H5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C33 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.83Å | |
| N30 | N29 | doub | 1.29Å | 1.28Å | Aromatic |
| N30 | N15 | sing | 1.29Å | 1.38Å | Aromatic |
| O32 | C31 | sing | 1.43Å | 1.41Å | |
| N29 | C17 | sing | 1.34Å | 1.41Å | Aromatic |
| F28 | C27 | sing | 1.35Å | 1.32Å | |
| C07 | S06 | sing | 1.81Å | 1.78Å | |
| C07 | C31 | sing | 1.53Å | 1.57Å | |
| C07 | O08 | sing | 1.43Å | 1.40Å | |
| C14 | N15 | sing | 1.47Å | 1.44Å | |
| C14 | C31 | sing | 1.53Å | 1.54Å | |
| C14 | C12 | sing | 1.53Å | 1.57Å | |
| N15 | C16 | sing | 1.35Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.48Å | |
| F26 | C25 | sing | 1.35Å | 1.34Å | |
| C27 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | O08 | sing | 1.43Å | 1.47Å | |
| C09 | C12 | sing | 1.53Å | 1.55Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | O13 | sing | 1.43Å | 1.36Å | |
| C18 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.40Å | |
| C19 | F20 | sing | 1.35Å | 1.30Å | |
| C19 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.40Å | 1.40Å | |
| C23 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.33Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O32 | H321 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.0° | 119.9° |
| C01 | C02 | C34 | 122.4° | 119.9° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C03 | C02 | C34 | 116.6° | 120.2° |
| C02 | C03 | C04 | 122.0° | 120.1° |
| C02 | C03 | H031 | 119.0° | 119.9° |
| C02 | C34 | C33 | 122.0° | 120.0° |
| C02 | C34 | H341 | 119.0° | 120.0° |
| C03 | C04 | C05 | 121.4° | 119.9° |
| C04 | C03 | H031 | 119.0° | 120.0° |
| C03 | C04 | H041 | 119.3° | 120.0° |
| C34 | C33 | C05 | 121.1° | 120.0° |
| C34 | C33 | H331 | 119.4° | 120.1° |
| C33 | C34 | H341 | 119.0° | 120.0° |
| C04 | C05 | C33 | 116.9° | 119.8° |
| C04 | C05 | S06 | 120.2° | 120.1° |
| C05 | C04 | H041 | 119.3° | 120.1° |
| C33 | C05 | S06 | 122.9° | 120.1° |
| C05 | C33 | H331 | 119.4° | 120.0° |
| C05 | S06 | C07 | 111.0° | 103.0° |
| N29 | N30 | N15 | 108.9° | 110.5° |
| N30 | N29 | C17 | 112.0° | 108.8° |
| N30 | N15 | C14 | 126.3° | 125.7° |
| N30 | N15 | C16 | 108.1° | 108.5° |
| O32 | C31 | C07 | 110.6° | 109.5° |
| O32 | C31 | C14 | 106.7° | 109.5° |
| O32 | C31 | H311 | 112.6° | 109.6° |
| C31 | O32 | H321 | 109.5° | 114.0° |
| N29 | C17 | C16 | 104.4° | 106.2° |
| N29 | C17 | C18 | 124.9° | 126.9° |
| F28 | C27 | C18 | 115.9° | 120.0° |
| F28 | C27 | C25 | 119.1° | 120.0° |
| S06 | C07 | C31 | 108.3° | 109.5° |
| S06 | C07 | O08 | 111.2° | 109.4° |
| S06 | C07 | H071 | 105.6° | 109.5° |
| C31 | C07 | O08 | 113.6° | 109.4° |
| C07 | C31 | C14 | 106.0° | 109.1° |
| C31 | C07 | H071 | 107.7° | 109.5° |
| C07 | C31 | H311 | 110.1° | 109.5° |
| C07 | O08 | C09 | 115.9° | 114.1° |
| O08 | C07 | H071 | 110.0° | 109.5° |
| N15 | C14 | C31 | 115.8° | 109.5° |
| N15 | C14 | C12 | 111.8° | 109.5° |
| C14 | N15 | C16 | 125.5° | 125.8° |
| N15 | C14 | H141 | 107.3° | 109.6° |
| C31 | C14 | C12 | 109.3° | 109.1° |
| C31 | C14 | H141 | 106.2° | 109.5° |
| C14 | C31 | H311 | 110.5° | 109.5° |
| C14 | C12 | C09 | 111.2° | 109.2° |
| C14 | C12 | O13 | 112.2° | 109.5° |
| C14 | C12 | H121 | 106.8° | 109.6° |
| C12 | C14 | H141 | 105.8° | 109.6° |
| N15 | C16 | C17 | 106.5° | 106.0° |
| N15 | C16 | H161 | 126.8° | 127.0° |
| C16 | C17 | C18 | 130.7° | 126.9° |
| C17 | C16 | H161 | 126.7° | 127.0° |
| C17 | C18 | C27 | 123.9° | 120.1° |
| C17 | C18 | C19 | 124.3° | 120.0° |
| F26 | C25 | C27 | 118.9° | 120.0° |
| F26 | C25 | C23 | 117.9° | 120.0° |
| C18 | C27 | C25 | 125.0° | 120.0° |
| C27 | C18 | C19 | 111.8° | 119.9° |
| C27 | C25 | C23 | 123.2° | 120.0° |
| O08 | C09 | C12 | 107.3° | 109.4° |
| O08 | C09 | C10 | 109.3° | 109.5° |
| O08 | C09 | H091 | 108.4° | 109.5° |
| C12 | C09 | C10 | 116.3° | 109.5° |
| C09 | C12 | O13 | 110.0° | 109.5° |
| C12 | C09 | H091 | 107.5° | 109.4° |
| C09 | C12 | H121 | 107.0° | 109.5° |
| C09 | C10 | O11 | 107.5° | 109.5° |
| C09 | C10 | H102 | 110.0° | 109.5° |
| C09 | C10 | H101 | 110.0° | 109.4° |
| C10 | C09 | H091 | 107.9° | 109.5° |
| O13 | C12 | H121 | 109.4° | 109.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C18 | C19 | F20 | 116.2° | 120.0° |
| C18 | C19 | C21 | 124.0° | 120.0° |
| C25 | C23 | N24 | 123.2° | 119.9° |
| C25 | C23 | C21 | 112.5° | 120.1° |
| O11 | C10 | H102 | 109.9° | 109.5° |
| O11 | C10 | H101 | 110.0° | 109.5° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| F20 | C19 | C21 | 119.8° | 120.0° |
| C19 | C21 | C23 | 123.5° | 120.0° |
| C19 | C21 | F22 | 118.5° | 120.0° |
| N24 | C23 | C21 | 124.3° | 120.0° |
| C23 | N24 | H241 | 109.5° | 120.0° |
| C23 | N24 | H242 | 109.5° | 120.0° |
| C23 | C21 | F22 | 118.0° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H241 | N24 | H242 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C34 | 179.1° | 179.7° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C34 | C33 | 179.5° | 179.7° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C01 | C02 | C34 | H341 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C34 | C33 | 0.4° | 0.6° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | H012 | 89.6° | 90.0° |
| C03 | C02 | C01 | H013 | 150.4° | 150.0° |
| C03 | C02 | C01 | H011 | 30.5° | 30.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C02 | C34 | H341 | 179.6° | 179.8° |
| C34 | C02 | C03 | C04 | 0.4° | 0.2° |
| C02 | C34 | C33 | H341 | 180.0° | 179.7° |
| C02 | C34 | C33 | C05 | 0.2° | 0.6° |
| C34 | C02 | C01 | H012 | 89.5° | 90.3° |
| C34 | C02 | C01 | H013 | 30.5° | 29.7° |
| C34 | C02 | C01 | H011 | 150.4° | 149.7° |
| C34 | C02 | C03 | H031 | 179.6° | 179.7° |
| C02 | C34 | C33 | H331 | 179.8° | 179.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C33 | 0.0° | 0.0° |
| C03 | C04 | C05 | S06 | 179.8° | 179.9° |
| C34 | C33 | C05 | C04 | 0.0° | 0.4° |
| C34 | C33 | C05 | H331 | 180.0° | 179.6° |
| C34 | C33 | C05 | S06 | 179.8° | 179.7° |
| C04 | C05 | C33 | S06 | 179.7° | 179.9° |
| C04 | C05 | S06 | C07 | 10.7° | 180.0° |
| C05 | C04 | C03 | H031 | 179.8° | 180.0° |
| C04 | C05 | C33 | H331 | 180.0° | 180.0° |
| C33 | C05 | S06 | C07 | 169.0° | 0.1° |
| C33 | C05 | C04 | H041 | 180.0° | 179.9° |
| C05 | C33 | C34 | H341 | 179.8° | 179.7° |
| C05 | S06 | C07 | C31 | 136.8° | 175.0° |
| C05 | S06 | C07 | O08 | 97.6° | 65.0° |
| S06 | C05 | C04 | H041 | 0.3° | 0.0° |
| C05 | S06 | C07 | H071 | 21.6° | 55.0° |
| S06 | C05 | C33 | H331 | 0.2° | 0.1° |
| N29 | N30 | N15 | C14 | 178.9° | 179.7° |
| N29 | N30 | N15 | C16 | 1.0° | 0.3° |
| N30 | N29 | C17 | C16 | 0.2° | 0.5° |
| N30 | N29 | C17 | C18 | 179.2° | 179.8° |
| N15 | N30 | N29 | C17 | 0.8° | 0.5° |
| N30 | N15 | C14 | C16 | 177.4° | 180.0° |
| N30 | N15 | C14 | C31 | 117.7° | 145.0° |
| N30 | N15 | C14 | C12 | 116.2° | 95.4° |
| N30 | N15 | C16 | C17 | 0.9° | 0.0° |
| N30 | N15 | C14 | H141 | 0.6° | 24.9° |
| N30 | N15 | C16 | H161 | 179.0° | 180.0° |
| O32 | C31 | C07 | S06 | 63.7° | 62.5° |
| O32 | C31 | C07 | C14 | 115.3° | 119.9° |
| O32 | C31 | C07 | H311 | 125.1° | 120.2° |
| O32 | C31 | C07 | O08 | 172.2° | 177.5° |
| O32 | C31 | C14 | N15 | 58.6° | 63.3° |
| O32 | C31 | C14 | H311 | 122.7° | 120.3° |
| O32 | C31 | C14 | C12 | 174.1° | 176.9° |
| O32 | C31 | C07 | H071 | 50.1° | 57.5° |
| O32 | C31 | C14 | H141 | 60.4° | 56.9° |
| N29 | C17 | C16 | N15 | 0.5° | 0.3° |
| N29 | C17 | C16 | C18 | 178.9° | 179.7° |
| N29 | C17 | C18 | C27 | 32.0° | 179.7° |
| N29 | C17 | C18 | C19 | 144.1° | 0.3° |
| N29 | C17 | C16 | H161 | 179.5° | 179.7° |
| F28 | C27 | C18 | C17 | 2.3° | 0.0° |
| F28 | C27 | C25 | F26 | 0.1° | 0.0° |
| F28 | C27 | C18 | C25 | 179.4° | 179.7° |
| F28 | C27 | C18 | C19 | 178.8° | 180.0° |
| F28 | C27 | C25 | C23 | 180.0° | 180.0° |
| S06 | C07 | C31 | O08 | 124.1° | 120.0° |
| S06 | C07 | C31 | H071 | 113.8° | 120.0° |
| S06 | C07 | O08 | H071 | 116.6° | 120.0° |
| S06 | C07 | C31 | C14 | 179.0° | 177.6° |
| S06 | C07 | O08 | C09 | 178.2° | 178.9° |
| S06 | C07 | C31 | H311 | 61.4° | 57.7° |
| C31 | C07 | O08 | H071 | 120.8° | 120.0° |
| C07 | C31 | C14 | N15 | 176.5° | 176.8° |
| C07 | C31 | C14 | H311 | 119.4° | 119.9° |
| C07 | C31 | C14 | C12 | 56.2° | 57.0° |
| C31 | C07 | O08 | C09 | 59.3° | 61.2° |
| C07 | C31 | C14 | H141 | 57.5° | 63.0° |
| C07 | C31 | O32 | H321 | 180.0° | 60.0° |
| O08 | C07 | C31 | C14 | 56.9° | 57.6° |
| C07 | O08 | C09 | C12 | 56.3° | 61.1° |
| C07 | O08 | C09 | C10 | 176.8° | 178.9° |
| C07 | O08 | C09 | H091 | 59.5° | 58.8° |
| O08 | C07 | C31 | H311 | 62.7° | 62.2° |
| N15 | C14 | C31 | C12 | 127.3° | 119.9° |
| N15 | C14 | C31 | H141 | 119.0° | 120.2° |
| N15 | C14 | C12 | H141 | 116.6° | 120.3° |
| C14 | N15 | C16 | C17 | 178.8° | 180.0° |
| N15 | C14 | C12 | C09 | 170.8° | 176.8° |
| N15 | C14 | C12 | O13 | 65.5° | 56.9° |
| N15 | C14 | C12 | H121 | 54.4° | 63.2° |
| C14 | N15 | C16 | H161 | 1.2° | 0.0° |
| N15 | C14 | C31 | H311 | 64.1° | 57.0° |
| C31 | C14 | C12 | H141 | 113.9° | 119.9° |
| C31 | C14 | N15 | C16 | 59.7° | 35.0° |
| C31 | C14 | C12 | C09 | 59.7° | 57.0° |
| C31 | C14 | C12 | O13 | 64.0° | 62.9° |
| C14 | C31 | C07 | H071 | 65.2° | 62.4° |
| C31 | C14 | C12 | H121 | 176.1° | 176.9° |
| C14 | C31 | O32 | H321 | 65.1° | 179.7° |
| C12 | C14 | N15 | C16 | 66.3° | 84.5° |
| C14 | C12 | C09 | O08 | 55.4° | 57.6° |
| C14 | C12 | C09 | O13 | 125.0° | 119.9° |
| C14 | C12 | C09 | H121 | 116.3° | 120.0° |
| C14 | C12 | C09 | C10 | 178.1° | 177.6° |
| C14 | C12 | O13 | H121 | 118.4° | 120.2° |
| C14 | C12 | C09 | H091 | 61.0° | 62.4° |
| C12 | C14 | C31 | H311 | 63.2° | 62.9° |
| C14 | C12 | O13 | H131 | 180.0° | 179.7° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 178.5° | 180.0° |
| C16 | N15 | C14 | H141 | 178.0° | 155.2° |
| C16 | C17 | C18 | C27 | 149.3° | 0.0° |
| C16 | C17 | C18 | C19 | 34.7° | 180.0° |
| C17 | C18 | C27 | C19 | 176.5° | 180.0° |
| C17 | C18 | C27 | C25 | 178.3° | 179.7° |
| C17 | C18 | C19 | F20 | 3.0° | 0.0° |
| C17 | C18 | C19 | C21 | 178.9° | 180.0° |
| C18 | C17 | C16 | H161 | 1.6° | 0.0° |
| F26 | C25 | C27 | C18 | 179.2° | 179.7° |
| F26 | C25 | C27 | C23 | 179.9° | 180.0° |
| F26 | C25 | C23 | N24 | 0.2° | 0.0° |
| F26 | C25 | C23 | C21 | 179.9° | 180.0° |
| C18 | C27 | C25 | C23 | 0.7° | 0.3° |
| C27 | C18 | C19 | F20 | 179.5° | 180.0° |
| C27 | C18 | C19 | C21 | 2.5° | 0.1° |
| C25 | C27 | C18 | C19 | 1.8° | 0.3° |
| C27 | C25 | C23 | N24 | 179.7° | 180.0° |
| C27 | C25 | C23 | C21 | 0.0° | 0.1° |
| O08 | C09 | C12 | C10 | 122.7° | 120.0° |
| O08 | C09 | C12 | H091 | 116.4° | 119.9° |
| O08 | C09 | C10 | H091 | 117.6° | 120.0° |
| O08 | C09 | C12 | O13 | 69.6° | 62.3° |
| O08 | C09 | C10 | O11 | 62.9° | 65.0° |
| O08 | C09 | C10 | H102 | 177.4° | 175.0° |
| O08 | C09 | C10 | H101 | 56.8° | 55.0° |
| C09 | O08 | C07 | H071 | 61.6° | 58.8° |
| O08 | C09 | C12 | H121 | 171.7° | 177.6° |
| C12 | C09 | C10 | H091 | 120.7° | 120.0° |
| C09 | C12 | O13 | H121 | 117.3° | 120.1° |
| C12 | C09 | C10 | O11 | 175.4° | 175.0° |
| C12 | C09 | C10 | H102 | 55.8° | 55.0° |
| C12 | C09 | C10 | H101 | 64.8° | 65.0° |
| C09 | C12 | C14 | H141 | 54.2° | 62.9° |
| C09 | C12 | O13 | H131 | 55.6° | 60.0° |
| C10 | C09 | C12 | O13 | 53.1° | 57.7° |
| C09 | C10 | O11 | H102 | 119.7° | 120.0° |
| C09 | C10 | O11 | H101 | 119.7° | 120.0° |
| C09 | C10 | H102 | H101 | 120.9° | 119.9° |
| C10 | C09 | C12 | H121 | 65.7° | 62.4° |
| C09 | C10 | O11 | H111 | 180.0° | 180.0° |
| O13 | C12 | C09 | H091 | 174.0° | 177.7° |
| O13 | C12 | C14 | H141 | 177.9° | 177.2° |
| C18 | C19 | F20 | C21 | 178.2° | 179.9° |
| C18 | C19 | C21 | C23 | 2.0° | 0.2° |
| C18 | C19 | C21 | F22 | 179.6° | 180.0° |
| C25 | C23 | C21 | C19 | 0.6° | 0.2° |
| C25 | C23 | N24 | C21 | 179.7° | 179.9° |
| C25 | C23 | C21 | F22 | 179.0° | 180.0° |
| C25 | C23 | N24 | H241 | 180.0° | 180.0° |
| C25 | C23 | N24 | H242 | 60.0° | 0.1° |
| O11 | C10 | H102 | H101 | 120.9° | 120.0° |
| O11 | C10 | C09 | H091 | 54.7° | 55.1° |
| F20 | C19 | C21 | C23 | 179.9° | 179.8° |
| F20 | C19 | C21 | F22 | 1.6° | 0.0° |
| C19 | C21 | C23 | N24 | 179.7° | 179.7° |
| C19 | C21 | C23 | F22 | 178.4° | 179.8° |
| N24 | C23 | C21 | F22 | 1.3° | 0.1° |
| C23 | N24 | H241 | H242 | 120.0° | 179.9° |
| C21 | C23 | N24 | H241 | 0.3° | 0.1° |
| C21 | C23 | N24 | H242 | 120.3° | 180.0° |
| H102 | C10 | C09 | H091 | 65.0° | 65.0° |
| H102 | C10 | O11 | H111 | 60.3° | 60.0° |
| H101 | C10 | C09 | H091 | 174.4° | 175.1° |
| H101 | C10 | O11 | H111 | 60.3° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.2° | 0.0° |
| H071 | C07 | C31 | H311 | 175.2° | 177.7° |
| H091 | C09 | C12 | H121 | 55.3° | 57.6° |
| H121 | C12 | C14 | H141 | 62.2° | 57.0° |
| H121 | C12 | O13 | H131 | 61.6° | 60.1° |
| H141 | C14 | C31 | H311 | 176.9° | 177.2° |
| H311 | C31 | O32 | H321 | 56.3° | 60.1° |
| H331 | C33 | C34 | H341 | 0.3° | 0.1° |
