121.4° | 120.0° |
C06 | C07 | N08 | H14 | 121.4° | 120.0° |
C07 | C06 | C32 | C33 | 179.9° | 179.8° |
C07 | C06 | C05 | H12 | 0.5° | 0.0° |
C06 | C07 | H13 | H14 | 115.4° | 120.1° |
C07 | C06 | C32 | H26 | 0.2° | 0.0° |
C06 | C07 | N08 | H28 | 180.0° | 56.0° |
C06 | C07 | N08 | H2 | 60.0° | 180.0° |
C32 | C06 | C07 | N08 | 4.7° | 90.0° |
C06 | C32 | C33 | H26 | 180.0° | 179.8° |
C32 | C06 | C05 | H12 | 179.9° | 180.0° |
C32 | C06 | C07 | H13 | 116.7° | 30.0° |
C32 | C06 | C07 | H14 | 126.1° | 150.0° |
C06 | C32 | C33 | H27 | 179.9° | 179.8° |
N08 | C07 | H13 | H14 | 115.4° | 119.9° |
C07 | N08 | H28 | H2 | 120.0° | 124.0° |
H11 | C04 | C05 | H12 | 0.8° | 0.0° |
H13 | C07 | N08 | H28 | 58.6° | 64.0° |
H13 | C07 | N08 | H2 | 178.6° | 60.0° |
H14 | C07 | N08 | H28 | 58.5° | 176.0° |
H14 | C07 | N08 | H2 | 61.4° | 60.0° |
H26 | C32 | C33 | H27 | 0.0° | 0.0° |
H31 | N34 | O35 | H32 | 179.5° | 0.1° |