N6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C2 | sing | 1.38Å | 1.47Å | |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N4 | sing | 1.35Å | 1.53Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.30Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.30Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.27Å | Aromatic |
| C7 | O1 | sing | 1.43Å | 1.47Å | |
| C7 | C8 | sing | 1.54Å | 1.45Å | |
| C7 | C6 | sing | 1.54Å | 1.43Å | |
| N5 | C6 | sing | 1.47Å | 1.42Å | |
| O2 | C8 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.54Å | 1.47Å | |
| C6 | O3 | sing | 1.44Å | 1.59Å | |
| C9 | O3 | sing | 1.44Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.47Å | |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | P1 | sing | 1.61Å | 1.65Å | |
| O5 | P1 | doub | 1.48Å | 1.46Å | |
| O7 | P1 | sing | 1.61Å | 1.65Å | |
| O7 | P2 | sing | 1.61Å | 1.65Å | |
| P1 | O6 | sing | 1.61Å | 1.45Å | |
| O9 | P2 | doub | 1.48Å | 1.46Å | |
| P2 | O10 | sing | 1.61Å | 1.65Å | |
| P2 | O8 | sing | 1.61Å | 1.47Å | |
| O10 | P3 | sing | 1.61Å | 1.66Å | |
| O12 | P3 | doub | 1.48Å | 1.46Å | |
| P3 | O13 | sing | 1.61Å | 1.47Å | |
| P3 | O11 | sing | 1.61Å | 1.47Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å | |
| O8 | H16 | sing | 0.97Å | 0.95Å | |
| O11 | H17 | sing | 0.97Å | 0.95Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | C2 | 119.9° | 120.0° |
| N3 | C11 | H9 | 109.5° | 109.4° |
| N3 | C11 | H10 | 109.5° | 109.5° |
| N3 | C11 | H11 | 109.5° | 109.5° |
| C11 | N3 | H12 | 106.8° | 120.0° |
| N3 | C2 | N1 | 119.6° | 120.8° |
| N3 | C2 | C1 | 121.7° | 120.8° |
| C2 | N3 | H12 | 106.8° | 120.0° |
| N1 | C2 | C1 | 118.6° | 118.4° |
| C2 | N1 | C3 | 121.5° | 121.2° |
| C2 | C1 | N4 | 137.1° | 134.7° |
| C2 | C1 | C4 | 118.3° | 118.2° |
| N1 | C3 | N2 | 120.2° | 122.4° |
| N1 | C3 | H1 | 119.9° | 118.8° |
| N4 | C1 | C4 | 104.7° | 107.1° |
| C1 | N4 | C5 | 105.4° | 109.5° |
| C1 | C4 | N2 | 118.2° | 119.0° |
| C1 | C4 | N5 | 102.8° | 106.0° |
| N4 | C5 | N5 | 104.8° | 110.0° |
| N4 | C5 | H2 | 127.6° | 125.0° |
| C3 | N2 | C4 | 123.2° | 120.7° |
| N2 | C3 | H1 | 119.9° | 118.8° |
| N2 | C4 | N5 | 139.1° | 135.0° |
| C4 | N5 | C5 | 122.4° | 107.5° |
| C4 | N5 | C6 | 122.0° | 126.2° |
| C5 | N5 | C6 | 115.5° | 126.3° |
| N5 | C5 | H2 | 127.6° | 125.1° |
| O1 | C7 | C8 | 109.6° | 110.5° |
| O1 | C7 | C6 | 107.4° | 110.5° |
| O1 | C7 | H4 | 110.2° | 110.4° |
| C7 | O1 | H13 | 109.5° | 114.0° |
| C8 | C7 | C6 | 108.2° | 104.1° |
| C7 | C8 | O2 | 108.8° | 110.5° |
| C7 | C8 | C9 | 106.4° | 104.0° |
| C8 | C7 | H4 | 110.5° | 110.6° |
| C7 | C8 | H5 | 110.1° | 110.6° |
| C7 | C6 | N5 | 111.2° | 110.5° |
| C7 | C6 | O3 | 107.5° | 104.8° |
| C7 | C6 | H3 | 109.8° | 110.4° |
| C6 | C7 | H4 | 110.8° | 110.5° |
| N5 | C6 | O3 | 110.7° | 110.4° |
| N5 | C6 | H3 | 109.9° | 110.4° |
| O2 | C8 | C9 | 111.5° | 110.5° |
| O2 | C8 | H5 | 110.1° | 110.6° |
| C8 | O2 | H14 | 109.5° | 114.0° |
| C8 | C9 | O3 | 105.0° | 104.8° |
| C8 | C9 | C10 | 113.3° | 110.4° |
| C9 | C8 | H5 | 109.9° | 110.5° |
| C8 | C9 | H6 | 109.0° | 110.4° |
| C6 | O3 | C9 | 101.7° | 105.3° |
| O3 | C6 | H3 | 107.7° | 110.3° |
| O3 | C9 | C10 | 112.6° | 110.4° |
| O3 | C9 | H6 | 107.9° | 110.4° |
| C9 | C10 | O4 | 104.3° | 109.5° |
| C10 | C9 | H6 | 108.9° | 110.4° |
| C9 | C10 | H7 | 110.7° | 109.5° |
| C9 | C10 | H8 | 110.7° | 109.5° |
| C10 | O4 | P1 | 119.1° | 123.0° |
| O4 | C10 | H7 | 110.8° | 109.5° |
| O4 | C10 | H8 | 110.7° | 109.5° |
| O4 | P1 | O5 | 112.3° | 109.4° |
| O4 | P1 | O7 | 111.5° | 109.5° |
| O4 | P1 | O6 | 110.7° | 109.5° |
| O5 | P1 | O7 | 110.1° | 109.5° |
| O5 | P1 | O6 | 102.2° | 109.5° |
| P1 | O7 | P2 | 116.3° | 134.0° |
| O7 | P1 | O6 | 109.6° | 109.5° |
| O7 | P2 | O9 | 112.6° | 109.4° |
| O7 | P2 | O10 | 108.1° | 109.5° |
| O7 | P2 | O8 | 109.4° | 109.5° |
| P1 | O6 | H15 | 109.5° | 114.0° |
| O9 | P2 | O10 | 113.4° | 109.5° |
| O9 | P2 | O8 | 102.6° | 109.5° |
| O10 | P2 | O8 | 110.5° | 109.5° |
| P2 | O10 | P3 | 120.7° | 134.0° |
| P2 | O8 | H16 | 109.5° | 114.0° |
| O10 | P3 | O12 | 114.8° | 109.5° |
| O10 | P3 | O13 | 113.1° | 109.5° |
| O10 | P3 | O11 | 114.2° | 109.5° |
| O12 | P3 | O13 | 104.1° | 109.4° |
| O12 | P3 | O11 | 105.5° | 109.5° |
| O13 | P3 | O11 | 104.0° | 109.5° |
| P3 | O13 | H18 | 109.5° | 114.0° |
| P3 | O11 | H17 | 109.5° | 114.0° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N3 | C2 | H12 | 121.5° | 179.9° |
| C11 | N3 | C2 | N1 | 3.6° | 0.0° |
| C11 | N3 | C2 | C1 | 176.4° | 180.0° |
| N3 | C11 | H9 | H10 | 120.0° | 120.0° |
| N3 | C11 | H9 | H11 | 120.0° | 120.0° |
| N3 | C11 | H10 | H11 | 120.0° | 120.0° |
| N3 | C2 | N1 | C1 | 180.0° | 180.0° |
| N3 | C2 | N1 | C3 | 179.3° | 180.0° |
| N3 | C2 | C1 | N4 | 0.1° | 0.0° |
| N3 | C2 | C1 | C4 | 179.8° | 179.7° |
| C2 | N3 | C11 | H9 | 180.0° | 60.0° |
| C2 | N3 | C11 | H10 | 60.0° | 59.9° |
| C2 | N3 | C11 | H11 | 60.0° | 180.0° |
| N1 | C2 | C1 | N4 | 179.9° | 180.0° |
| N1 | C2 | C1 | C4 | 0.2° | 0.3° |
| C2 | N1 | C3 | N2 | 1.8° | 0.4° |
| C2 | N1 | C3 | H1 | 178.2° | 179.9° |
| N1 | C2 | N3 | H12 | 125.1° | 179.9° |
| C1 | C2 | N1 | C3 | 0.7° | 0.0° |
| C2 | C1 | N4 | C4 | 179.7° | 179.7° |
| C2 | C1 | N4 | C5 | 179.8° | 179.8° |
| C2 | C1 | C4 | N2 | 0.1° | 0.2° |
| C2 | C1 | C4 | N5 | 179.8° | 179.8° |
| C1 | C2 | N3 | H12 | 54.9° | 0.1° |
| N1 | C3 | N2 | H1 | 180.0° | 179.5° |
| N1 | C3 | N2 | C4 | 2.0° | 0.5° |
| N4 | C1 | C4 | N2 | 179.8° | 180.0° |
| N4 | C1 | C4 | N5 | 0.0° | 0.0° |
| C1 | N4 | C5 | N5 | 0.2° | 0.1° |
| C1 | N4 | C5 | H2 | 179.7° | 179.9° |
| C4 | C1 | N4 | C5 | 0.2° | 0.0° |
| C1 | C4 | N2 | C3 | 1.0° | 0.2° |
| C1 | C4 | N2 | N5 | 179.8° | 179.9° |
| C1 | C4 | N5 | C5 | 0.1° | 0.1° |
| C1 | C4 | N5 | C6 | 177.1° | 180.0° |
| N4 | C5 | N5 | C4 | 0.3° | 0.1° |
| N4 | C5 | N5 | H2 | 180.0° | 179.9° |
| N4 | C5 | N5 | C6 | 177.5° | 180.0° |
| C3 | N2 | C4 | N5 | 179.2° | 179.9° |
| N2 | C4 | N5 | C5 | 180.0° | 180.0° |
| N2 | C4 | N5 | C6 | 3.0° | 0.1° |
| C4 | N2 | C3 | H1 | 178.0° | 180.0° |
| C4 | N5 | C5 | C6 | 177.2° | 179.9° |
| C4 | N5 | C6 | C7 | 114.7° | 88.2° |
| C4 | N5 | C6 | O3 | 125.9° | 156.4° |
| C4 | N5 | C5 | H2 | 179.7° | 180.0° |
| C4 | N5 | C6 | H3 | 7.1° | 34.2° |
| C5 | N5 | C6 | C7 | 68.1° | 91.9° |
| C5 | N5 | C6 | O3 | 51.3° | 23.5° |
| C5 | N5 | C6 | H3 | 170.1° | 145.7° |
| O1 | C7 | C8 | C6 | 116.8° | 118.6° |
| O1 | C7 | C8 | H4 | 121.7° | 122.6° |
| O1 | C7 | C6 | H4 | 120.5° | 122.5° |
| O1 | C7 | C6 | N5 | 136.5° | 98.5° |
| O1 | C7 | C8 | O2 | 35.3° | 0.0° |
| O1 | C7 | C8 | C9 | 85.0° | 118.7° |
| O1 | C7 | C6 | O3 | 102.2° | 142.6° |
| O1 | C7 | C6 | H3 | 14.7° | 23.8° |
| O1 | C7 | C8 | H5 | 156.1° | 122.7° |
| C8 | C7 | C6 | H4 | 121.3° | 118.8° |
| C8 | C7 | C6 | N5 | 105.3° | 142.8° |
| C7 | C8 | O2 | C9 | 117.0° | 114.6° |
| C7 | C8 | O2 | H5 | 120.8° | 122.8° |
| C7 | C8 | C9 | H5 | 119.1° | 118.7° |
| C8 | C7 | C6 | O3 | 16.1° | 24.0° |
| C7 | C8 | C9 | O3 | 34.1° | 24.0° |
| C7 | C8 | C9 | C10 | 157.3° | 142.8° |
| C8 | C7 | C6 | H3 | 132.9° | 94.8° |
| C7 | C8 | C9 | H6 | 81.3° | 94.9° |
| C8 | C7 | O1 | H13 | 180.0° | 61.4° |
| C7 | C8 | O2 | H14 | 180.0° | 61.5° |
| C7 | C6 | N5 | O3 | 119.4° | 115.4° |
| C7 | C6 | N5 | H3 | 121.8° | 122.4° |
| C6 | C7 | C8 | O2 | 152.1° | 118.6° |
| C6 | C7 | C8 | C9 | 31.9° | 0.0° |
| C7 | C6 | O3 | H3 | 118.2° | 118.9° |
| C7 | C6 | O3 | C9 | 4.6° | 40.5° |
| C6 | C7 | C8 | H5 | 87.1° | 118.6° |
| C6 | C7 | O1 | H13 | 62.6° | 176.1° |
| N5 | C6 | O3 | H3 | 120.1° | 122.2° |
| N5 | C6 | O3 | C9 | 126.3° | 159.4° |
| C6 | N5 | C5 | H2 | 2.5° | 0.1° |
| N5 | C6 | C7 | H4 | 16.0° | 24.0° |
| O2 | C8 | C9 | H5 | 122.4° | 122.7° |
| O2 | C8 | C9 | O3 | 152.6° | 142.6° |
| O2 | C8 | C9 | C10 | 84.2° | 98.5° |
| O2 | C8 | C7 | H4 | 86.4° | 122.6° |
| O2 | C8 | C9 | H6 | 37.2° | 23.8° |
| C8 | C9 | O3 | C6 | 23.1° | 40.5° |
| C8 | C9 | O3 | C10 | 123.7° | 118.9° |
| C8 | C9 | O3 | H6 | 116.1° | 118.8° |
| C8 | C9 | C10 | H6 | 121.4° | 122.3° |
| C8 | C9 | C10 | O4 | 138.7° | 175.0° |
| C9 | C8 | C7 | H4 | 153.4° | 118.7° |
| C8 | C9 | C10 | H7 | 19.5° | 55.0° |
| C8 | C9 | C10 | H8 | 102.1° | 65.0° |
| C9 | C8 | O2 | H14 | 63.0° | 176.1° |
| C6 | O3 | C9 | C10 | 146.8° | 159.4° |
| O3 | C6 | C7 | H4 | 137.3° | 94.8° |
| C6 | O3 | C9 | H6 | 93.0° | 78.3° |
| O3 | C9 | C10 | H6 | 119.6° | 122.3° |
| O3 | C9 | C10 | O4 | 102.3° | 69.6° |
| C9 | O3 | C6 | H3 | 113.6° | 78.3° |
| O3 | C9 | C8 | H5 | 85.0° | 94.7° |
| O3 | C9 | C10 | H7 | 138.5° | 170.4° |
| O3 | C9 | C10 | H8 | 16.8° | 50.4° |
| C9 | C10 | O4 | H7 | 119.2° | 120.0° |
| C9 | C10 | O4 | H8 | 119.2° | 120.0° |
| C9 | C10 | O4 | P1 | 164.1° | 180.0° |
| C10 | C9 | C8 | H5 | 38.2° | 24.2° |
| C9 | C10 | H7 | H8 | 122.4° | 120.0° |
| C10 | O4 | P1 | O5 | 87.3° | 55.0° |
| C10 | O4 | P1 | O7 | 36.9° | 175.0° |
| C10 | O4 | P1 | O6 | 159.2° | 65.0° |
| O4 | C10 | C9 | H6 | 17.3° | 52.7° |
| O4 | C10 | H7 | H8 | 122.4° | 120.0° |
| O4 | P1 | O5 | O7 | 125.0° | 120.0° |
| O4 | P1 | O5 | O6 | 118.6° | 120.0° |
| O4 | P1 | O7 | O6 | 122.9° | 120.0° |
| O4 | P1 | O7 | P2 | 170.6° | 160.0° |
| P1 | O4 | C10 | H7 | 76.7° | 60.0° |
| P1 | O4 | C10 | H8 | 45.0° | 60.0° |
| O4 | P1 | O6 | H15 | 119.8° | 60.0° |
| O5 | P1 | O7 | O6 | 111.6° | 120.0° |
| O5 | P1 | O7 | P2 | 64.0° | 40.0° |
| O5 | P1 | O6 | H15 | 0.0° | 180.0° |
| P1 | O7 | P2 | O9 | 174.7° | 40.0° |
| P1 | O7 | P2 | O10 | 48.6° | 160.0° |
| P1 | O7 | P2 | O8 | 71.9° | 80.0° |
| O7 | P1 | O6 | H15 | 116.8° | 60.0° |
| P2 | O7 | P1 | O6 | 47.6° | 80.0° |
| O7 | P2 | O9 | O10 | 123.3° | 120.0° |
| O7 | P2 | O9 | O8 | 117.5° | 120.0° |
| O7 | P2 | O10 | O8 | 119.7° | 120.0° |
| O7 | P2 | O10 | P3 | 106.4° | 165.0° |
| O7 | P2 | O8 | H16 | 119.8° | 60.0° |
| O9 | P2 | O10 | O8 | 114.6° | 120.0° |
| O9 | P2 | O10 | P3 | 127.9° | 45.0° |
| O9 | P2 | O8 | H16 | 0.0° | 180.0° |
| P2 | O10 | P3 | O12 | 138.3° | 45.0° |
| P2 | O10 | P3 | O13 | 19.0° | 165.0° |
| P2 | O10 | P3 | O11 | 99.6° | 75.0° |
| O10 | P2 | O8 | H16 | 121.2° | 60.0° |
| O8 | P2 | O10 | P3 | 13.3° | 75.0° |
| O10 | P3 | O12 | O13 | 124.2° | 120.0° |
| O10 | P3 | O12 | O11 | 126.6° | 120.0° |
| O10 | P3 | O13 | O11 | 124.4° | 120.0° |
| O10 | P3 | O11 | H17 | 127.1° | 60.0° |
| O10 | P3 | O13 | H18 | 125.3° | 180.0° |
| O12 | P3 | O13 | O11 | 110.3° | 120.0° |
| O12 | P3 | O11 | H17 | 0.0° | 179.9° |
| O12 | P3 | O13 | H18 | 0.0° | 60.0° |
| O13 | P3 | O11 | H17 | 109.2° | 60.0° |
| O11 | P3 | O13 | H18 | 110.3° | 60.0° |
| H3 | C6 | C7 | H4 | 105.8° | 146.4° |
| H4 | C7 | C8 | H5 | 34.4° | 0.1° |
| H4 | C7 | O1 | H13 | 58.2° | 61.3° |
| H5 | C8 | C9 | H6 | 159.6° | 146.4° |
| H5 | C8 | O2 | H14 | 59.2° | 61.3° |
| H6 | C9 | C10 | H7 | 101.9° | 67.3° |
| H6 | C9 | C10 | H8 | 136.5° | 172.7° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H9 | C11 | N3 | H12 | 58.5° | 120.1° |
| H10 | C11 | N3 | H12 | 61.5° | 119.9° |
| H11 | C11 | N3 | H12 | 178.5° | 0.1° |
