5NT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C5 | sing | 1.43Å | 1.42Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C6 | sing | 1.55Å | 1.52Å | |
C4 | N2 | sing | 1.49Å | 1.48Å | |
C6 | C7 | sing | 1.55Å | 1.52Å | |
N2 | C3 | sing | 1.48Å | 1.47Å | |
C7 | O1 | sing | 1.43Å | 1.43Å | |
C7 | C3 | sing | 1.54Å | 1.55Å | |
C3 | C2 | sing | 1.51Å | 1.51Å | |
C8 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
C8 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
C2 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
N3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
C1 | N1 | sing | 1.35Å | 1.38Å | |
C9 | C10 | sing | 1.41Å | 1.42Å | |
N1 | C | doub | 1.31Å | 1.33Å | |
C10 | O2 | doub | 1.22Å | 1.23Å | |
C10 | N4 | sing | 1.35Å | 1.38Å | |
C | N4 | sing | 1.36Å | 1.37Å | |
C | N | sing | 1.37Å | 1.34Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
N | H2 | sing | 0.97Å | 1.00Å | |
N | H3 | sing | 0.97Å | 1.00Å | |
N3 | H4 | sing | 0.97Å | 1.00Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
O1 | H8 | sing | 0.97Å | 0.95Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C4 | H11 | sing | 1.09Å | 1.10Å | |
N2 | H12 | sing | 1.01Å | 1.00Å | |
C5 | H14 | sing | 1.09Å | 1.10Å | |
C5 | H15 | sing | 1.09Å | 1.10Å | |
O | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C5 | C4 | 111.6° | 109.5° |
O | C5 | H14 | 108.9° | 109.4° |
O | C5 | H15 | 108.9° | 109.5° |
C5 | O | H16 | 109.5° | 114.1° |
C5 | C4 | C6 | 113.2° | 110.6° |
C5 | C4 | N2 | 113.0° | 110.7° |
C5 | C4 | H11 | 109.7° | 110.8° |
C4 | C5 | H14 | 108.9° | 109.5° |
C4 | C5 | H15 | 108.9° | 109.5° |
C6 | C4 | N2 | 100.7° | 103.4° |
C4 | C6 | C7 | 102.8° | 102.9° |
C4 | C6 | H9 | 111.1° | 110.7° |
C4 | C6 | H10 | 111.1° | 110.9° |
C6 | C4 | H11 | 109.6° | 110.6° |
C4 | N2 | C3 | 109.4° | 105.7° |
N2 | C4 | H11 | 110.3° | 110.5° |
C4 | N2 | H12 | 109.5° | 111.0° |
C6 | C7 | O1 | 107.4° | 110.3° |
C6 | C7 | C3 | 103.0° | 105.1° |
C6 | C7 | H7 | 112.1° | 110.4° |
C7 | C6 | H9 | 111.1° | 110.7° |
C7 | C6 | H10 | 111.1° | 110.7° |
N2 | C3 | C7 | 105.0° | 107.2° |
N2 | C3 | C2 | 110.8° | 109.9° |
N2 | C3 | H6 | 108.7° | 109.9° |
C3 | N2 | H12 | 109.5° | 111.3° |
O1 | C7 | C3 | 108.4° | 110.3° |
O1 | C7 | H7 | 113.6° | 110.3° |
C7 | O1 | H8 | 109.5° | 114.0° |
C7 | C3 | C2 | 116.3° | 109.9° |
C7 | C3 | H6 | 107.6° | 109.9° |
C3 | C7 | H7 | 111.7° | 110.3° |
C3 | C2 | C8 | 126.8° | 126.0° |
C3 | C2 | C1 | 127.2° | 126.1° |
C2 | C3 | H6 | 108.2° | 109.9° |
C2 | C8 | N3 | 108.9° | 109.5° |
C8 | C2 | C1 | 105.6° | 107.9° |
C2 | C8 | H5 | 125.6° | 125.2° |
C8 | N3 | C9 | 110.4° | 108.8° |
C8 | N3 | H4 | 124.8° | 125.6° |
N3 | C8 | H5 | 125.5° | 125.3° |
C2 | C1 | C9 | 108.9° | 106.6° |
C2 | C1 | N1 | 127.4° | 133.9° |
N3 | C9 | C1 | 106.1° | 107.2° |
N3 | C9 | C10 | 132.5° | 134.1° |
C9 | N3 | H4 | 124.8° | 125.6° |
C9 | C1 | N1 | 123.7° | 119.5° |
C1 | C9 | C10 | 121.4° | 118.7° |
C1 | N1 | C | 114.9° | 121.0° |
C9 | C10 | O2 | 128.3° | 120.7° |
C9 | C10 | N4 | 111.7° | 118.5° |
N1 | C | N4 | 123.2° | 121.8° |
N1 | C | N | 119.6° | 119.1° |
O2 | C10 | N4 | 120.0° | 120.8° |
C10 | N4 | C | 125.1° | 120.5° |
C10 | N4 | H1 | 117.5° | 119.7° |
N4 | C | N | 117.2° | 119.1° |
C | N4 | H1 | 117.5° | 119.8° |
C | N | H2 | 120.0° | 120.0° |
C | N | H3 | 120.0° | 120.0° |
H2 | N | H3 | 120.0° | 120.0° |
H9 | C6 | H10 | 109.5° | 110.6° |
H14 | C5 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C5 | C4 | H14 | 120.3° | 119.9° |
O | C5 | C4 | H15 | 120.3° | 120.0° |
O | C5 | C4 | C6 | 52.6° | 175.0° |
O | C5 | C4 | N2 | 61.1° | 71.0° |
O | C5 | C4 | H11 | 175.4° | 51.9° |
O | C5 | H14 | H15 | 119.0° | 119.9° |
C5 | C4 | C6 | N2 | 120.9° | 118.5° |
C5 | C4 | C6 | H11 | 122.9° | 123.2° |
C5 | C4 | N2 | H11 | 123.2° | 123.1° |
C5 | C4 | C6 | C7 | 164.3° | 155.8° |
C5 | C4 | N2 | C3 | 154.8° | 157.5° |
C5 | C4 | C6 | H9 | 45.4° | 85.8° |
C5 | C4 | C6 | H10 | 76.8° | 37.4° |
C5 | C4 | N2 | H12 | 85.2° | 81.7° |
C4 | C5 | H14 | H15 | 119.0° | 120.1° |
C4 | C5 | O | H16 | 180.0° | 180.0° |
C6 | C4 | N2 | H11 | 115.7° | 118.4° |
C4 | C6 | C7 | H9 | 118.9° | 118.4° |
C4 | C6 | C7 | H10 | 118.9° | 118.5° |
C6 | C4 | N2 | C3 | 33.8° | 39.0° |
C4 | C6 | C7 | O1 | 77.1° | 97.0° |
C4 | C6 | C7 | C3 | 37.2° | 22.0° |
C4 | C6 | C7 | H7 | 157.4° | 140.9° |
C4 | C6 | H9 | H10 | 123.1° | 123.4° |
C6 | C4 | N2 | H12 | 153.8° | 159.8° |
C6 | C4 | C5 | H14 | 67.7° | 55.1° |
C6 | C4 | C5 | H15 | 172.9° | 65.0° |
N2 | C4 | C6 | C7 | 43.4° | 37.3° |
C4 | N2 | C3 | H12 | 120.0° | 120.6° |
C4 | N2 | C3 | C7 | 10.9° | 25.1° |
C4 | N2 | C3 | C2 | 137.2° | 144.5° |
C4 | N2 | C3 | H6 | 104.1° | 94.4° |
N2 | C4 | C6 | H9 | 75.6° | 155.7° |
N2 | C4 | C6 | H10 | 162.3° | 81.1° |
N2 | C4 | C5 | H14 | 178.6° | 169.0° |
N2 | C4 | C5 | H15 | 59.3° | 49.0° |
C6 | C7 | C3 | N2 | 16.7° | 1.1° |
C6 | C7 | O1 | C3 | 110.7° | 115.7° |
C6 | C7 | O1 | H7 | 124.5° | 122.2° |
C6 | C7 | C3 | H7 | 120.5° | 119.0° |
C6 | C7 | C3 | C2 | 106.1° | 120.6° |
C6 | C7 | C3 | H6 | 132.4° | 118.3° |
C6 | C7 | O1 | H8 | 180.0° | 64.2° |
C7 | C6 | H9 | H10 | 123.1° | 123.1° |
C7 | C6 | C4 | H11 | 72.9° | 81.0° |
N2 | C3 | C7 | O1 | 96.9° | 120.1° |
N2 | C3 | C7 | C2 | 122.8° | 119.5° |
N2 | C3 | C7 | H6 | 115.7° | 119.5° |
N2 | C3 | C2 | H6 | 119.0° | 121.1° |
N2 | C3 | C2 | C8 | 22.1° | 23.2° |
N2 | C3 | C2 | C1 | 150.0° | 156.8° |
N2 | C3 | C7 | H7 | 137.2° | 117.9° |
C3 | N2 | C4 | H11 | 82.0° | 79.4° |
O1 | C7 | C3 | H7 | 125.9° | 122.0° |
O1 | C7 | C3 | C2 | 140.2° | 120.5° |
O1 | C7 | C3 | H6 | 18.8° | 0.6° |
O1 | C7 | C6 | H9 | 163.9° | 21.4° |
O1 | C7 | C6 | H10 | 41.7° | 144.5° |
C7 | C3 | C2 | H6 | 121.2° | 121.1° |
C7 | C3 | C2 | C8 | 97.7° | 94.6° |
C7 | C3 | C2 | C1 | 90.2° | 85.4° |
C3 | C7 | O1 | H8 | 69.3° | 179.9° |
C3 | C7 | C6 | H9 | 81.7° | 140.3° |
C3 | C7 | C6 | H10 | 156.1° | 96.6° |
C7 | C3 | N2 | H12 | 130.8° | 145.7° |
C3 | C2 | C8 | C1 | 173.5° | 180.0° |
C3 | C2 | C8 | N3 | 171.8° | 180.0° |
C3 | C2 | C1 | C9 | 171.3° | 180.0° |
C3 | C2 | C1 | N1 | 8.6° | 0.0° |
C3 | C2 | C8 | H5 | 8.2° | 0.0° |
C2 | C3 | C7 | H7 | 14.4° | 1.6° |
C2 | C3 | N2 | H12 | 102.9° | 94.8° |
C2 | C8 | N3 | H5 | 180.0° | 180.0° |
C2 | C8 | N3 | C9 | 0.7° | 0.0° |
C8 | C2 | C1 | C9 | 2.1° | 0.0° |
C8 | C2 | C1 | N1 | 177.9° | 180.0° |
C2 | C8 | N3 | H4 | 179.4° | 180.0° |
C8 | C2 | C3 | H6 | 141.1° | 144.3° |
N3 | C8 | C2 | C1 | 1.7° | 0.0° |
C8 | N3 | C9 | H4 | 180.0° | 180.0° |
C8 | N3 | C9 | C1 | 0.7° | 0.0° |
C8 | N3 | C9 | C10 | 179.1° | 180.0° |
C2 | C1 | C9 | N3 | 1.7° | 0.0° |
C2 | C1 | C9 | N1 | 180.0° | 180.0° |
C2 | C1 | C9 | C10 | 178.1° | 180.0° |
C2 | C1 | N1 | C | 179.5° | 179.7° |
C1 | C2 | C8 | H5 | 178.4° | 180.0° |
C1 | C2 | C3 | H6 | 30.9° | 35.7° |
N3 | C9 | C1 | C10 | 179.8° | 179.9° |
N3 | C9 | C1 | N1 | 178.3° | 180.0° |
N3 | C9 | C10 | O2 | 5.0° | 0.1° |
N3 | C9 | C10 | N4 | 178.2° | 179.7° |
C9 | N3 | C8 | H5 | 179.3° | 180.0° |
C9 | C1 | N1 | C | 0.4° | 0.3° |
C1 | C9 | C10 | O2 | 174.7° | 180.0° |
C1 | C9 | C10 | N4 | 2.1° | 0.2° |
C1 | C9 | N3 | H4 | 179.3° | 180.0° |
N1 | C1 | C9 | C10 | 1.8° | 0.0° |
C1 | N1 | C | N4 | 0.6° | 0.3° |
C1 | N1 | C | N | 178.8° | 179.7° |
C9 | C10 | O2 | N4 | 176.6° | 179.8° |
C9 | C10 | N4 | C | 1.1° | 0.2° |
C9 | C10 | N4 | H1 | 178.9° | 179.7° |
C10 | C9 | N3 | H4 | 0.9° | 0.0° |
N1 | C | N4 | C10 | 0.1° | 0.1° |
N1 | C | N4 | N | 178.3° | 180.0° |
N1 | C | N4 | H1 | 179.8° | 180.0° |
N1 | C | N | H2 | 0.0° | 180.0° |
N1 | C | N | H3 | 180.0° | 0.0° |
O2 | C10 | N4 | C | 175.9° | 180.0° |
O2 | C10 | N4 | H1 | 4.0° | 0.1° |
C10 | N4 | C | H1 | 180.0° | 179.9° |
C10 | N4 | C | N | 178.4° | 180.0° |
N4 | C | N | H2 | 178.3° | 0.0° |
N4 | C | N | H3 | 1.7° | 180.0° |
N | C | N4 | H1 | 1.5° | 0.0° |
C | N | H2 | H3 | 180.0° | 180.0° |
H4 | N3 | C8 | H5 | 0.6° | 0.0° |
H6 | C3 | C7 | H7 | 107.1° | 122.6° |
H6 | C3 | N2 | H12 | 15.9° | 26.3° |
H7 | C7 | O1 | H8 | 55.5° | 58.0° |
H7 | C7 | C6 | H9 | 38.5° | 100.7° |
H7 | C7 | C6 | H10 | 83.7° | 22.3° |
H9 | C6 | C4 | H11 | 168.2° | 37.4° |
H10 | C6 | C4 | H11 | 46.1° | 160.6° |
H11 | C4 | N2 | H12 | 38.0° | 41.4° |
H11 | C4 | C5 | H14 | 55.1° | 68.0° |
H11 | C4 | C5 | H15 | 64.3° | 171.9° |
H14 | C5 | O | H16 | 59.7° | 60.0° |
H15 | C5 | O | H16 | 59.7° | 60.0° |