WZX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | N11 | sing | 1.40Å | 1.33Å | |
C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
N11 | C09 | sing | 1.35Å | 1.32Å | |
C17 | N07 | sing | 1.40Å | 1.42Å | |
C09 | O10 | doub | 1.21Å | 1.22Å | |
C09 | C08 | sing | 1.51Å | 1.49Å | |
O05 | C04 | doub | 1.21Å | 1.21Å | |
N07 | C08 | sing | 1.47Å | 1.45Å | |
N07 | C06 | sing | 1.47Å | 1.47Å | |
C04 | C06 | sing | 1.51Å | 1.49Å | |
C04 | O03 | sing | 1.34Å | 1.44Å | |
O03 | C02 | sing | 1.45Å | 1.43Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C06 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
N11 | H12 | sing | 0.97Å | 1.00Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C14 | C15 | 118.8° | 120.1° |
C14 | C13 | C12 | 119.8° | 119.9° |
C14 | C13 | H1 | 120.1° | 120.1° |
C13 | C14 | H13 | 120.6° | 119.9° |
C14 | C15 | C16 | 122.1° | 120.3° |
C14 | C15 | H2 | 118.9° | 119.8° |
C15 | C14 | H13 | 120.6° | 120.0° |
C13 | C12 | N11 | 117.8° | 120.4° |
C13 | C12 | C17 | 121.4° | 120.1° |
C12 | C13 | H1 | 120.1° | 120.0° |
C15 | C16 | C17 | 119.8° | 120.0° |
C16 | C15 | H2 | 119.0° | 119.9° |
C15 | C16 | H14 | 120.1° | 120.0° |
N11 | C12 | C17 | 120.8° | 119.5° |
C12 | N11 | C09 | 121.5° | 118.6° |
C12 | N11 | H12 | 119.2° | 120.7° |
C12 | C17 | C16 | 118.0° | 119.7° |
C12 | C17 | N07 | 120.0° | 120.2° |
C16 | C17 | N07 | 122.0° | 120.2° |
C17 | C16 | H14 | 120.1° | 120.0° |
N11 | C09 | O10 | 117.8° | 120.3° |
N11 | C09 | C08 | 125.3° | 119.4° |
C09 | N11 | H12 | 119.2° | 120.7° |
C17 | N07 | C08 | 121.2° | 112.0° |
C17 | N07 | C06 | 124.6° | 111.0° |
O10 | C09 | C08 | 116.9° | 120.3° |
C09 | C08 | N07 | 111.3° | 110.0° |
C09 | C08 | H10 | 109.0° | 109.4° |
C09 | C08 | H11 | 109.0° | 109.3° |
O05 | C04 | C06 | 121.8° | 120.0° |
O05 | C04 | O03 | 121.7° | 120.0° |
C08 | N07 | C06 | 114.2° | 111.0° |
N07 | C08 | H10 | 109.0° | 109.4° |
N07 | C08 | H11 | 109.0° | 109.4° |
N07 | C06 | C04 | 115.2° | 109.4° |
N07 | C06 | H8 | 108.0° | 109.5° |
N07 | C06 | H9 | 108.0° | 109.4° |
C06 | C04 | O03 | 116.5° | 120.0° |
C04 | C06 | H8 | 108.0° | 109.5° |
C04 | C06 | H9 | 108.0° | 109.5° |
C04 | O03 | C02 | 120.6° | 117.0° |
O03 | C02 | C01 | 108.9° | 109.5° |
O03 | C02 | H6 | 109.6° | 109.4° |
O03 | C02 | H7 | 109.6° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.4° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.4° |
C01 | C02 | H6 | 109.6° | 109.5° |
C01 | C02 | H7 | 109.6° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.4° | 109.5° |
H4 | C01 | H5 | 109.5° | 109.4° |
H6 | C02 | H7 | 109.4° | 109.5° |
H8 | C06 | H9 | 109.5° | 109.5° |
H10 | C08 | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C14 | C15 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | H1 | 180.0° | 179.6° |
C13 | C14 | C15 | C16 | 0.5° | 0.0° |
C14 | C13 | C12 | N11 | 179.5° | 179.5° |
C14 | C13 | C12 | C17 | 2.1° | 0.4° |
C13 | C14 | C15 | H2 | 179.4° | 179.7° |
C15 | C14 | C13 | C12 | 1.2° | 0.0° |
C14 | C15 | C16 | H2 | 180.0° | 179.7° |
C14 | C15 | C16 | C17 | 1.4° | 0.2° |
C15 | C14 | C13 | H1 | 178.8° | 179.7° |
C14 | C15 | C16 | H14 | 178.6° | 179.7° |
C13 | C12 | N11 | C17 | 178.4° | 179.9° |
C13 | C12 | C17 | C16 | 1.2° | 0.6° |
C13 | C12 | N11 | C09 | 179.7° | 161.8° |
C13 | C12 | C17 | N07 | 179.5° | 179.8° |
C13 | C12 | N11 | H12 | 0.4° | 18.2° |
C12 | C13 | C14 | H13 | 178.8° | 179.9° |
C15 | C16 | C17 | C12 | 0.5° | 0.6° |
C15 | C16 | C17 | H14 | 180.0° | 179.9° |
C15 | C16 | C17 | N07 | 177.8° | 179.9° |
C16 | C15 | C14 | H13 | 179.5° | 179.9° |
N11 | C12 | C17 | C16 | 179.6° | 179.2° |
C12 | N11 | C09 | H12 | 180.0° | 180.0° |
N11 | C12 | C17 | N07 | 2.1° | 0.3° |
C12 | N11 | C09 | O10 | 178.7° | 179.2° |
C12 | N11 | C09 | C08 | 0.2° | 0.8° |
N11 | C12 | C13 | H1 | 0.5° | 0.1° |
C12 | C17 | C16 | N07 | 178.3° | 179.6° |
C17 | C12 | N11 | C09 | 1.9° | 18.0° |
C12 | C17 | N07 | C08 | 0.6° | 35.7° |
C12 | C17 | N07 | C06 | 178.2° | 160.4° |
C17 | C12 | C13 | H1 | 177.9° | 180.0° |
C17 | C12 | N11 | H12 | 178.1° | 162.0° |
C12 | C17 | C16 | H14 | 179.5° | 179.3° |
C16 | C17 | N07 | C08 | 178.9° | 143.8° |
C16 | C17 | N07 | C06 | 3.5° | 19.2° |
C17 | C16 | C15 | H2 | 178.6° | 180.0° |
N11 | C09 | O10 | C08 | 178.6° | 180.0° |
N11 | C09 | C08 | N07 | 1.1° | 34.9° |
N11 | C09 | C08 | H10 | 121.4° | 85.2° |
N11 | C09 | C08 | H11 | 119.2° | 155.1° |
C17 | N07 | C08 | C09 | 0.8° | 50.6° |
C17 | N07 | C08 | C06 | 177.8° | 124.6° |
C17 | N07 | C06 | C04 | 89.8° | 63.8° |
C17 | N07 | C06 | H8 | 31.1° | 176.2° |
C17 | N07 | C06 | H9 | 149.4° | 56.2° |
C17 | N07 | C08 | H10 | 121.1° | 69.6° |
C17 | N07 | C08 | H11 | 119.4° | 170.7° |
N07 | C17 | C16 | H14 | 2.2° | 0.2° |
O10 | C09 | C08 | N07 | 177.3° | 145.1° |
O10 | C09 | C08 | H10 | 57.1° | 94.7° |
O10 | C09 | C08 | H11 | 62.4° | 25.0° |
O10 | C09 | N11 | H12 | 1.3° | 0.8° |
C09 | C08 | N07 | H10 | 120.3° | 120.2° |
C09 | C08 | N07 | H11 | 120.3° | 120.1° |
C09 | C08 | N07 | C06 | 177.0° | 175.3° |
C09 | C08 | H10 | H11 | 119.2° | 119.7° |
C08 | C09 | N11 | H12 | 179.7° | 179.2° |
O05 | C04 | C06 | N07 | 13.3° | 6.2° |
O05 | C04 | C06 | O03 | 178.5° | 180.0° |
O05 | C04 | O03 | C02 | 12.0° | 0.0° |
O05 | C04 | C06 | H8 | 107.5° | 126.2° |
O05 | C04 | C06 | H9 | 134.1° | 113.7° |
C08 | N07 | C06 | C04 | 92.5° | 61.4° |
C08 | N07 | C06 | H8 | 146.7° | 58.6° |
C08 | N07 | C06 | H9 | 28.4° | 178.6° |
N07 | C08 | H10 | H11 | 119.2° | 119.7° |
N07 | C06 | C04 | H8 | 120.8° | 120.0° |
N07 | C06 | C04 | H9 | 120.8° | 119.9° |
N07 | C06 | C04 | O03 | 168.3° | 173.8° |
N07 | C06 | H8 | H9 | 117.4° | 120.0° |
C06 | N07 | C08 | H10 | 56.7° | 55.0° |
C06 | N07 | C08 | H11 | 62.7° | 64.7° |
C06 | C04 | O03 | C02 | 169.6° | 180.0° |
C04 | C06 | H8 | H9 | 117.4° | 120.1° |
C04 | O03 | C02 | C01 | 165.5° | 180.0° |
C04 | O03 | C02 | H6 | 74.6° | 60.0° |
C04 | O03 | C02 | H7 | 45.6° | 60.0° |
O03 | C04 | C06 | H8 | 70.9° | 53.8° |
O03 | C04 | C06 | H9 | 47.4° | 66.3° |
O03 | C02 | C01 | H6 | 119.9° | 120.0° |
O03 | C02 | C01 | H7 | 119.9° | 120.0° |
O03 | C02 | C01 | H3 | 180.0° | 60.0° |
O03 | C02 | C01 | H4 | 60.0° | 60.0° |
O03 | C02 | C01 | H5 | 60.0° | 180.0° |
O03 | C02 | H6 | H7 | 120.3° | 120.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C01 | C02 | H6 | H7 | 120.3° | 120.0° |
H1 | C13 | C14 | H13 | 1.2° | 0.4° |
H2 | C15 | C14 | H13 | 0.6° | 0.4° |
H2 | C15 | C16 | H14 | 1.4° | 0.1° |
H3 | C01 | H4 | H5 | 120.0° | 120.0° |
H3 | C01 | C02 | H6 | 60.1° | 60.0° |
H3 | C01 | C02 | H7 | 60.1° | NaN° |
H4 | C01 | C02 | H6 | 179.9° | 180.0° |
H4 | C01 | C02 | H7 | 59.9° | 60.0° |
H5 | C01 | C02 | H6 | 59.9° | 60.0° |
H5 | C01 | C02 | H7 | 179.9° | 60.0° |