7K0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C1 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | O3 | sing | 1.45Å | 1.45Å | |
O3 | C4 | sing | 1.35Å | 1.35Å | |
O7 | C4 | doub | 1.21Å | 1.22Å | |
C4 | N5 | sing | 1.35Å | 1.36Å | |
N5 | C6 | sing | 1.47Å | 1.47Å | |
C6 | P13 | sing | 1.82Å | 1.82Å | |
O15 | P13 | doub | 1.48Å | 1.55Å | |
O14 | P13 | sing | 1.61Å | 1.50Å | |
P13 | N16 | sing | 1.68Å | 1.74Å | |
O30 | C28 | doub | 1.21Å | 1.25Å | |
O29 | C28 | sing | 1.34Å | 1.26Å | |
C28 | C20 | sing | 1.51Å | 1.56Å | |
C20 | N19 | sing | 1.47Å | 1.47Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
N16 | C17 | sing | 1.47Å | 1.51Å | |
N19 | C18 | sing | 1.35Å | 1.36Å | |
C18 | O27 | doub | 1.21Å | 1.22Å | |
C18 | C17 | sing | 1.51Å | 1.52Å | |
C17 | C25 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.51Å | |
C22 | C24 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C25 | N26 | sing | 1.47Å | 1.47Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
N26 | H15 | sing | 1.01Å | 1.00Å | |
N26 | H16 | sing | 1.01Å | 1.00Å | |
C6 | H18 | sing | 1.09Å | 1.10Å | |
C6 | H19 | sing | 1.09Å | 1.10Å | |
O14 | H20 | sing | 0.97Å | 0.95Å | |
N16 | H21 | sing | 1.01Å | 1.00Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
N19 | H23 | sing | 0.97Å | 1.00Å | |
C23 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C23 | H26 | sing | 1.09Å | 1.10Å | |
O29 | H27 | sing | 0.97Å | 0.95Å | |
N5 | H28 | sing | 0.97Å | 1.00Å | |
C25 | H29 | sing | 1.09Å | 1.10Å | |
C25 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 121.4° | 120.0° |
C11 | C12 | C1 | 119.9° | 120.0° |
C12 | C11 | H6 | 119.3° | 120.0° |
C11 | C12 | H7 | 120.0° | 120.0° |
C11 | C10 | C9 | 119.0° | 120.0° |
C11 | C10 | H5 | 120.5° | 120.0° |
C10 | C11 | H6 | 119.3° | 120.0° |
C12 | C1 | C2 | 119.6° | 120.0° |
C12 | C1 | C8 | 118.8° | 120.0° |
C1 | C12 | H7 | 120.1° | 120.0° |
C10 | C9 | C8 | 120.4° | 120.0° |
C10 | C9 | H4 | 119.8° | 120.0° |
C9 | C10 | H5 | 120.5° | 120.0° |
C2 | C1 | C8 | 121.6° | 120.0° |
C1 | C2 | O3 | 107.2° | 109.4° |
C1 | C2 | H1 | 110.0° | 109.5° |
C1 | C2 | H2 | 110.0° | 109.5° |
C1 | C8 | C9 | 120.5° | 120.0° |
C1 | C8 | H3 | 119.7° | 120.0° |
C9 | C8 | H3 | 119.8° | 120.0° |
C8 | C9 | H4 | 119.8° | 120.0° |
C2 | O3 | C4 | 121.7° | 117.0° |
O3 | C2 | H1 | 110.0° | 109.5° |
O3 | C2 | H2 | 110.1° | 109.4° |
O3 | C4 | O7 | 118.0° | 120.0° |
O3 | C4 | N5 | 116.9° | 120.0° |
O7 | C4 | N5 | 125.1° | 120.0° |
C4 | N5 | C6 | 123.0° | 120.0° |
C4 | N5 | H28 | 118.5° | 120.0° |
N5 | C6 | P13 | 105.9° | 109.5° |
N5 | C6 | H18 | 110.3° | 109.4° |
N5 | C6 | H19 | 110.4° | 109.5° |
C6 | N5 | H28 | 118.5° | 120.0° |
C6 | P13 | O15 | 111.7° | 109.5° |
C6 | P13 | O14 | 112.1° | 109.5° |
C6 | P13 | N16 | 100.1° | 109.4° |
P13 | C6 | H18 | 110.4° | 109.5° |
P13 | C6 | H19 | 110.3° | 109.5° |
O15 | P13 | O14 | 110.8° | 109.5° |
O15 | P13 | N16 | 110.1° | 109.5° |
O14 | P13 | N16 | 111.6° | 109.5° |
P13 | O14 | H20 | 109.5° | 114.0° |
P13 | N16 | C17 | 116.0° | 111.0° |
P13 | N16 | H21 | 107.8° | 111.0° |
O30 | C28 | O29 | 128.1° | 120.0° |
O30 | C28 | C20 | 114.0° | 120.0° |
O29 | C28 | C20 | 117.8° | 120.0° |
C28 | O29 | H27 | 109.5° | 117.0° |
C28 | C20 | N19 | 108.7° | 109.5° |
C28 | C20 | C21 | 115.6° | 109.5° |
C28 | C20 | H8 | 106.3° | 109.5° |
N19 | C20 | C21 | 112.1° | 109.4° |
C20 | N19 | C18 | 119.6° | 120.0° |
N19 | C20 | H8 | 107.2° | 109.4° |
C20 | N19 | H23 | 120.2° | 120.0° |
C20 | C21 | C22 | 116.0° | 109.5° |
C21 | C20 | H8 | 106.5° | 109.5° |
C20 | C21 | H9 | 107.8° | 109.5° |
C20 | C21 | H10 | 107.8° | 109.4° |
N16 | C17 | C18 | 112.3° | 109.5° |
N16 | C17 | C25 | 101.4° | 109.5° |
C17 | N16 | H21 | 107.8° | 110.9° |
N16 | C17 | H22 | 111.0° | 109.5° |
N19 | C18 | O27 | 121.7° | 120.0° |
N19 | C18 | C17 | 118.6° | 120.0° |
C18 | N19 | H23 | 120.2° | 120.0° |
O27 | C18 | C17 | 119.6° | 120.0° |
C18 | C17 | C25 | 110.4° | 109.4° |
C18 | C17 | H22 | 110.8° | 109.5° |
C17 | C25 | N26 | 110.0° | 109.4° |
C25 | C17 | H22 | 110.6° | 109.5° |
C17 | C25 | H29 | 109.3° | 109.5° |
C17 | C25 | H30 | 109.4° | 109.5° |
C21 | C22 | C24 | 113.9° | 109.5° |
C21 | C22 | C23 | 109.9° | 109.5° |
C22 | C21 | H9 | 107.8° | 109.5° |
C22 | C21 | H10 | 107.8° | 109.5° |
C21 | C22 | H11 | 108.2° | 109.4° |
C24 | C22 | C23 | 108.6° | 109.5° |
C24 | C22 | H11 | 108.0° | 109.5° |
C22 | C24 | H12 | 109.5° | 109.5° |
C22 | C24 | H13 | 109.5° | 109.4° |
C22 | C24 | H14 | 109.4° | 109.4° |
C23 | C22 | H11 | 108.1° | 109.5° |
C22 | C23 | H24 | 109.5° | 109.4° |
C22 | C23 | H25 | 109.4° | 109.4° |
C22 | C23 | H26 | 109.5° | 109.5° |
C25 | N26 | H15 | 109.5° | 111.0° |
C25 | N26 | H16 | 109.4° | 111.0° |
N26 | C25 | H29 | 109.3° | 109.4° |
N26 | C25 | H30 | 109.3° | 109.5° |
H1 | C2 | H2 | 109.5° | 109.5° |
H9 | C21 | H10 | 109.5° | 109.4° |
H12 | C24 | H13 | 109.5° | 109.5° |
H12 | C24 | H14 | 109.5° | 109.5° |
H13 | C24 | H14 | 109.5° | 109.5° |
H15 | N26 | H16 | 109.5° | 111.0° |
H18 | C6 | H19 | 109.5° | 109.5° |
H24 | C23 | H25 | 109.5° | 109.5° |
H24 | C23 | H26 | 109.5° | 109.5° |
H25 | C23 | H26 | 109.5° | 109.5° |
H29 | C25 | H30 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H6 | 180.0° | 179.3° |
C11 | C12 | C1 | H7 | 180.0° | 179.4° |
C12 | C11 | C10 | C9 | 1.5° | 0.3° |
C11 | C12 | C1 | C2 | 179.5° | 179.7° |
C11 | C12 | C1 | C8 | 0.4° | 0.6° |
C12 | C11 | C10 | H5 | 178.5° | 179.7° |
C10 | C11 | C12 | C1 | 0.5° | 0.7° |
C11 | C10 | C9 | H5 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 2.5° | 0.0° |
C11 | C10 | C9 | H4 | 177.5° | 179.9° |
C10 | C11 | C12 | H7 | 179.5° | 180.0° |
C12 | C1 | C2 | C8 | 179.1° | 179.7° |
C12 | C1 | C8 | C9 | 1.4° | 0.3° |
C12 | C1 | C2 | O3 | 109.3° | 90.3° |
C12 | C1 | C2 | H1 | 131.0° | 29.7° |
C12 | C1 | C2 | H2 | 10.3° | 149.8° |
C12 | C1 | C8 | H3 | 178.6° | 179.7° |
C1 | C12 | C11 | H6 | 179.5° | 179.9° |
C10 | C9 | C8 | C1 | 2.4° | 0.0° |
C10 | C9 | C8 | H4 | 180.0° | 179.9° |
C10 | C9 | C8 | H3 | 177.6° | 180.0° |
C9 | C10 | C11 | H6 | 178.5° | 179.6° |
C2 | C1 | C8 | C9 | 179.5° | 180.0° |
C1 | C2 | O3 | H1 | 119.6° | 120.0° |
C1 | C2 | O3 | H2 | 119.6° | 120.0° |
C1 | C2 | O3 | C4 | 143.3° | 180.0° |
C1 | C2 | H1 | H2 | 121.0° | 120.0° |
C2 | C1 | C8 | H3 | 0.5° | 0.0° |
C2 | C1 | C12 | H7 | 0.5° | 0.3° |
C1 | C8 | C9 | H3 | 180.0° | 180.0° |
C8 | C1 | C2 | O3 | 69.8° | 90.0° |
C8 | C1 | C2 | H1 | 49.9° | 150.0° |
C8 | C1 | C2 | H2 | 170.6° | 29.9° |
C1 | C8 | C9 | H4 | 177.6° | 179.9° |
C8 | C1 | C12 | H7 | 179.6° | 180.0° |
C8 | C9 | C10 | H5 | 177.5° | 179.9° |
C2 | O3 | C4 | O7 | 18.3° | 0.0° |
C2 | O3 | C4 | N5 | 160.6° | 180.0° |
O3 | C2 | H1 | H2 | 121.1° | 120.0° |
O3 | C4 | O7 | N5 | 178.8° | 180.0° |
O3 | C4 | N5 | C6 | 176.1° | 180.0° |
C4 | O3 | C2 | H1 | 23.7° | 60.0° |
C4 | O3 | C2 | H2 | 97.0° | 60.0° |
O3 | C4 | N5 | H28 | 3.9° | 0.1° |
O7 | C4 | N5 | C6 | 2.8° | 0.0° |
O7 | C4 | N5 | H28 | 177.2° | 180.0° |
C4 | N5 | C6 | H28 | 180.0° | 179.9° |
C4 | N5 | C6 | P13 | 148.7° | 95.0° |
C4 | N5 | C6 | H18 | 91.8° | 25.0° |
C4 | N5 | C6 | H19 | 29.3° | 144.9° |
N5 | C6 | P13 | H18 | 119.4° | 119.9° |
N5 | C6 | P13 | H19 | 119.5° | 120.0° |
N5 | C6 | P13 | O15 | 85.3° | 60.0° |
N5 | C6 | P13 | O14 | 39.8° | 60.0° |
N5 | C6 | P13 | N16 | 158.2° | 180.0° |
N5 | C6 | H18 | H19 | 121.7° | 120.0° |
C6 | P13 | O15 | O14 | 125.8° | 120.0° |
C6 | P13 | O15 | N16 | 110.3° | 120.0° |
C6 | P13 | O14 | N16 | 111.4° | 120.0° |
C6 | P13 | N16 | C17 | 134.2° | 175.4° |
P13 | C6 | H18 | H19 | 121.6° | 120.1° |
C6 | P13 | O14 | H20 | 125.6° | 60.1° |
C6 | P13 | N16 | H21 | 104.9° | 51.6° |
P13 | C6 | N5 | H28 | 31.3° | 85.0° |
O15 | P13 | O14 | N16 | 123.1° | 120.0° |
O15 | P13 | N16 | C17 | 16.4° | 64.6° |
O15 | P13 | C6 | H18 | 155.3° | 60.0° |
O15 | P13 | C6 | H19 | 34.2° | 180.0° |
O15 | P13 | O14 | H20 | 0.0° | 180.0° |
O15 | P13 | N16 | H21 | 137.4° | 171.5° |
O14 | P13 | N16 | C17 | 107.0° | 55.5° |
O14 | P13 | C6 | H18 | 79.7° | 179.9° |
O14 | P13 | C6 | H19 | 159.2° | 60.0° |
O14 | P13 | N16 | H21 | 13.9° | 68.4° |
P13 | N16 | C17 | H21 | 120.9° | 123.9° |
P13 | N16 | C17 | C18 | 83.6° | 114.5° |
P13 | N16 | C17 | C25 | 158.6° | 125.5° |
N16 | P13 | C6 | H18 | 38.7° | 60.0° |
N16 | P13 | C6 | H19 | 82.4° | 60.0° |
N16 | P13 | O14 | H20 | 123.0° | 59.9° |
P13 | N16 | C17 | H22 | 41.1° | 5.5° |
O30 | C28 | O29 | C20 | 175.6° | 179.9° |
O30 | C28 | C20 | N19 | 168.5° | 0.0° |
O30 | C28 | C20 | C21 | 64.4° | 120.0° |
O30 | C28 | C20 | H8 | 53.5° | 120.0° |
O30 | C28 | O29 | H27 | 0.0° | 0.1° |
O29 | C28 | C20 | N19 | 7.7° | 180.0° |
O29 | C28 | C20 | C21 | 119.4° | 60.1° |
O29 | C28 | C20 | H8 | 122.7° | 60.0° |
C28 | C20 | N19 | C21 | 129.0° | 120.0° |
C28 | C20 | N19 | H8 | 114.5° | 120.0° |
C28 | C20 | C21 | H8 | 117.8° | 120.1° |
C28 | C20 | N19 | C18 | 145.8° | 85.0° |
C28 | C20 | C21 | C22 | 62.1° | 175.0° |
C28 | C20 | C21 | H9 | 58.8° | 64.9° |
C28 | C20 | C21 | H10 | 176.9° | 55.0° |
C28 | C20 | N19 | H23 | 34.3° | 95.0° |
C20 | C28 | O29 | H27 | 175.6° | 180.0° |
N19 | C20 | C21 | H8 | 116.9° | 119.9° |
C20 | N19 | C18 | H23 | 180.0° | 180.0° |
C20 | N19 | C18 | O27 | 2.5° | 0.0° |
C20 | N19 | C18 | C17 | 178.4° | 180.0° |
N19 | C20 | C21 | C22 | 63.2° | 65.0° |
N19 | C20 | C21 | H9 | 175.9° | 55.1° |
N19 | C20 | C21 | H10 | 57.8° | 175.0° |
C21 | C20 | N19 | C18 | 85.2° | 155.0° |
C20 | C21 | C22 | H9 | 120.9° | 120.0° |
C20 | C21 | C22 | H10 | 121.0° | 120.0° |
C20 | C21 | C22 | C24 | 150.7° | 175.0° |
C20 | C21 | C22 | C23 | 87.2° | 65.0° |
C20 | C21 | H9 | H10 | 117.1° | 119.9° |
C20 | C21 | C22 | H11 | 30.6° | 55.0° |
C21 | C20 | N19 | H23 | 94.8° | 25.0° |
N16 | C17 | C18 | N19 | 23.2° | 180.0° |
N16 | C17 | C18 | O27 | 157.7° | 0.0° |
N16 | C17 | C18 | C25 | 112.4° | 120.0° |
N16 | C17 | C18 | H22 | 124.7° | 120.0° |
N16 | C17 | C25 | H22 | 117.8° | 120.1° |
N16 | C17 | C25 | N26 | 177.0° | 56.3° |
N16 | C17 | C25 | H29 | 56.9° | 176.2° |
N16 | C17 | C25 | H30 | 63.0° | 63.7° |
N19 | C18 | O27 | C17 | 179.1° | 180.0° |
N19 | C18 | C17 | C25 | 89.2° | 60.0° |
C18 | N19 | C20 | H8 | 31.3° | 35.0° |
N19 | C18 | C17 | H22 | 147.9° | 59.9° |
O27 | C18 | C17 | C25 | 89.9° | 120.0° |
O27 | C18 | C17 | H22 | 33.0° | 120.0° |
O27 | C18 | N19 | H23 | 177.5° | 180.0° |
C18 | C17 | C25 | H22 | 123.0° | 120.0° |
C18 | C17 | C25 | N26 | 63.9° | 176.3° |
C18 | C17 | N16 | H21 | 155.5° | 121.6° |
C17 | C18 | N19 | H23 | 1.6° | 0.0° |
C18 | C17 | C25 | H29 | 176.1° | 63.8° |
C18 | C17 | C25 | H30 | 56.2° | 56.3° |
C17 | C25 | N26 | H29 | 120.1° | 120.0° |
C17 | C25 | N26 | H30 | 120.1° | 120.0° |
C17 | C25 | N26 | H15 | 180.0° | 174.6° |
C17 | C25 | N26 | H16 | 60.0° | 61.5° |
C25 | C17 | N16 | H21 | 37.6° | 1.6° |
C17 | C25 | H29 | H30 | 119.8° | 120.1° |
C21 | C22 | C24 | C23 | 122.8° | 120.0° |
C21 | C22 | C24 | H11 | 120.2° | 120.0° |
C21 | C22 | C23 | H11 | 117.9° | 120.0° |
C22 | C21 | C20 | H8 | 179.9° | 54.9° |
C22 | C21 | H9 | H10 | 117.1° | 120.0° |
C21 | C22 | C24 | H12 | 180.0° | 60.0° |
C21 | C22 | C24 | H13 | 60.0° | 179.9° |
C21 | C22 | C24 | H14 | 60.0° | 60.0° |
C21 | C22 | C23 | H24 | 180.0° | 180.0° |
C21 | C22 | C23 | H25 | 60.0° | 60.0° |
C21 | C22 | C23 | H26 | 60.0° | 60.0° |
C24 | C22 | C23 | H11 | 116.9° | 120.0° |
C24 | C22 | C21 | H9 | 29.8° | 55.0° |
C24 | C22 | C21 | H10 | 88.3° | 65.0° |
C22 | C24 | H12 | H13 | 120.0° | 120.0° |
C22 | C24 | H12 | H14 | 120.0° | 120.0° |
C22 | C24 | H13 | H14 | 120.0° | 119.9° |
C24 | C22 | C23 | H24 | 54.8° | 60.0° |
C24 | C22 | C23 | H25 | 65.2° | 60.0° |
C24 | C22 | C23 | H26 | 174.9° | 180.0° |
C23 | C22 | C21 | H9 | 151.9° | 175.0° |
C23 | C22 | C21 | H10 | 33.7° | 55.0° |
C23 | C22 | C24 | H12 | 57.2° | 60.0° |
C23 | C22 | C24 | H13 | 177.2° | 60.1° |
C23 | C22 | C24 | H14 | 62.8° | 180.0° |
C22 | C23 | H24 | H25 | 120.0° | 120.0° |
C22 | C23 | H24 | H26 | 120.0° | 120.0° |
C22 | C23 | H25 | H26 | 120.0° | 120.0° |
C25 | N26 | H15 | H16 | 120.0° | 124.0° |
N26 | C25 | C17 | H22 | 59.2° | 63.8° |
N26 | C25 | H29 | H30 | 119.7° | 120.0° |
H3 | C8 | C9 | H4 | 2.4° | 0.1° |
H4 | C9 | C10 | H5 | 2.5° | 0.1° |
H5 | C10 | C11 | H6 | 1.5° | 0.4° |
H6 | C11 | C12 | H7 | 0.5° | 0.7° |
H8 | C20 | C21 | H9 | 59.0° | 175.0° |
H8 | C20 | C21 | H10 | 59.1° | 65.1° |
H8 | C20 | N19 | H23 | 148.7° | 145.0° |
H9 | C21 | C22 | H11 | 90.3° | 65.0° |
H10 | C21 | C22 | H11 | 151.6° | 175.0° |
H11 | C22 | C24 | H12 | 59.8° | 180.0° |
H11 | C22 | C24 | H13 | 60.2° | 60.0° |
H11 | C22 | C24 | H14 | 179.8° | 60.0° |
H11 | C22 | C23 | H24 | 62.1° | 60.1° |
H11 | C22 | C23 | H25 | 177.9° | 180.0° |
H11 | C22 | C23 | H26 | 57.9° | 60.0° |
H12 | C24 | H13 | H14 | 120.0° | 120.1° |
H15 | N26 | C25 | H29 | 59.9° | 65.5° |
H15 | N26 | C25 | H30 | 59.9° | 54.6° |
H16 | N26 | C25 | H29 | 179.9° | 58.5° |
H16 | N26 | C25 | H30 | 60.1° | 178.5° |
H18 | C6 | N5 | H28 | 88.2° | 155.0° |
H19 | C6 | N5 | H28 | 150.7° | 35.0° |
H21 | N16 | C17 | H22 | 79.9° | 118.4° |
H22 | C17 | C25 | H29 | 60.9° | 56.2° |
H22 | C17 | C25 | H30 | 179.2° | 176.2° |
H24 | C23 | H25 | H26 | 120.0° | 120.1° |