GEP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.54Å | |
N1 | C6 | sing | 1.47Å | 1.54Å | |
N1 | C7 | sing | 1.47Å | 1.53Å | |
N1 | C8 | sing | 1.47Å | 1.55Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C7 | H73 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.51Å | 1.50Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | N16 | sing | 1.40Å | 1.48Å | |
C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.10Å | |
N16 | C17 | sing | 1.35Å | 1.39Å | |
N16 | HN6 | sing | 0.97Å | 1.02Å | |
C17 | O18 | doub | 1.21Å | 1.22Å | |
C17 | C19 | sing | 1.51Å | 1.51Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C19 | H191 | sing | 1.09Å | 1.12Å | |
C19 | H192 | sing | 1.09Å | 1.12Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C20 | H201 | sing | 1.09Å | 1.12Å | |
C20 | H202 | sing | 1.09Å | 1.11Å | |
C21 | C22 | sing | 1.51Å | 1.53Å | |
C21 | H211 | sing | 1.09Å | 1.12Å | |
C21 | H212 | sing | 1.09Å | 1.11Å | |
C22 | O23 | sing | 1.34Å | 1.25Å | |
C22 | O24 | doub | 1.21Å | 1.25Å | |
O23 | HO3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 109.5° | 109.8° |
C2 | N1 | C7 | 109.1° | 109.4° |
C2 | N1 | C8 | 110.4° | 109.4° |
N1 | C2 | C3 | 109.7° | 109.6° |
N1 | C2 | H21 | 112.1° | 109.5° |
N1 | C2 | H22 | 112.1° | 109.4° |
C6 | N1 | C7 | 110.1° | 109.4° |
C6 | N1 | C8 | 110.4° | 109.4° |
N1 | C6 | C5 | 111.1° | 109.6° |
N1 | C6 | H61 | 111.7° | 109.4° |
N1 | C6 | H62 | 111.7° | 109.4° |
C7 | N1 | C8 | 107.3° | 109.4° |
N1 | C7 | H71 | 109.1° | 109.5° |
N1 | C7 | H72 | 112.3° | 109.5° |
N1 | C7 | H73 | 112.4° | 109.5° |
N1 | C8 | C9 | 113.1° | 109.5° |
N1 | C8 | H81 | 110.8° | 109.5° |
N1 | C8 | H82 | 110.9° | 109.5° |
C3 | C2 | H21 | 112.1° | 109.5° |
C3 | C2 | H22 | 112.1° | 109.4° |
C2 | C3 | C4 | 111.2° | 109.3° |
C2 | C3 | H31 | 111.6° | 109.5° |
C2 | C3 | H32 | 111.6° | 109.5° |
H21 | C2 | H22 | 98.3° | 109.4° |
C4 | C3 | H31 | 111.6° | 109.5° |
C4 | C3 | H32 | 111.5° | 109.5° |
C3 | C4 | C5 | 112.4° | 109.1° |
C3 | C4 | H41 | 111.2° | 109.5° |
C3 | C4 | H42 | 111.1° | 109.5° |
H31 | C3 | H32 | 98.8° | 109.6° |
C5 | C4 | H41 | 111.1° | 109.5° |
C5 | C4 | H42 | 111.1° | 109.6° |
C4 | C5 | C6 | 113.4° | 109.3° |
C4 | C5 | H51 | 110.8° | 109.5° |
C4 | C5 | H52 | 110.8° | 109.5° |
H41 | C4 | H42 | 99.2° | 109.6° |
C6 | C5 | H51 | 110.8° | 109.5° |
C6 | C5 | H52 | 110.8° | 109.5° |
C5 | C6 | H61 | 111.6° | 109.5° |
C5 | C6 | H62 | 111.6° | 109.5° |
H51 | C5 | H52 | 99.5° | 109.5° |
H61 | C6 | H62 | 98.8° | 109.3° |
H71 | C7 | H72 | 112.3° | 109.4° |
H71 | C7 | H73 | 112.4° | 109.5° |
H72 | C7 | H73 | 98.0° | 109.5° |
C9 | C8 | H81 | 110.9° | 109.5° |
C9 | C8 | H82 | 110.9° | 109.4° |
C8 | C9 | C10 | 107.2° | 109.5° |
C8 | C9 | H91 | 113.0° | 109.5° |
C8 | C9 | H92 | 113.0° | 109.5° |
H81 | C8 | H82 | 99.5° | 109.4° |
C10 | C9 | H91 | 113.1° | 109.4° |
C10 | C9 | H92 | 113.1° | 109.4° |
C9 | C10 | C11 | 120.5° | 119.9° |
C9 | C10 | C15 | 121.0° | 119.9° |
H91 | C9 | H92 | 97.4° | 109.5° |
C11 | C10 | C15 | 118.5° | 120.1° |
C10 | C11 | C12 | 121.0° | 120.1° |
C10 | C11 | H11 | 119.1° | 120.0° |
C10 | C15 | C14 | 121.1° | 120.1° |
C10 | C15 | H15 | 118.8° | 120.0° |
C12 | C11 | H11 | 119.9° | 119.9° |
C11 | C12 | C13 | 120.7° | 119.9° |
C11 | C12 | H12 | 119.6° | 120.1° |
C13 | C12 | H12 | 119.7° | 120.0° |
C12 | C13 | C14 | 118.2° | 119.9° |
C12 | C13 | N16 | 121.4° | 120.1° |
C14 | C13 | N16 | 120.1° | 120.0° |
C13 | C14 | C15 | 120.4° | 119.9° |
C13 | C14 | H14 | 119.7° | 120.0° |
C13 | N16 | C17 | 122.8° | 120.0° |
C13 | N16 | HN6 | 121.9° | 120.0° |
C15 | C14 | H14 | 119.9° | 120.0° |
C14 | C15 | H15 | 120.1° | 120.0° |
C17 | N16 | HN6 | 115.3° | 120.0° |
N16 | C17 | O18 | 120.9° | 120.0° |
N16 | C17 | C19 | 120.1° | 120.0° |
O18 | C17 | C19 | 119.0° | 120.0° |
C17 | C19 | C20 | 112.4° | 109.5° |
C17 | C19 | H191 | 111.1° | 109.4° |
C17 | C19 | H192 | 111.1° | 109.4° |
C20 | C19 | H191 | 111.1° | 109.5° |
C20 | C19 | H192 | 111.1° | 109.5° |
C19 | C20 | C21 | 111.9° | 109.5° |
C19 | C20 | H201 | 111.3° | 109.5° |
C19 | C20 | H202 | 111.3° | 109.5° |
H191 | C19 | H192 | 99.2° | 109.5° |
C21 | C20 | H201 | 111.3° | 109.4° |
C21 | C20 | H202 | 111.3° | 109.5° |
C20 | C21 | C22 | 113.1° | 109.5° |
C20 | C21 | H211 | 110.8° | 109.5° |
C20 | C21 | H212 | 110.8° | 109.5° |
H201 | C20 | H202 | 99.1° | 109.5° |
C22 | C21 | H211 | 110.9° | 109.5° |
C22 | C21 | H212 | 110.9° | 109.5° |
C21 | C22 | O23 | 119.3° | 120.0° |
C21 | C22 | O24 | 117.9° | 120.0° |
H211 | C21 | H212 | 99.5° | 109.5° |
O23 | C22 | O24 | 122.8° | 120.0° |
C22 | O23 | HO3 | 119.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | C7 | 119.9° | 120.1° |
C2 | N1 | C6 | C8 | 121.7° | 120.1° |
C2 | N1 | C7 | C8 | 119.6° | 119.8° |
N1 | C2 | C3 | H21 | 125.2° | 120.1° |
N1 | C2 | C3 | H22 | 125.3° | 120.0° |
N1 | C2 | H21 | H22 | 118.0° | 119.9° |
N1 | C2 | C3 | C4 | 60.0° | 59.9° |
N1 | C2 | C3 | H31 | 174.7° | 179.8° |
N1 | C2 | C3 | H32 | 65.2° | 60.0° |
C2 | N1 | C6 | C5 | 56.5° | 63.1° |
C2 | N1 | C6 | H61 | 178.3° | 57.0° |
C2 | N1 | C6 | H62 | 68.7° | 176.8° |
C2 | N1 | C7 | H71 | 180.0° | 179.6° |
C2 | N1 | C7 | H72 | 54.7° | 59.6° |
C2 | N1 | C7 | H73 | 54.7° | 60.4° |
C2 | N1 | C8 | C9 | 75.8° | 59.7° |
C2 | N1 | C8 | H81 | 158.9° | 179.8° |
C2 | N1 | C8 | H82 | 49.5° | 60.2° |
C6 | N1 | C7 | C8 | 120.3° | 119.9° |
C6 | N1 | C2 | C3 | 61.5° | 63.1° |
C6 | N1 | C2 | H21 | 63.8° | 176.8° |
C6 | N1 | C2 | H22 | 173.2° | 56.9° |
N1 | C6 | C5 | C4 | 50.5° | 60.0° |
N1 | C6 | C5 | H61 | 125.3° | 120.1° |
N1 | C6 | C5 | H62 | 125.3° | 120.1° |
N1 | C6 | C5 | H51 | 175.8° | 179.9° |
N1 | C6 | C5 | H52 | 74.7° | 60.0° |
N1 | C6 | H61 | H62 | 117.6° | 119.8° |
C6 | N1 | C7 | H71 | 59.8° | 60.0° |
C6 | N1 | C7 | H72 | 65.4° | 180.0° |
C6 | N1 | C7 | H73 | 174.8° | 60.0° |
C6 | N1 | C8 | C9 | 45.4° | 179.9° |
C6 | N1 | C8 | H81 | 79.9° | 59.8° |
C6 | N1 | C8 | H82 | 170.6° | 60.2° |
C7 | N1 | C2 | C3 | 59.0° | 57.0° |
C7 | N1 | C2 | H21 | 175.7° | 63.1° |
C7 | N1 | C2 | H22 | 66.2° | 177.0° |
C7 | N1 | C6 | C5 | 63.4° | 57.0° |
C7 | N1 | C6 | H61 | 61.8° | 177.1° |
C7 | N1 | C6 | H62 | 171.3° | 63.2° |
N1 | C7 | H71 | H72 | 125.2° | 120.0° |
N1 | C7 | H71 | H73 | 125.3° | 120.0° |
N1 | C7 | H72 | H73 | 118.3° | 120.0° |
C7 | N1 | C8 | C9 | 165.4° | 60.0° |
C7 | N1 | C8 | H81 | 40.2° | 60.0° |
C7 | N1 | C8 | H82 | 69.3° | 180.0° |
C8 | N1 | C2 | C3 | 176.7° | 176.8° |
C8 | N1 | C2 | H21 | 58.0° | 56.7° |
C8 | N1 | C2 | H22 | 51.5° | 63.2° |
C8 | N1 | C6 | C5 | 178.2° | 176.8° |
C8 | N1 | C6 | H61 | 56.5° | 63.1° |
C8 | N1 | C6 | H62 | 53.0° | 56.7° |
C8 | N1 | C7 | H71 | 60.4° | 59.8° |
C8 | N1 | C7 | H72 | 174.3° | 60.1° |
C8 | N1 | C7 | H73 | 64.9° | 179.8° |
N1 | C8 | C9 | H81 | 125.2° | 120.1° |
N1 | C8 | C9 | H82 | 125.3° | 120.0° |
N1 | C8 | H81 | H82 | 116.7° | 120.0° |
N1 | C8 | C9 | C10 | 176.1° | 180.0° |
N1 | C8 | C9 | H91 | 58.6° | 60.0° |
N1 | C8 | C9 | H92 | 50.8° | 60.1° |
C3 | C2 | H21 | H22 | 118.0° | 119.9° |
C2 | C3 | C4 | H31 | 125.3° | 119.9° |
C2 | C3 | C4 | H32 | 125.3° | 119.9° |
C2 | C3 | H31 | H32 | 117.5° | 120.2° |
C2 | C3 | C4 | C5 | 53.3° | 56.9° |
C2 | C3 | C4 | H41 | 72.0° | 63.0° |
C2 | C3 | C4 | H42 | 178.5° | 176.8° |
H21 | C2 | C3 | C4 | 65.2° | 180.0° |
H21 | C2 | C3 | H31 | 60.1° | 60.1° |
H21 | C2 | C3 | H32 | 169.5° | 60.1° |
H22 | C2 | C3 | C4 | 174.7° | 60.1° |
H22 | C2 | C3 | H31 | 49.4° | 59.8° |
H22 | C2 | C3 | H32 | 60.0° | 180.0° |
C4 | C3 | H31 | H32 | 117.4° | 120.1° |
C3 | C4 | C5 | H41 | 125.3° | 119.8° |
C3 | C4 | C5 | H42 | 125.2° | 119.9° |
C3 | C4 | H41 | H42 | 117.0° | 120.2° |
C3 | C4 | C5 | C6 | 48.7° | 56.9° |
C3 | C4 | C5 | H51 | 174.0° | 176.8° |
C3 | C4 | C5 | H52 | 76.5° | 63.0° |
H31 | C3 | C4 | C5 | 178.6° | 176.8° |
H31 | C3 | C4 | H41 | 53.3° | 57.0° |
H31 | C3 | C4 | H42 | 56.2° | 63.3° |
H32 | C3 | C4 | C5 | 72.0° | 63.0° |
H32 | C3 | C4 | H41 | 162.7° | 177.1° |
H32 | C3 | C4 | H42 | 53.2° | 56.9° |
C5 | C4 | H41 | H42 | 117.0° | 120.3° |
C4 | C5 | C6 | H51 | 125.3° | 119.9° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.6° | 120.1° |
C4 | C5 | C6 | H61 | 175.8° | 60.1° |
C4 | C5 | C6 | H62 | 74.8° | 180.0° |
H41 | C4 | C5 | C6 | 76.6° | 62.9° |
H41 | C4 | C5 | H51 | 48.7° | 57.0° |
H41 | C4 | C5 | H52 | 158.2° | 177.1° |
H42 | C4 | C5 | C6 | 174.0° | 176.8° |
H42 | C4 | C5 | H51 | 60.7° | 63.3° |
H42 | C4 | C5 | H52 | 48.7° | 56.8° |
C6 | C5 | H51 | H52 | 116.7° | 120.1° |
C5 | C6 | H61 | H62 | 117.5° | 120.0° |
H51 | C5 | C6 | H61 | 58.9° | 59.8° |
H51 | C5 | C6 | H62 | 50.5° | 60.0° |
H52 | C5 | C6 | H61 | 50.6° | 179.9° |
H52 | C5 | C6 | H62 | 160.0° | 60.1° |
H71 | C7 | H72 | H73 | 118.3° | 120.0° |
C9 | C8 | H81 | H82 | 116.8° | 120.0° |
C8 | C9 | C10 | H91 | 125.3° | 120.1° |
C8 | C9 | C10 | H92 | 125.3° | 119.9° |
C8 | C9 | H91 | H92 | 118.9° | 120.0° |
C8 | C9 | C10 | C11 | 72.6° | 90.0° |
C8 | C9 | C10 | C15 | 104.9° | 90.2° |
H81 | C8 | C9 | C10 | 50.8° | 60.0° |
H81 | C8 | C9 | H91 | 176.1° | 180.0° |
H81 | C8 | C9 | H92 | 74.5° | 60.0° |
H82 | C8 | C9 | C10 | 58.7° | 60.0° |
H82 | C8 | C9 | H91 | 66.6° | 60.0° |
H82 | C8 | C9 | H92 | 176.0° | 179.9° |
C10 | C9 | H91 | H92 | 119.0° | 120.0° |
C9 | C10 | C11 | C15 | 177.5° | 179.7° |
C9 | C10 | C11 | C12 | 176.8° | 180.0° |
C9 | C10 | C11 | H11 | 3.2° | 0.1° |
C9 | C10 | C15 | C14 | 176.9° | 179.8° |
C9 | C10 | C15 | H15 | 3.1° | 0.3° |
H91 | C9 | C10 | C11 | 52.7° | 30.0° |
H91 | C9 | C10 | C15 | 129.8° | 149.7° |
H92 | C9 | C10 | C11 | 162.2° | 150.0° |
H92 | C9 | C10 | C15 | 20.4° | 29.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.0° |
C10 | C11 | C12 | H12 | 179.8° | 180.0° |
C11 | C10 | C15 | C14 | 0.6° | 0.5° |
C11 | C10 | C15 | H15 | 179.4° | 180.0° |
C15 | C10 | C11 | C12 | 0.7° | 0.2° |
C15 | C10 | C11 | H11 | 179.3° | 179.8° |
C10 | C15 | C14 | C13 | 0.1° | 0.5° |
C10 | C15 | C14 | H15 | 180.0° | 179.5° |
C10 | C15 | C14 | H14 | 179.9° | 179.8° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.4° | 0.0° |
C11 | C12 | C13 | N16 | 173.6° | 180.0° |
H11 | C11 | C12 | C13 | 179.8° | 180.0° |
H11 | C11 | C12 | H12 | 0.2° | 0.0° |
C12 | C13 | C14 | N16 | 174.1° | 180.0° |
C12 | C13 | C14 | C15 | 0.5° | 0.2° |
C12 | C13 | C14 | H14 | 179.5° | 180.0° |
C12 | C13 | N16 | C17 | 1.0° | 33.3° |
C12 | C13 | N16 | HN6 | 179.0° | 146.6° |
H12 | C12 | C13 | C14 | 179.6° | 180.0° |
H12 | C12 | C13 | N16 | 6.4° | 0.1° |
C13 | C14 | C15 | H14 | 180.0° | 179.7° |
C13 | C14 | C15 | H15 | 180.0° | 180.0° |
C14 | C13 | N16 | C17 | 172.9° | 146.7° |
C14 | C13 | N16 | HN6 | 7.1° | 33.4° |
N16 | C13 | C14 | C15 | 173.5° | 179.7° |
N16 | C13 | C14 | H14 | 6.5° | 0.0° |
C13 | N16 | C17 | HN6 | 180.0° | 179.9° |
C13 | N16 | C17 | O18 | 0.9° | 5.5° |
C13 | N16 | C17 | C19 | 179.9° | 174.5° |
H14 | C14 | C15 | H15 | 0.1° | 0.3° |
N16 | C17 | O18 | C19 | 178.9° | 180.0° |
N16 | C17 | C19 | C20 | 164.6° | 180.0° |
N16 | C17 | C19 | H191 | 70.1° | 60.0° |
N16 | C17 | C19 | H192 | 39.3° | 60.0° |
HN6 | N16 | C17 | O18 | 179.0° | 174.5° |
HN6 | N16 | C17 | C19 | 0.1° | 5.4° |
O18 | C17 | C19 | C20 | 14.4° | 0.0° |
O18 | C17 | C19 | H191 | 110.9° | 120.0° |
O18 | C17 | C19 | H192 | 139.7° | 120.0° |
C17 | C19 | C20 | H191 | 125.3° | 120.0° |
C17 | C19 | C20 | H192 | 125.2° | 120.0° |
C17 | C19 | H191 | H192 | 117.0° | 120.0° |
C17 | C19 | C20 | C21 | 175.4° | 180.0° |
C17 | C19 | C20 | H201 | 50.2° | 60.0° |
C17 | C19 | C20 | H202 | 59.3° | 60.0° |
C20 | C19 | H191 | H192 | 117.0° | 120.0° |
C19 | C20 | C21 | H201 | 125.2° | 120.0° |
C19 | C20 | C21 | H202 | 125.3° | 120.0° |
C19 | C20 | H201 | H202 | 117.1° | 120.0° |
C19 | C20 | C21 | C22 | 157.2° | 180.0° |
C19 | C20 | C21 | H211 | 31.9° | 60.0° |
C19 | C20 | C21 | H212 | 77.6° | 60.0° |
H191 | C19 | C20 | C21 | 59.3° | 60.0° |
H191 | C19 | C20 | H201 | 175.4° | 180.0° |
H191 | C19 | C20 | H202 | 66.0° | 60.0° |
H192 | C19 | C20 | C21 | 50.2° | 60.0° |
H192 | C19 | C20 | H201 | 75.1° | 60.0° |
H192 | C19 | C20 | H202 | 175.5° | 180.0° |
C21 | C20 | H201 | H202 | 117.3° | 120.0° |
C20 | C21 | C22 | H211 | 125.2° | 120.0° |
C20 | C21 | C22 | H212 | 125.2° | 120.0° |
C20 | C21 | H211 | H212 | 116.7° | 120.0° |
C20 | C21 | C22 | O23 | 17.2° | 180.0° |
C20 | C21 | C22 | O24 | 162.9° | 0.0° |
H201 | C20 | C21 | C22 | 77.6° | 60.0° |
H201 | C20 | C21 | H211 | 157.1° | 180.0° |
H201 | C20 | C21 | H212 | 47.6° | 60.0° |
H202 | C20 | C21 | C22 | 31.9° | 60.0° |
H202 | C20 | C21 | H211 | 93.3° | 60.0° |
H202 | C20 | C21 | H212 | 157.2° | 180.0° |
C22 | C21 | H211 | H212 | 116.8° | 120.0° |
C21 | C22 | O23 | O24 | 179.9° | 180.0° |
C21 | C22 | O23 | HO3 | 180.0° | 180.0° |
H211 | C21 | C22 | O23 | 142.4° | 60.0° |
H211 | C21 | C22 | O24 | 37.7° | 120.0° |
H212 | C21 | C22 | O23 | 108.0° | 60.0° |
H212 | C21 | C22 | O24 | 71.9° | 120.0° |
O24 | C22 | O23 | HO3 | 0.1° | 0.0° |