MMB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.54Å | 1.57Å | |
C1 | C7 | sing | 1.51Å | 1.50Å | |
C1 | H11A | sing | 1.10Å | 1.10Å | |
C1 | H12A | sing | 1.10Å | 1.10Å | |
C2 | C4 | sing | 1.53Å | 1.58Å | |
C2 | C6 | sing | 1.52Å | 1.50Å | |
C2 | H2 | sing | 1.10Å | 1.10Å | |
C4 | C32 | sing | 1.51Å | 1.55Å | |
C4 | N4 | doub | 1.30Å | 1.36Å | |
C6 | O3 | doub | 1.22Å | 1.23Å | |
C6 | O2 | sing | 1.36Å | 1.22Å | |
O2 | HO2 | sing | 0.98Å | 0.95Å | |
C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
C7 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | H8 | sing | 1.09Å | 1.08Å | |
C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C9 | H9 | sing | 1.09Å | 1.08Å | |
C10 | O4 | sing | 1.36Å | 1.40Å | |
C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
C11 | H11 | sing | 1.09Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.08Å | |
O4 | C13 | sing | 1.43Å | 1.39Å | |
C13 | C14 | sing | 1.50Å | 1.51Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.10Å | 1.10Å | |
C14 | N1 | sing | 1.36Å | 1.45Å | Aromatic |
C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
C15 | O5 | sing | 1.36Å | 1.33Å | Aromatic |
C15 | C5 | sing | 1.47Å | 1.50Å | |
O5 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
C3 | C18 | sing | 1.44Å | 1.46Å | Aromatic |
C3 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
C16 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
C17 | H17 | sing | 1.09Å | 1.08Å | |
C18 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
C19 | H19 | sing | 1.09Å | 1.08Å | |
C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
C20 | H20 | sing | 1.09Å | 1.08Å | |
C21 | H21 | sing | 1.09Å | 1.08Å | |
C26 | C29 | sing | 1.52Å | 1.53Å | |
C26 | O1 | sing | 1.42Å | 1.41Å | |
C26 | H261 | sing | 1.10Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C28 | C29 | sing | 1.52Å | 1.53Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.10Å | 1.10Å | |
C29 | H292 | sing | 1.10Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C32 | H323 | sing | 1.09Å | 1.10Å | |
N4 | O1 | sing | 1.40Å | 1.41Å | |
C5 | H51 | sing | 1.11Å | 1.10Å | |
C5 | H52 | sing | 1.11Å | 1.10Å | |
C5 | H53 | sing | 1.11Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C7 | 117.2° | 113.7° |
C2 | C1 | H11A | 107.0° | 110.2° |
C2 | C1 | H12A | 105.2° | 110.4° |
C1 | C2 | C4 | 120.6° | 109.8° |
C1 | C2 | C6 | 105.0° | 111.4° |
C1 | C2 | H2 | 104.8° | 110.4° |
C7 | C1 | H11A | 107.0° | 109.1° |
C7 | C1 | H12A | 105.2° | 107.6° |
C1 | C7 | C8 | 120.0° | 119.3° |
C1 | C7 | C12 | 121.2° | 119.3° |
H11A | C1 | H12A | 115.7° | 105.5° |
C4 | C2 | C6 | 108.5° | 112.3° |
C4 | C2 | H2 | 100.9° | 105.5° |
C2 | C4 | C32 | 118.6° | 119.2° |
C2 | C4 | N4 | 124.1° | 117.5° |
C6 | C2 | H2 | 117.7° | 107.2° |
C2 | C6 | O3 | 118.9° | 125.0° |
C2 | C6 | O2 | 117.3° | 112.5° |
C32 | C4 | N4 | 117.3° | 123.3° |
C4 | C32 | H321 | 109.5° | 109.6° |
C4 | C32 | H322 | 109.5° | 111.5° |
C4 | C32 | H323 | 109.4° | 109.4° |
C4 | N4 | O1 | 123.4° | 111.2° |
O3 | C6 | O2 | 123.8° | 122.5° |
C6 | O2 | HO2 | 109.5° | 115.6° |
C8 | C7 | C12 | 118.8° | 121.4° |
C7 | C8 | C9 | 120.9° | 119.3° |
C7 | C8 | H8 | 119.6° | 121.2° |
C7 | C12 | C11 | 120.5° | 119.3° |
C7 | C12 | H12 | 119.7° | 121.2° |
C9 | C8 | H8 | 119.5° | 119.5° |
C8 | C9 | C10 | 121.2° | 120.0° |
C8 | C9 | H9 | 119.4° | 119.6° |
C10 | C9 | H9 | 119.4° | 120.3° |
C9 | C10 | O4 | 113.8° | 120.0° |
C9 | C10 | C11 | 118.6° | 120.0° |
O4 | C10 | C11 | 127.6° | 120.0° |
C10 | O4 | C13 | 124.0° | 117.1° |
C10 | C11 | C12 | 119.9° | 120.0° |
C10 | C11 | H11 | 120.1° | 120.4° |
C12 | C11 | H11 | 120.1° | 119.6° |
C11 | C12 | H12 | 119.7° | 119.5° |
O4 | C13 | C14 | 111.6° | 109.1° |
O4 | C13 | H131 | 108.8° | 109.0° |
O4 | C13 | H132 | 108.3° | 109.1° |
C14 | C13 | H131 | 108.8° | 111.0° |
C14 | C13 | H132 | 108.3° | 110.7° |
C13 | C14 | N1 | 123.2° | 119.8° |
C13 | C14 | C15 | 131.6° | 128.0° |
H131 | C13 | H132 | 111.1° | 107.9° |
N1 | C14 | C15 | 105.3° | 112.2° |
C14 | N1 | C3 | 105.9° | 102.0° |
C14 | C15 | O5 | 110.1° | 106.9° |
C14 | C15 | C5 | 132.4° | 136.0° |
O5 | C15 | C5 | 117.5° | 117.1° |
C15 | O5 | C3 | 107.7° | 103.5° |
C15 | C5 | H51 | 109.5° | 111.5° |
C15 | C5 | H52 | 109.5° | 112.5° |
C15 | C5 | H53 | 109.4° | 112.5° |
O5 | C3 | C18 | 127.5° | 115.1° |
O5 | C3 | N1 | 111.0° | 115.4° |
C18 | C3 | N1 | 121.5° | 129.4° |
C3 | C18 | C17 | 121.4° | 120.3° |
C3 | C18 | C19 | 119.1° | 120.2° |
C21 | C16 | C17 | 120.1° | 120.0° |
C21 | C16 | H16 | 120.0° | 120.1° |
C16 | C21 | C20 | 120.1° | 120.0° |
C16 | C21 | H21 | 120.0° | 120.1° |
C17 | C16 | H16 | 119.9° | 120.0° |
C16 | C17 | C18 | 120.1° | 120.3° |
C16 | C17 | H17 | 120.0° | 119.1° |
C18 | C17 | H17 | 120.0° | 120.6° |
C17 | C18 | C19 | 119.5° | 119.5° |
C18 | C19 | C20 | 120.6° | 120.2° |
C18 | C19 | H19 | 119.7° | 120.7° |
C20 | C19 | H19 | 119.7° | 119.1° |
C19 | C20 | C21 | 119.7° | 120.0° |
C19 | C20 | H20 | 120.1° | 119.9° |
C21 | C20 | H20 | 120.2° | 120.1° |
C20 | C21 | H21 | 120.0° | 119.9° |
C29 | C26 | O1 | 111.8° | 108.8° |
C29 | C26 | H261 | 108.7° | 110.9° |
C29 | C26 | H262 | 108.2° | 110.9° |
C26 | C29 | C28 | 113.8° | 111.8° |
C26 | C29 | H291 | 108.0° | 109.6° |
C26 | C29 | H292 | 107.1° | 109.6° |
O1 | C26 | H261 | 108.7° | 108.6° |
O1 | C26 | H262 | 108.2° | 108.6° |
C26 | O1 | N4 | 110.6° | 108.1° |
H261 | C26 | H262 | 111.3° | 109.0° |
C29 | C28 | H281 | 109.5° | 111.0° |
C29 | C28 | H282 | 109.5° | 110.3° |
C29 | C28 | H283 | 109.5° | 111.0° |
C28 | C29 | H291 | 108.1° | 109.8° |
C28 | C29 | H292 | 107.1° | 109.8° |
H281 | C28 | H282 | 109.5° | 108.0° |
H281 | C28 | H283 | 109.5° | 108.3° |
H282 | C28 | H283 | 109.5° | 108.1° |
H291 | C29 | H292 | 112.9° | 106.0° |
H321 | C32 | H322 | 109.5° | 108.3° |
H321 | C32 | H323 | 109.5° | 109.4° |
H322 | C32 | H323 | 109.5° | 108.6° |
H51 | C5 | H52 | 109.4° | 107.2° |
H51 | C5 | H53 | 109.5° | 107.2° |
H52 | C5 | H53 | 109.5° | 105.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7 | H11A | 120.0° | 123.4° |
C2 | C1 | C7 | H12A | 116.4° | 122.6° |
C2 | C1 | H11A | H12A | 116.8° | 119.2° |
C1 | C2 | C4 | C6 | 121.0° | 124.5° |
C1 | C2 | C4 | H2 | 114.6° | 119.0° |
C1 | C2 | C6 | H2 | 116.0° | 120.9° |
C1 | C2 | C4 | C32 | 177.6° | 61.0° |
C1 | C2 | C4 | N4 | 1.8° | 119.0° |
C1 | C2 | C6 | O3 | 90.4° | 119.1° |
C1 | C2 | C6 | O2 | 89.1° | 60.9° |
C2 | C1 | C7 | C8 | 90.6° | 90.0° |
C2 | C1 | C7 | C12 | 89.5° | 90.1° |
C7 | C1 | H11A | H12A | 116.8° | 115.3° |
C7 | C1 | C2 | C4 | 59.7° | 76.0° |
C7 | C1 | C2 | C6 | 177.6° | 159.0° |
C7 | C1 | C2 | H2 | 52.9° | 40.0° |
C1 | C7 | C8 | C12 | 179.9° | 179.9° |
C1 | C7 | C8 | C9 | 179.9° | 179.9° |
C1 | C7 | C8 | H8 | 0.1° | 0.1° |
C1 | C7 | C12 | C11 | 179.8° | 179.9° |
C1 | C7 | C12 | H12 | 0.2° | 0.1° |
H11A | C1 | C2 | C4 | 60.4° | 46.8° |
H11A | C1 | C2 | C6 | 62.4° | 78.2° |
H11A | C1 | C2 | H2 | 172.9° | 162.8° |
H11A | C1 | C7 | C8 | 29.4° | 146.6° |
H11A | C1 | C7 | C12 | 150.5° | 33.3° |
H12A | C1 | C2 | C4 | 176.1° | 163.0° |
H12A | C1 | C2 | C6 | 61.2° | 37.9° |
H12A | C1 | C2 | H2 | 63.5° | 81.1° |
H12A | C1 | C7 | C8 | 153.0° | 32.6° |
H12A | C1 | C7 | C12 | 26.9° | 147.3° |
C4 | C2 | C6 | H2 | 113.7° | 115.5° |
C2 | C4 | C32 | N4 | 179.4° | 180.0° |
C4 | C2 | C6 | O3 | 39.9° | 4.5° |
C4 | C2 | C6 | O2 | 140.6° | 175.5° |
C2 | C4 | C32 | H321 | 26.9° | 123.1° |
C2 | C4 | C32 | H322 | 146.8° | 3.1° |
C2 | C4 | C32 | H323 | 93.2° | 116.9° |
C2 | C4 | N4 | O1 | 179.7° | 179.9° |
C6 | C2 | C4 | C32 | 61.3° | 63.5° |
C6 | C2 | C4 | N4 | 119.3° | 116.5° |
C2 | C6 | O3 | O2 | 179.5° | 180.0° |
C2 | C6 | O2 | HO2 | 179.4° | 180.0° |
H2 | C2 | C4 | C32 | 63.0° | 180.0° |
H2 | C2 | C4 | N4 | 116.4° | 0.0° |
H2 | C2 | C6 | O3 | 153.6° | 120.0° |
H2 | C2 | C6 | O2 | 26.9° | 60.0° |
C4 | C32 | H321 | H322 | 120.0° | 121.9° |
C4 | C32 | H321 | H323 | 120.0° | 119.9° |
C4 | C32 | H322 | H323 | 120.0° | 120.6° |
C32 | C4 | N4 | O1 | 0.3° | 0.1° |
C4 | N4 | O1 | C26 | 154.9° | 180.0° |
N4 | C4 | C32 | H321 | 153.7° | 57.0° |
N4 | C4 | C32 | H322 | 33.7° | 176.9° |
N4 | C4 | C32 | H323 | 86.2° | 63.0° |
O3 | C6 | O2 | HO2 | 0.0° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | H9 | 179.9° | 180.0° |
C8 | C7 | C12 | C11 | 0.0° | 0.0° |
C8 | C7 | C12 | H12 | 179.9° | 180.0° |
C12 | C7 | C8 | C9 | 0.0° | 0.0° |
C12 | C7 | C8 | H8 | 180.0° | 180.0° |
C7 | C12 | C11 | C10 | 0.0° | 0.0° |
C7 | C12 | C11 | H12 | 180.0° | 180.0° |
C7 | C12 | C11 | H11 | 180.0° | 180.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | O4 | 179.1° | 179.9° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
H8 | C8 | C9 | C10 | 179.9° | 180.0° |
H8 | C8 | C9 | H9 | 0.1° | 0.0° |
C9 | C10 | O4 | C11 | 179.1° | 179.9° |
C9 | C10 | C11 | C12 | 0.1° | 0.0° |
C9 | C10 | C11 | H11 | 179.9° | 180.0° |
C9 | C10 | O4 | C13 | 140.0° | 180.0° |
H9 | C9 | C10 | O4 | 0.9° | 0.1° |
H9 | C9 | C10 | C11 | 179.9° | 180.0° |
O4 | C10 | C11 | C12 | 179.0° | 179.9° |
O4 | C10 | C11 | H11 | 1.0° | 0.1° |
C10 | O4 | C13 | C14 | 97.1° | 178.7° |
C10 | O4 | C13 | H131 | 22.9° | 60.0° |
C10 | O4 | C13 | H132 | 143.8° | 57.6° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
C11 | C10 | O4 | C13 | 40.9° | 0.1° |
H11 | C11 | C12 | H12 | 0.0° | 0.0° |
O4 | C13 | C14 | H131 | 120.0° | 120.1° |
O4 | C13 | C14 | H132 | 119.1° | 120.1° |
O4 | C13 | H131 | H132 | 119.2° | 118.4° |
O4 | C13 | C14 | N1 | 153.9° | 89.9° |
O4 | C13 | C14 | C15 | 25.9° | 90.0° |
C14 | C13 | H131 | H132 | 119.1° | 121.5° |
C13 | C14 | N1 | C15 | 179.8° | 179.9° |
C13 | C14 | C15 | O5 | 179.7° | 180.0° |
C13 | C14 | C15 | C5 | 0.1° | 0.2° |
C13 | C14 | N1 | C3 | 179.8° | 180.0° |
H131 | C13 | C14 | N1 | 33.9° | 30.1° |
H131 | C13 | C14 | C15 | 145.9° | 149.9° |
H132 | C13 | C14 | N1 | 87.0° | 150.0° |
H132 | C13 | C14 | C15 | 93.2° | 30.1° |
N1 | C14 | C15 | O5 | 0.1° | 0.0° |
N1 | C14 | C15 | C5 | 179.9° | 179.9° |
C14 | N1 | C3 | O5 | 0.0° | 0.0° |
C14 | N1 | C3 | C18 | 179.9° | 180.0° |
C14 | C15 | O5 | C5 | 179.9° | 179.9° |
C14 | C15 | O5 | C3 | 0.1° | 0.0° |
C15 | C14 | N1 | C3 | 0.0° | 0.0° |
C14 | C15 | C5 | H51 | 12.8° | 59.0° |
C14 | C15 | C5 | H52 | 132.8° | 61.4° |
C14 | C15 | C5 | H53 | 107.2° | 179.5° |
C15 | O5 | C3 | C18 | 180.0° | 180.0° |
C15 | O5 | C3 | N1 | 0.1° | 0.0° |
O5 | C15 | C5 | H51 | 167.4° | 121.1° |
O5 | C15 | C5 | H52 | 47.4° | 118.4° |
O5 | C15 | C5 | H53 | 72.6° | 0.6° |
C5 | C15 | O5 | C3 | 179.9° | 179.9° |
C15 | C5 | H51 | H52 | 120.0° | 123.5° |
C15 | C5 | H51 | H53 | 120.0° | 123.5° |
C15 | C5 | H52 | H53 | 120.0° | 123.0° |
O5 | C3 | C18 | N1 | 179.9° | 180.0° |
O5 | C3 | C18 | C17 | 179.6° | 0.0° |
O5 | C3 | C18 | C19 | 0.1° | 179.9° |
C3 | C18 | C17 | C16 | 179.7° | 180.0° |
C3 | C18 | C17 | C19 | 179.7° | 179.9° |
C3 | C18 | C17 | H17 | 0.3° | 0.0° |
C3 | C18 | C19 | C20 | 179.7° | 180.0° |
C3 | C18 | C19 | H19 | 0.3° | 0.1° |
N1 | C3 | C18 | C17 | 0.3° | 180.0° |
N1 | C3 | C18 | C19 | 180.0° | 0.1° |
C21 | C16 | C17 | H16 | 180.0° | 179.9° |
C21 | C16 | C17 | C18 | 0.1° | 0.1° |
C21 | C16 | C17 | H17 | 179.9° | 180.0° |
C16 | C21 | C20 | C19 | 0.1° | 0.1° |
C16 | C21 | C20 | H21 | 180.0° | 179.9° |
C16 | C21 | C20 | H20 | 179.9° | 180.0° |
C16 | C17 | C18 | H17 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.0° | 0.1° |
C17 | C16 | C21 | C20 | 0.1° | 0.1° |
C17 | C16 | C21 | H21 | 179.9° | 180.0° |
H16 | C16 | C17 | C18 | 179.9° | 180.0° |
H16 | C16 | C17 | H17 | 0.1° | 0.0° |
H16 | C16 | C21 | C20 | 179.9° | 180.0° |
H16 | C16 | C21 | H21 | 0.1° | 0.1° |
C17 | C18 | C19 | C20 | 0.0° | 0.1° |
C17 | C18 | C19 | H19 | 180.0° | 180.0° |
H17 | C17 | C18 | C19 | 180.0° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.1° | 0.1° |
C18 | C19 | C20 | H20 | 179.9° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | H21 | 179.9° | 180.0° |
H19 | C19 | C20 | C21 | 179.9° | 180.0° |
H19 | C19 | C20 | H20 | 0.1° | 0.1° |
H20 | C20 | C21 | H21 | 0.1° | 0.1° |
C29 | C26 | O1 | H261 | 120.0° | 120.8° |
C29 | C26 | O1 | H262 | 119.0° | 120.9° |
C29 | C26 | H261 | H262 | 119.0° | 122.4° |
C26 | C29 | C28 | H291 | 120.0° | 121.9° |
C26 | C29 | C28 | H292 | 118.1° | 121.9° |
C26 | C29 | C28 | H281 | 168.8° | 60.3° |
C26 | C29 | C28 | H282 | 71.2° | 180.0° |
C26 | C29 | C28 | H283 | 48.8° | 60.3° |
C26 | C29 | H291 | H292 | 118.2° | 118.2° |
C29 | C26 | O1 | N4 | 171.9° | 180.0° |
O1 | C26 | H261 | H262 | 119.1° | 118.1° |
O1 | C26 | C29 | C28 | 177.0° | 179.4° |
O1 | C26 | C29 | H291 | 57.0° | 57.3° |
O1 | C26 | C29 | H292 | 64.9° | 58.6° |
H261 | C26 | C29 | C28 | 63.0° | 60.0° |
H261 | C26 | C29 | H291 | 177.0° | 62.0° |
H261 | C26 | C29 | H292 | 55.1° | 177.9° |
H261 | C26 | O1 | N4 | 51.9° | 59.2° |
H262 | C26 | C29 | C28 | 58.0° | 61.2° |
H262 | C26 | C29 | H291 | 62.0° | 176.7° |
H262 | C26 | C29 | H292 | 176.1° | 60.8° |
H262 | C26 | O1 | N4 | 69.1° | 59.1° |
C29 | C28 | H281 | H282 | 120.0° | 121.0° |
C29 | C28 | H281 | H283 | 120.0° | 122.1° |
C29 | C28 | H282 | H283 | 120.0° | 121.5° |
C28 | C29 | H291 | H292 | 118.3° | 118.6° |
H281 | C28 | H282 | H283 | 120.0° | 117.0° |
H281 | C28 | C29 | H291 | 71.2° | 61.7° |
H281 | C28 | C29 | H292 | 50.7° | 177.8° |
H282 | C28 | C29 | H291 | 48.8° | 58.0° |
H282 | C28 | C29 | H292 | 170.7° | 58.1° |
H283 | C28 | C29 | H291 | 168.8° | 177.8° |
H283 | C28 | C29 | H292 | 69.3° | 61.6° |
H321 | C32 | H322 | H323 | 120.0° | 118.7° |
H51 | C5 | H52 | H53 | 120.0° | 114.1° |