NU6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | N15 | doub | 1.30Å | 1.35Å | Aromatic |
C14 | N13 | sing | 1.36Å | 1.35Å | Aromatic |
N15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
C22 | C21 | sing | 1.53Å | 1.51Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C21 | C20 | sing | 1.53Å | 1.52Å | |
N13 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
C23 | C24 | sing | 1.53Å | 1.51Å | |
C16 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
O18 | C17 | sing | 1.35Å | 1.40Å | |
O18 | C19 | sing | 1.43Å | 1.41Å | |
C12 | N11 | sing | 1.33Å | 1.38Å | Aromatic |
C17 | N26 | doub | 1.33Å | 1.35Å | Aromatic |
C20 | C19 | sing | 1.53Å | 1.51Å | |
C20 | C25 | sing | 1.53Å | 1.52Å | |
C24 | C25 | sing | 1.53Å | 1.51Å | |
N11 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
N26 | C10 | sing | 1.33Å | 1.33Å | Aromatic |
C10 | N09 | sing | 1.39Å | 1.43Å | |
N09 | C08 | sing | 1.40Å | 1.43Å | |
N03 | C02 | sing | 1.35Å | 1.42Å | |
C27 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
C27 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
C02 | C04 | sing | 1.48Å | 1.51Å | |
C02 | O01 | doub | 1.22Å | 1.22Å | |
C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
N03 | H1 | sing | 0.97Å | 1.00Å | |
N03 | H2 | sing | 0.97Å | 1.00Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
N09 | H6 | sing | 0.97Å | 1.00Å | |
N13 | H7 | sing | 0.97Å | 1.00Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C24 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N15 | C14 | N13 | 108.5° | 110.0° |
C14 | N15 | C16 | 108.3° | 109.5° |
N15 | C14 | H8 | 125.8° | 125.0° |
C14 | N13 | C12 | 108.8° | 107.4° |
C14 | N13 | H7 | 125.6° | 126.4° |
N13 | C14 | H8 | 125.8° | 125.0° |
N15 | C16 | C12 | 107.8° | 107.1° |
N15 | C16 | C17 | 136.2° | 134.6° |
C21 | C22 | C23 | 111.5° | 109.5° |
C22 | C21 | C20 | 114.5° | 109.5° |
C22 | C21 | H13 | 108.2° | 109.5° |
C22 | C21 | H14 | 108.2° | 109.5° |
C21 | C22 | H15 | 109.0° | 109.5° |
C21 | C22 | H16 | 109.0° | 109.5° |
C22 | C23 | C24 | 110.1° | 109.5° |
C23 | C22 | H15 | 108.9° | 109.4° |
C23 | C22 | H16 | 109.0° | 109.5° |
C22 | C23 | H17 | 109.3° | 109.5° |
C22 | C23 | H18 | 109.3° | 109.5° |
C21 | C20 | C19 | 108.4° | 109.5° |
C21 | C20 | C25 | 115.7° | 109.5° |
C21 | C20 | H12 | 106.5° | 109.5° |
C20 | C21 | H13 | 108.2° | 109.4° |
C20 | C21 | H14 | 108.2° | 109.4° |
N13 | C12 | C16 | 106.6° | 106.0° |
N13 | C12 | N11 | 132.9° | 134.8° |
C12 | N13 | H7 | 125.6° | 126.2° |
C23 | C24 | C25 | 112.2° | 109.5° |
C24 | C23 | H17 | 109.3° | 109.5° |
C24 | C23 | H18 | 109.3° | 109.4° |
C23 | C24 | H19 | 108.8° | 109.4° |
C23 | C24 | H20 | 108.8° | 109.5° |
C12 | C16 | C17 | 116.0° | 118.3° |
C16 | C12 | N11 | 120.5° | 119.2° |
C16 | C17 | O18 | 117.2° | 120.7° |
C16 | C17 | N26 | 120.1° | 118.6° |
C17 | O18 | C19 | 117.6° | 117.0° |
O18 | C17 | N26 | 122.7° | 120.7° |
O18 | C19 | C20 | 104.0° | 109.5° |
O18 | C19 | H10 | 110.8° | 109.5° |
O18 | C19 | H11 | 110.8° | 109.5° |
C12 | N11 | C10 | 121.2° | 120.5° |
C17 | N26 | C10 | 121.7° | 121.2° |
C19 | C20 | C25 | 112.4° | 109.5° |
C20 | C19 | H10 | 110.8° | 109.5° |
C20 | C19 | H11 | 110.8° | 109.5° |
C19 | C20 | H12 | 106.7° | 109.5° |
C20 | C25 | C24 | 114.8° | 109.5° |
C25 | C20 | H12 | 106.6° | 109.5° |
C20 | C25 | H21 | 108.1° | 109.5° |
C20 | C25 | H22 | 108.1° | 109.5° |
C25 | C24 | H19 | 108.8° | 109.4° |
C25 | C24 | H20 | 108.8° | 109.4° |
C24 | C25 | H21 | 108.1° | 109.5° |
C24 | C25 | H22 | 108.1° | 109.5° |
N11 | C10 | N26 | 120.4° | 122.3° |
N11 | C10 | N09 | 116.5° | 118.8° |
N26 | C10 | N09 | 123.2° | 118.9° |
C10 | N09 | C08 | 127.9° | 120.0° |
C10 | N09 | H6 | 116.1° | 120.0° |
N09 | C08 | C27 | 122.7° | 120.0° |
N09 | C08 | C07 | 118.3° | 120.0° |
C08 | N09 | H6 | 116.0° | 120.0° |
N03 | C02 | C04 | 120.2° | 120.0° |
N03 | C02 | O01 | 120.4° | 120.0° |
C02 | N03 | H1 | 120.0° | 120.0° |
C02 | N03 | H2 | 120.0° | 120.0° |
C08 | C27 | C04 | 120.3° | 119.8° |
C27 | C08 | C07 | 119.0° | 120.0° |
C08 | C27 | H23 | 119.9° | 120.1° |
C27 | C04 | C02 | 119.3° | 120.2° |
C27 | C04 | C05 | 120.4° | 119.8° |
C04 | C27 | H23 | 119.8° | 120.1° |
C08 | C07 | C06 | 120.9° | 120.2° |
C08 | C07 | H5 | 119.5° | 119.9° |
C04 | C02 | O01 | 119.4° | 119.9° |
C02 | C04 | C05 | 120.3° | 120.1° |
C04 | C05 | C06 | 119.7° | 120.0° |
C04 | C05 | H3 | 120.2° | 120.0° |
C07 | C06 | C05 | 119.8° | 120.2° |
C07 | C06 | H4 | 120.1° | 119.9° |
C06 | C07 | H5 | 119.6° | 119.9° |
C06 | C05 | H3 | 120.2° | 120.0° |
C05 | C06 | H4 | 120.1° | 119.9° |
H1 | N03 | H2 | 120.0° | 120.1° |
H10 | C19 | H11 | 109.5° | 109.5° |
H13 | C21 | H14 | 109.5° | 109.5° |
H15 | C22 | H16 | 109.5° | 109.4° |
H17 | C23 | H18 | 109.5° | 109.5° |
H19 | C24 | H20 | 109.5° | 109.6° |
H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N15 | C14 | N13 | H8 | 180.0° | 179.9° |
N15 | C14 | N13 | C12 | 0.1° | 0.0° |
C14 | N15 | C16 | C12 | 0.4° | 0.0° |
C14 | N15 | C16 | C17 | 179.3° | 179.9° |
N15 | C14 | N13 | H7 | 179.9° | 180.0° |
N13 | C14 | N15 | C16 | 0.2° | 0.0° |
C14 | N13 | C12 | H7 | 180.0° | 180.0° |
C14 | N13 | C12 | C16 | 0.3° | 0.0° |
C14 | N13 | C12 | N11 | 179.8° | 180.0° |
N15 | C16 | C12 | N13 | 0.4° | 0.0° |
N15 | C16 | C12 | C17 | 179.1° | 180.0° |
N15 | C16 | C17 | O18 | 1.2° | 0.0° |
N15 | C16 | C12 | N11 | 180.0° | 180.0° |
N15 | C16 | C17 | N26 | 179.9° | 179.7° |
C16 | N15 | C14 | H8 | 179.8° | 180.0° |
C21 | C22 | C23 | H15 | 120.3° | 120.0° |
C21 | C22 | C23 | H16 | 120.3° | 120.1° |
C22 | C21 | C20 | H13 | 120.7° | 120.1° |
C22 | C21 | C20 | H14 | 120.8° | 120.0° |
C21 | C22 | C23 | C24 | 59.8° | 60.0° |
C22 | C21 | C20 | C19 | 89.5° | 180.0° |
C22 | C21 | C20 | C25 | 37.8° | 60.0° |
C22 | C21 | C20 | H12 | 156.0° | 60.0° |
C22 | C21 | H13 | H14 | 117.7° | 120.0° |
C21 | C22 | H15 | H16 | 119.1° | 120.0° |
C21 | C22 | C23 | H17 | 60.3° | 180.0° |
C21 | C22 | C23 | H18 | 179.9° | 60.0° |
C23 | C22 | C21 | C20 | 49.5° | 60.0° |
C22 | C23 | C24 | H17 | 120.1° | 120.0° |
C22 | C23 | C24 | H18 | 120.1° | 120.0° |
C22 | C23 | C24 | C25 | 58.5° | 60.0° |
C23 | C22 | C21 | H13 | 170.2° | 180.0° |
C23 | C22 | C21 | H14 | 71.2° | 60.0° |
C23 | C22 | H15 | H16 | 119.1° | 120.0° |
C22 | C23 | H17 | H18 | 119.7° | 120.0° |
C22 | C23 | C24 | H19 | 178.9° | 60.0° |
C22 | C23 | C24 | H20 | 61.9° | 179.9° |
C21 | C20 | C19 | O18 | 44.7° | 65.0° |
C21 | C20 | C19 | C25 | 129.1° | 120.0° |
C21 | C20 | C19 | H12 | 114.4° | 120.0° |
C21 | C20 | C25 | H12 | 118.2° | 120.0° |
C21 | C20 | C25 | C24 | 36.4° | 60.0° |
C21 | C20 | C19 | H10 | 74.4° | 55.0° |
C21 | C20 | C19 | H11 | 163.8° | 175.0° |
C20 | C21 | H13 | H14 | 117.7° | 120.0° |
C20 | C21 | C22 | H15 | 169.8° | 60.0° |
C20 | C21 | C22 | H16 | 70.8° | 180.0° |
C21 | C20 | C25 | H21 | 157.2° | 60.0° |
C21 | C20 | C25 | H22 | 84.4° | 180.0° |
N13 | C12 | C16 | N11 | 179.5° | 179.9° |
N13 | C12 | C16 | C17 | 179.6° | 180.0° |
N13 | C12 | N11 | C10 | 179.5° | 180.0° |
C12 | N13 | C14 | H8 | 179.9° | 180.0° |
C23 | C24 | C25 | C20 | 46.9° | 60.0° |
C23 | C24 | C25 | H19 | 120.4° | 120.0° |
C23 | C24 | C25 | H20 | 120.4° | 120.0° |
C24 | C23 | C22 | H15 | 179.9° | 60.0° |
C24 | C23 | C22 | H16 | 60.5° | 180.0° |
C24 | C23 | H17 | H18 | 119.7° | 120.0° |
C23 | C24 | H19 | H20 | 118.8° | 120.1° |
C23 | C24 | C25 | H21 | 167.7° | 60.0° |
C23 | C24 | C25 | H22 | 73.9° | 180.0° |
C12 | C16 | C17 | O18 | 180.0° | 180.0° |
C12 | C16 | C17 | N26 | 1.1° | 0.3° |
C16 | C12 | N11 | C10 | 0.2° | 0.1° |
C16 | C12 | N13 | H7 | 179.7° | 180.0° |
C16 | C17 | O18 | N26 | 178.9° | 179.7° |
C16 | C17 | O18 | C19 | 152.3° | 180.0° |
C17 | C16 | C12 | N11 | 0.9° | 0.1° |
C16 | C17 | N26 | C10 | 0.5° | 0.6° |
C17 | O18 | C19 | C20 | 141.1° | 180.0° |
O18 | C17 | N26 | C10 | 179.3° | 179.7° |
C17 | O18 | C19 | H10 | 99.8° | 60.0° |
C17 | O18 | C19 | H11 | 21.9° | 60.0° |
C19 | O18 | C17 | N26 | 28.8° | 0.3° |
O18 | C19 | C20 | H10 | 119.1° | 120.0° |
O18 | C19 | C20 | H11 | 119.1° | 120.0° |
O18 | C19 | C20 | C25 | 173.8° | 175.0° |
O18 | C19 | H10 | H11 | 122.5° | 120.0° |
O18 | C19 | C20 | H12 | 69.7° | 55.0° |
C12 | N11 | C10 | N26 | 0.5° | 0.3° |
C12 | N11 | C10 | N09 | 179.6° | 180.0° |
N11 | C12 | N13 | H7 | 0.2° | 0.1° |
C17 | N26 | C10 | N11 | 0.3° | 0.6° |
C17 | N26 | C10 | N09 | 179.3° | 179.7° |
C19 | C20 | C25 | H12 | 116.5° | 120.0° |
C19 | C20 | C25 | C24 | 88.9° | NaN° |
C20 | C19 | H10 | H11 | 122.5° | 120.0° |
C19 | C20 | C21 | H13 | 31.2° | 60.0° |
C19 | C20 | C21 | H14 | 149.7° | 60.0° |
C19 | C20 | C25 | H21 | 31.9° | 60.0° |
C19 | C20 | C25 | H22 | 150.3° | 60.0° |
C20 | C25 | C24 | H21 | 120.8° | 120.0° |
C20 | C25 | C24 | H22 | 120.8° | 120.0° |
C25 | C20 | C19 | H10 | 54.7° | 65.0° |
C25 | C20 | C19 | H11 | 67.0° | 55.0° |
C25 | C20 | C21 | H13 | 158.5° | 180.0° |
C25 | C20 | C21 | H14 | 83.0° | 60.0° |
C20 | C25 | C24 | H19 | 167.3° | 60.0° |
C20 | C25 | C24 | H20 | 73.5° | 180.0° |
C20 | C25 | H21 | H22 | 117.6° | 120.0° |
C24 | C25 | C20 | H12 | 154.6° | 60.0° |
C25 | C24 | C23 | H17 | 61.5° | 180.0° |
C25 | C24 | C23 | H18 | 178.6° | 60.0° |
C25 | C24 | H19 | H20 | 118.8° | 120.0° |
C24 | C25 | H21 | H22 | 117.5° | 120.0° |
N11 | C10 | N26 | N09 | 179.0° | 179.7° |
N11 | C10 | N09 | C08 | 172.2° | 174.4° |
N11 | C10 | N09 | H6 | 7.8° | 5.6° |
N26 | C10 | N09 | C08 | 8.7° | 5.9° |
N26 | C10 | N09 | H6 | 171.3° | 174.1° |
C10 | N09 | C08 | H6 | 180.0° | 180.0° |
C10 | N09 | C08 | C27 | 7.1° | 146.5° |
C10 | N09 | C08 | C07 | 173.5° | 33.7° |
N09 | C08 | C27 | C07 | 179.4° | 179.8° |
N09 | C08 | C27 | C04 | 179.7° | 179.8° |
N09 | C08 | C07 | C06 | 179.7° | 180.0° |
N09 | C08 | C07 | H5 | 0.3° | 0.1° |
N09 | C08 | C27 | H23 | 0.3° | 0.2° |
N03 | C02 | C04 | C27 | 58.3° | 179.5° |
N03 | C02 | C04 | O01 | 180.0° | 179.7° |
N03 | C02 | C04 | C05 | 121.3° | 0.3° |
C02 | N03 | H1 | H2 | 180.0° | 179.9° |
C08 | C27 | C04 | H23 | 180.0° | 179.6° |
C08 | C27 | C04 | C02 | 179.7° | 179.8° |
C08 | C27 | C04 | C05 | 0.1° | 0.5° |
C27 | C08 | C07 | C06 | 0.3° | 0.2° |
C27 | C08 | C07 | H5 | 179.7° | 179.7° |
C27 | C08 | N09 | H6 | 172.9° | 33.5° |
C04 | C27 | C08 | C07 | 0.2° | 0.4° |
C27 | C04 | C02 | C05 | 179.6° | 179.8° |
C27 | C04 | C02 | O01 | 121.7° | 0.2° |
C27 | C04 | C05 | C06 | 0.4° | 0.3° |
C27 | C04 | C05 | H3 | 179.6° | 179.8° |
C08 | C07 | C06 | H5 | 180.0° | 179.9° |
C08 | C07 | C06 | C05 | 0.0° | 0.0° |
C08 | C07 | C06 | H4 | 180.0° | 180.0° |
C07 | C08 | N09 | H6 | 6.5° | 146.3° |
C07 | C08 | C27 | H23 | 179.7° | 180.0° |
C02 | C04 | C05 | C06 | 180.0° | 180.0° |
C04 | C02 | N03 | H1 | 180.0° | 0.1° |
C04 | C02 | N03 | H2 | 0.0° | 180.0° |
C02 | C04 | C05 | H3 | 0.0° | 0.1° |
C02 | C04 | C27 | H23 | 0.3° | 0.2° |
O01 | C02 | C04 | C05 | 58.7° | 180.0° |
O01 | C02 | N03 | H1 | 0.0° | 179.7° |
O01 | C02 | N03 | H2 | 180.0° | 0.3° |
C04 | C05 | C06 | C07 | 0.3° | 0.0° |
C04 | C05 | C06 | H3 | 180.0° | 179.9° |
C04 | C05 | C06 | H4 | 179.7° | 180.0° |
C05 | C04 | C27 | H23 | 179.9° | 180.0° |
C07 | C06 | C05 | H4 | 180.0° | 180.0° |
C07 | C06 | C05 | H3 | 179.7° | 179.9° |
C05 | C06 | C07 | H5 | 180.0° | 179.9° |
H3 | C05 | C06 | H4 | 0.3° | 0.1° |
H4 | C06 | C07 | H5 | 0.0° | 0.1° |
H7 | N13 | C14 | H8 | 0.1° | 0.1° |
H10 | C19 | C20 | H12 | 171.2° | 175.0° |
H11 | C19 | C20 | H12 | 49.4° | 65.0° |
H12 | C20 | C21 | H13 | 83.3° | 60.0° |
H12 | C20 | C21 | H14 | 35.3° | 180.0° |
H12 | C20 | C25 | H21 | 84.6° | 180.0° |
H12 | C20 | C25 | H22 | 33.8° | 60.0° |
H13 | C21 | C22 | H15 | 69.5° | 60.0° |
H13 | C21 | C22 | H16 | 50.0° | 60.0° |
H14 | C21 | C22 | H15 | 49.1° | 180.0° |
H14 | C21 | C22 | H16 | 168.5° | 60.1° |
H15 | C22 | C23 | H17 | 60.0° | 60.0° |
H15 | C22 | C23 | H18 | 59.8° | 180.0° |
H16 | C22 | C23 | H17 | 179.4° | 59.9° |
H16 | C22 | C23 | H18 | 59.6° | 60.1° |
H17 | C23 | C24 | H19 | 58.9° | 60.1° |
H17 | C23 | C24 | H20 | 178.1° | 60.0° |
H18 | C23 | C24 | H19 | 61.0° | 179.9° |
H18 | C23 | C24 | H20 | 58.2° | 60.0° |
H19 | C24 | C25 | H21 | 71.9° | 179.9° |
H19 | C24 | C25 | H22 | 46.5° | 60.1° |
H20 | C24 | C25 | H21 | 47.3° | 60.0° |
H20 | C24 | C25 | H22 | 165.7° | 60.0° |