7SX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.37Å | 1.40Å | Aromatic |
C02 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
O12 | P09 | doub | 1.48Å | 1.53Å | |
C06 | C17 | sing | 1.41Å | 1.37Å | Aromatic |
C06 | C07 | sing | 1.46Å | 1.46Å | |
C17 | N16 | sing | 1.38Å | 1.34Å | |
O10 | P09 | sing | 1.61Å | 1.58Å | |
P09 | C08 | sing | 1.82Å | 1.87Å | |
P09 | O11 | sing | 1.61Å | 1.55Å | |
N16 | C14 | sing | 1.34Å | 1.31Å | |
C07 | C08 | sing | 1.51Å | 1.56Å | |
C07 | C13 | doub | 1.36Å | 1.41Å | |
C14 | C13 | sing | 1.41Å | 1.40Å | |
C14 | O15 | doub | 1.22Å | 1.16Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
N16 | H12 | sing | 0.97Å | 1.00Å | |
O10 | H13 | sing | 0.97Å | 0.95Å | |
O11 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 119.6° | 119.6° |
C01 | C02 | C18 | 120.7° | 119.6° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C03 | C04 | 120.3° | 120.6° |
C03 | C02 | C18 | 119.6° | 120.7° |
C02 | C03 | H4 | 119.9° | 119.8° |
C03 | C04 | C05 | 114.2° | 120.2° |
C03 | C04 | C06 | 118.6° | 119.7° |
C04 | C03 | H4 | 119.9° | 119.7° |
C02 | C18 | C17 | 122.7° | 119.7° |
C02 | C18 | H11 | 118.7° | 120.2° |
C05 | C04 | C06 | 127.2° | 120.1° |
C04 | C05 | H5 | 109.5° | 109.4° |
C04 | C05 | H6 | 109.5° | 109.5° |
C04 | C05 | H7 | 109.5° | 109.4° |
C04 | C06 | C17 | 119.8° | 119.9° |
C04 | C06 | C07 | 123.0° | 121.1° |
C18 | C17 | C06 | 119.0° | 119.4° |
C18 | C17 | N16 | 120.6° | 120.9° |
C17 | C18 | H11 | 118.7° | 120.1° |
O12 | P09 | O10 | 107.0° | 109.5° |
O12 | P09 | C08 | 113.3° | 109.4° |
O12 | P09 | O11 | 112.8° | 109.5° |
C17 | C06 | C07 | 117.2° | 119.0° |
C06 | C17 | N16 | 120.4° | 119.7° |
C06 | C07 | C08 | 122.0° | 120.8° |
C06 | C07 | C13 | 118.6° | 118.5° |
C17 | N16 | C14 | 125.7° | 120.9° |
C17 | N16 | H12 | 117.2° | 119.6° |
O10 | P09 | C08 | 105.8° | 109.5° |
O10 | P09 | O11 | 110.8° | 109.5° |
P09 | O10 | H13 | 109.5° | 114.0° |
C08 | P09 | O11 | 106.9° | 109.5° |
P09 | C08 | C07 | 105.5° | 109.5° |
P09 | C08 | H8 | 110.4° | 109.5° |
P09 | C08 | H9 | 110.5° | 109.5° |
P09 | O11 | H14 | 109.5° | 114.0° |
N16 | C14 | C13 | 118.5° | 121.7° |
N16 | C14 | O15 | 125.0° | 119.2° |
C14 | N16 | H12 | 117.2° | 119.5° |
C08 | C07 | C13 | 119.3° | 120.8° |
C07 | C08 | H8 | 110.5° | 109.4° |
C07 | C08 | H9 | 110.5° | 109.5° |
C07 | C13 | C14 | 119.5° | 120.2° |
C07 | C13 | H10 | 120.3° | 119.9° |
C13 | C14 | O15 | 116.4° | 119.1° |
C14 | C13 | H10 | 120.2° | 119.9° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C05 | H6 | 109.4° | 109.5° |
H5 | C05 | H7 | 109.5° | 109.4° |
H6 | C05 | H7 | 109.5° | 109.5° |
H8 | C08 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C18 | 178.1° | 179.7° |
C01 | C02 | C03 | C04 | 180.0° | 180.0° |
C01 | C02 | C18 | C17 | 179.2° | 179.7° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 0.0° | 0.1° |
C01 | C02 | C18 | H11 | 0.8° | 0.0° |
C02 | C03 | C04 | H4 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 178.8° | 180.0° |
C02 | C03 | C04 | C06 | 0.1° | 0.0° |
C03 | C02 | C18 | C17 | 1.2° | 0.6° |
C03 | C02 | C01 | H1 | 90.9° | 89.7° |
C03 | C02 | C01 | H2 | 149.1° | 30.3° |
C03 | C02 | C01 | H3 | 29.1° | 150.3° |
C03 | C02 | C18 | H11 | 178.8° | 179.7° |
C04 | C03 | C02 | C18 | 1.9° | 0.3° |
C03 | C04 | C05 | C06 | 178.8° | 180.0° |
C03 | C04 | C06 | C17 | 2.4° | 0.0° |
C03 | C04 | C06 | C07 | 178.8° | 179.9° |
C03 | C04 | C05 | H5 | 90.5° | 106.3° |
C03 | C04 | C05 | H6 | 149.6° | 133.6° |
C03 | C04 | C05 | H7 | 29.6° | 13.6° |
C02 | C18 | C17 | H11 | 180.0° | 179.7° |
C02 | C18 | C17 | C06 | 1.4° | 0.6° |
C02 | C18 | C17 | N16 | 178.5° | 179.7° |
C18 | C02 | C01 | H1 | 91.0° | 90.0° |
C18 | C02 | C01 | H2 | 29.0° | 150.0° |
C18 | C02 | C01 | H3 | 149.0° | 30.0° |
C18 | C02 | C03 | H4 | 178.1° | 179.8° |
C05 | C04 | C06 | C17 | 178.8° | 180.0° |
C05 | C04 | C06 | C07 | 0.0° | 0.0° |
C05 | C04 | C03 | H4 | 1.2° | 0.0° |
C04 | C05 | H5 | H6 | 120.0° | 120.0° |
C04 | C05 | H5 | H7 | 120.0° | 119.9° |
C04 | C05 | H6 | H7 | 120.0° | 120.0° |
C04 | C06 | C17 | C18 | 3.1° | 0.3° |
C04 | C06 | C17 | C07 | 178.9° | 179.9° |
C04 | C06 | C17 | N16 | 179.7° | 180.0° |
C04 | C06 | C07 | C08 | 3.9° | 0.1° |
C04 | C06 | C07 | C13 | 179.8° | 180.0° |
C06 | C04 | C03 | H4 | 179.9° | 180.0° |
C06 | C04 | C05 | H5 | 90.7° | 73.7° |
C06 | C04 | C05 | H6 | 29.3° | 46.4° |
C06 | C04 | C05 | H7 | 149.3° | 166.4° |
C18 | C17 | C06 | N16 | 177.1° | 179.8° |
C18 | C17 | C06 | C07 | 178.0° | 179.8° |
C18 | C17 | N16 | C14 | 179.5° | 179.7° |
C18 | C17 | N16 | H12 | 0.5° | 0.2° |
O12 | P09 | O10 | C08 | 121.1° | 120.0° |
O12 | P09 | O10 | O11 | 123.4° | 120.0° |
O12 | P09 | C08 | O11 | 124.9° | 120.0° |
O12 | P09 | C08 | C07 | 51.0° | 54.9° |
O12 | P09 | C08 | H8 | 170.4° | 65.0° |
O12 | P09 | C08 | H9 | 68.4° | 175.0° |
O12 | P09 | O10 | H13 | 0.0° | 60.0° |
O12 | P09 | O11 | H14 | 0.0° | 179.9° |
C06 | C17 | N16 | C14 | 2.4° | 0.1° |
C17 | C06 | C07 | C08 | 177.3° | 180.0° |
C17 | C06 | C07 | C13 | 0.9° | 0.1° |
C06 | C17 | C18 | H11 | 178.6° | 179.8° |
C06 | C17 | N16 | H12 | 177.6° | 179.9° |
C07 | C06 | C17 | N16 | 0.8° | 0.0° |
C06 | C07 | C08 | P09 | 90.0° | 172.8° |
C06 | C07 | C08 | C13 | 176.3° | 179.9° |
C06 | C07 | C13 | C14 | 2.3° | 0.1° |
C06 | C07 | C08 | H8 | 150.6° | 67.2° |
C06 | C07 | C08 | H9 | 29.4° | 52.8° |
C06 | C07 | C13 | H10 | 177.6° | 180.0° |
C17 | N16 | C14 | H12 | 180.0° | 179.9° |
C17 | N16 | C14 | C13 | 3.8° | 0.1° |
C17 | N16 | C14 | O15 | 178.6° | 180.0° |
N16 | C17 | C18 | H11 | 1.5° | 0.0° |
O10 | P09 | C08 | O11 | 118.2° | 120.0° |
O10 | P09 | C08 | C07 | 168.0° | 175.0° |
O10 | P09 | C08 | H8 | 72.7° | 55.0° |
O10 | P09 | C08 | H9 | 48.6° | 65.0° |
O10 | P09 | O11 | H14 | 120.0° | 60.0° |
P09 | C08 | C07 | H8 | 119.4° | 120.0° |
P09 | C08 | C07 | H9 | 119.4° | 120.0° |
P09 | C08 | C07 | C13 | 86.3° | 7.1° |
P09 | C08 | H8 | H9 | 121.8° | 120.0° |
C08 | P09 | O10 | H13 | 121.1° | 180.0° |
C08 | P09 | O11 | H14 | 125.2° | 60.0° |
O11 | P09 | C08 | C07 | 73.9° | 65.0° |
O11 | P09 | C08 | H8 | 45.5° | 175.0° |
O11 | P09 | C08 | H9 | 166.7° | 55.0° |
O11 | P09 | O10 | H13 | 123.4° | 60.0° |
N16 | C14 | C13 | C07 | 3.7° | 0.0° |
N16 | C14 | C13 | O15 | 177.8° | 179.9° |
N16 | C14 | C13 | H10 | 176.3° | 179.9° |
C08 | C07 | C13 | C14 | 178.8° | 179.9° |
C07 | C08 | H8 | H9 | 121.9° | 120.0° |
C08 | C07 | C13 | H10 | 1.2° | 0.1° |
C07 | C13 | C14 | H10 | 180.0° | 179.9° |
C07 | C13 | C14 | O15 | 178.6° | 180.0° |
C13 | C07 | C08 | H8 | 33.1° | 112.9° |
C13 | C07 | C08 | H9 | 154.3° | 127.1° |
C13 | C14 | N16 | H12 | 176.2° | 180.0° |
O15 | C14 | C13 | H10 | 1.5° | 0.0° |
O15 | C14 | N16 | H12 | 1.4° | 0.1° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H5 | C05 | H6 | H7 | 120.0° | 120.0° |