EQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.43Å | |
| C02 | N03 | sing | 1.33Å | 1.40Å | Aromatic |
| C02 | C15 | doub | 1.39Å | 1.46Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.48Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.50Å | Aromatic |
| C05 | N14 | doub | 1.33Å | 1.39Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.81Å | Aromatic |
| C06 | C10 | doub | 1.35Å | 1.57Å | Aromatic |
| S07 | C08 | sing | 1.76Å | 1.67Å | Aromatic |
| C08 | C09 | doub | 1.34Å | 1.59Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.62Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | C24 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C23 | sing | 1.53Å | 1.54Å | |
| C20 | O21 | doub | 1.21Å | 1.22Å | |
| C20 | O22 | sing | 1.34Å | 1.38Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 119.0° | 119.9° |
| N01 | C02 | C15 | 121.1° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| N03 | C02 | C15 | 120.0° | 120.1° |
| C02 | N03 | C04 | 120.1° | 120.0° |
| C02 | C15 | N14 | 120.2° | 120.0° |
| C02 | C15 | C16 | 119.5° | 120.0° |
| N03 | C04 | C05 | 120.2° | 120.0° |
| N03 | C04 | H04 | 119.9° | 120.0° |
| C04 | C05 | C06 | 116.3° | 120.0° |
| C04 | C05 | N14 | 120.1° | 119.9° |
| C05 | C04 | H04 | 119.9° | 120.0° |
| C06 | C05 | N14 | 123.5° | 120.1° |
| C05 | C06 | S07 | 106.5° | 125.3° |
| C05 | C06 | C10 | 148.7° | 125.3° |
| C05 | N14 | C15 | 119.4° | 120.0° |
| S07 | C06 | C10 | 104.3° | 109.5° |
| C06 | S07 | C08 | 103.6° | 91.0° |
| C06 | C10 | C09 | 108.5° | 114.7° |
| C06 | C10 | C11 | 137.8° | 122.7° |
| S07 | C08 | C09 | 106.2° | 109.8° |
| S07 | C08 | H08 | 126.9° | 125.1° |
| C08 | C09 | C10 | 107.6° | 115.0° |
| C09 | C08 | H08 | 126.9° | 125.1° |
| C08 | C09 | H09 | 126.2° | 122.5° |
| C09 | C10 | C11 | 109.6° | 122.6° |
| C10 | C09 | H09 | 126.2° | 122.5° |
| C10 | C11 | C12 | 141.4° | 117.5° |
| C10 | C11 | C13 | 152.5° | 117.5° |
| C10 | C11 | H11 | 35.7° | 115.5° |
| C12 | C11 | C13 | 59.5° | 60.0° |
| C11 | C12 | C13 | 60.2° | 60.0° |
| C11 | C12 | H121 | 130.8° | 117.5° |
| C11 | C12 | H122 | 135.9° | 117.5° |
| C12 | C11 | H11 | 151.8° | 117.5° |
| C11 | C13 | C12 | 60.3° | 60.0° |
| C11 | C13 | H131 | 130.8° | 117.5° |
| C11 | C13 | H132 | 135.8° | 117.5° |
| C13 | C11 | H11 | 138.9° | 117.6° |
| C13 | C12 | H121 | 130.8° | 117.5° |
| C13 | C12 | H122 | 135.9° | 117.4° |
| C12 | C13 | H131 | 130.8° | 117.5° |
| C12 | C13 | H132 | 135.9° | 117.5° |
| N14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C16 | C17 | 121.4° | 109.5° |
| C15 | C16 | C24 | 119.6° | 109.5° |
| C15 | C16 | H16 | 85.8° | 109.5° |
| C17 | C16 | C24 | 117.7° | 109.5° |
| C16 | C17 | C18 | 119.3° | 109.5° |
| C17 | C16 | H16 | 94.1° | 109.4° |
| C16 | C17 | H171 | 106.3° | 109.5° |
| C16 | C17 | H172 | 104.0° | 109.5° |
| C16 | C24 | C23 | 114.8° | 109.5° |
| C24 | C16 | H16 | 101.7° | 109.5° |
| C16 | C24 | H241 | 107.8° | 109.5° |
| C16 | C24 | H242 | 106.5° | 109.5° |
| C17 | C18 | C19 | 115.5° | 109.4° |
| C18 | C17 | H171 | 106.3° | 109.5° |
| C18 | C17 | H172 | 104.0° | 109.5° |
| C17 | C18 | H181 | 107.5° | 109.5° |
| C17 | C18 | H182 | 106.1° | 109.5° |
| C18 | C19 | C20 | 120.4° | 109.5° |
| C18 | C19 | C23 | 111.5° | 109.5° |
| C19 | C18 | H181 | 107.5° | 109.4° |
| C19 | C18 | H182 | 106.1° | 109.4° |
| C18 | C19 | H19 | 104.9° | 109.5° |
| C20 | C19 | C23 | 120.4° | 109.5° |
| C19 | C20 | O21 | 120.1° | 120.0° |
| C19 | C20 | O22 | 119.9° | 120.0° |
| C20 | C19 | H19 | 88.5° | 109.5° |
| C19 | C23 | C24 | 110.0° | 109.4° |
| C23 | C19 | H19 | 105.0° | 109.4° |
| C19 | C23 | H231 | 109.3° | 109.5° |
| C19 | C23 | H232 | 109.2° | 109.5° |
| O21 | C20 | O22 | 120.0° | 120.1° |
| C20 | O22 | H22 | 109.5° | 117.0° |
| C23 | C24 | H241 | 107.7° | 109.5° |
| C23 | C24 | H242 | 106.6° | 109.5° |
| C24 | C23 | H231 | 109.3° | 109.4° |
| C24 | C23 | H232 | 109.2° | 109.5° |
| H011 | N01 | H012 | 109.4° | 120.0° |
| H121 | C12 | H122 | 74.9° | 115.6° |
| H131 | C13 | H132 | 74.9° | 115.6° |
| H171 | C17 | H172 | 117.5° | 109.4° |
| H241 | C24 | H242 | 113.7° | 109.5° |
| H181 | C18 | H182 | 114.3° | 109.5° |
| H231 | C23 | H232 | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C15 | 179.4° | 179.7° |
| N01 | C02 | N03 | C04 | 179.5° | 180.0° |
| N01 | C02 | C15 | N14 | 179.7° | 179.7° |
| N01 | C02 | C15 | C16 | 1.8° | 0.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.6° |
| C02 | N03 | C04 | C05 | 0.1° | 0.0° |
| N03 | C02 | C15 | N14 | 0.3° | 0.5° |
| N03 | C02 | C15 | C16 | 177.6° | 179.7° |
| N03 | C02 | N01 | H011 | 9.4° | 6.9° |
| N03 | C02 | N01 | H012 | 110.6° | 172.7° |
| C02 | N03 | C04 | H04 | 179.9° | 180.0° |
| C15 | C02 | N03 | C04 | 0.1° | 0.2° |
| C02 | C15 | N14 | C05 | 0.4° | 0.6° |
| C02 | C15 | N14 | C16 | 177.9° | 179.7° |
| C02 | C15 | C16 | C17 | 141.6° | 113.5° |
| C02 | C15 | C16 | C24 | 51.6° | 126.5° |
| C15 | C02 | N01 | H011 | 170.0° | 172.9° |
| C15 | C02 | N01 | H012 | 70.0° | 7.5° |
| C02 | C15 | C16 | H16 | 49.4° | 6.5° |
| N03 | C04 | C05 | H04 | 180.0° | 180.0° |
| N03 | C04 | C05 | C06 | 179.2° | 180.0° |
| N03 | C04 | C05 | N14 | 0.3° | 0.0° |
| C04 | C05 | C06 | N14 | 178.9° | 180.0° |
| C04 | C05 | C06 | S07 | 157.3° | 46.6° |
| C04 | C05 | C06 | C10 | 11.5° | 133.2° |
| C04 | C05 | N14 | C15 | 0.4° | 0.3° |
| C05 | C06 | S07 | C10 | 174.0° | 179.8° |
| C05 | C06 | S07 | C08 | 177.8° | 180.0° |
| C05 | C06 | C10 | C09 | 169.7° | 179.8° |
| C05 | C06 | C10 | C11 | 16.0° | 0.1° |
| C06 | C05 | N14 | C15 | 179.3° | 179.7° |
| C06 | C05 | C04 | H04 | 0.8° | 0.0° |
| N14 | C05 | C06 | S07 | 23.8° | 133.4° |
| N14 | C05 | C06 | C10 | 167.4° | 46.8° |
| C05 | N14 | C15 | C16 | 177.4° | 179.7° |
| N14 | C05 | C04 | H04 | 179.7° | 180.0° |
| C06 | S07 | C08 | C09 | 15.4° | 0.0° |
| S07 | C06 | C10 | C09 | 21.3° | 0.4° |
| S07 | C06 | C10 | C11 | 175.1° | 179.7° |
| C06 | S07 | C08 | H08 | 164.6° | 179.9° |
| C10 | C06 | S07 | C08 | 3.7° | 0.2° |
| C06 | C10 | C09 | C08 | 32.9° | 0.5° |
| C06 | C10 | C09 | C11 | 161.6° | 179.8° |
| C06 | C10 | C11 | C12 | 91.4° | 125.0° |
| C06 | C10 | C11 | C13 | 138.4° | 166.4° |
| C06 | C10 | C11 | H11 | 41.3° | 20.6° |
| C06 | C10 | C09 | H09 | 147.0° | 179.8° |
| S07 | C08 | C09 | H08 | 180.0° | 179.9° |
| S07 | C08 | C09 | C10 | 29.2° | 0.3° |
| S07 | C08 | C09 | H09 | 150.8° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 165.4° | 179.7° |
| C09 | C10 | C11 | C12 | 115.0° | 54.8° |
| C09 | C10 | C11 | C13 | 15.2° | 13.8° |
| C10 | C09 | C08 | H08 | 150.8° | 179.7° |
| C09 | C10 | C11 | H11 | 112.3° | 159.6° |
| C10 | C11 | C12 | C13 | 155.8° | 107.5° |
| C10 | C11 | C12 | H11 | 65.3° | 144.9° |
| C10 | C11 | C13 | H11 | 61.7° | 145.1° |
| C10 | C11 | C12 | H121 | 84.1° | 145.0° |
| C10 | C11 | C12 | H122 | 29.1° | 0.1° |
| C10 | C11 | C13 | H131 | 26.4° | 0.0° |
| C10 | C11 | C13 | H132 | 86.8° | 145.0° |
| C11 | C10 | C09 | H09 | 14.6° | 0.1° |
| C12 | C11 | C13 | H11 | 151.8° | 107.5° |
| C11 | C12 | C13 | H121 | 120.0° | 107.5° |
| C11 | C12 | C13 | H122 | 126.7° | 107.5° |
| C11 | C12 | H121 | H122 | 138.5° | 145.7° |
| C12 | C11 | C13 | H131 | 120.0° | 107.5° |
| C12 | C11 | C13 | H132 | 126.7° | 107.5° |
| C11 | C13 | H131 | H132 | 138.5° | 145.7° |
| C13 | C12 | H121 | H122 | 138.5° | 145.7° |
| C12 | C13 | H131 | H132 | 138.5° | 145.7° |
| N14 | C15 | C16 | C17 | 40.5° | 66.3° |
| N14 | C15 | C16 | C24 | 126.3° | 53.8° |
| N14 | C15 | C16 | H16 | 132.7° | 173.8° |
| C15 | C16 | C17 | C24 | 167.0° | 120.0° |
| C15 | C16 | C17 | H16 | 87.5° | 120.0° |
| C15 | C16 | C24 | H16 | 91.8° | 120.0° |
| C15 | C16 | C17 | C18 | 168.9° | 180.0° |
| C15 | C16 | C24 | C23 | 148.6° | 180.0° |
| C15 | C16 | C17 | H171 | 71.1° | 59.9° |
| C15 | C16 | C17 | H172 | 53.6° | 60.0° |
| C15 | C16 | C24 | H241 | 28.6° | 60.0° |
| C15 | C16 | C24 | H242 | 93.7° | 60.0° |
| C17 | C16 | C24 | H16 | 101.0° | 120.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.1° |
| C16 | C17 | C18 | H172 | 115.3° | 120.0° |
| C16 | C17 | C18 | C19 | 11.1° | 60.0° |
| C17 | C16 | C24 | C23 | 18.6° | 60.0° |
| C16 | C17 | H171 | H172 | 115.9° | 120.0° |
| C17 | C16 | C24 | H241 | 138.6° | 60.0° |
| C17 | C16 | C24 | H242 | 99.0° | 180.0° |
| C16 | C17 | C18 | H181 | 131.1° | 59.9° |
| C16 | C17 | C18 | H182 | 106.2° | 180.0° |
| C24 | C16 | C17 | C18 | 1.9° | 60.0° |
| C16 | C24 | C23 | C19 | 51.5° | 60.0° |
| C16 | C24 | C23 | H241 | 120.0° | 120.0° |
| C16 | C24 | C23 | H242 | 117.6° | 120.0° |
| C24 | C16 | C17 | H171 | 121.9° | 179.9° |
| C24 | C16 | C17 | H172 | 113.4° | 60.0° |
| C16 | C24 | H241 | H242 | 117.8° | 120.0° |
| C16 | C24 | C23 | H231 | 171.5° | 60.0° |
| C16 | C24 | C23 | H232 | 68.3° | 180.0° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 117.3° | 120.0° |
| C17 | C18 | C19 | C20 | 166.0° | 60.0° |
| C17 | C18 | C19 | C23 | 44.3° | 60.0° |
| C18 | C17 | C16 | H16 | 103.6° | 60.0° |
| C18 | C17 | H171 | H172 | 116.0° | 119.9° |
| C17 | C18 | H181 | H182 | 117.6° | 120.1° |
| C17 | C18 | C19 | H19 | 68.8° | 180.0° |
| C18 | C19 | C20 | C23 | 147.0° | 120.0° |
| C18 | C19 | C20 | H19 | 106.5° | 120.0° |
| C18 | C19 | C23 | H19 | 113.1° | 120.0° |
| C18 | C19 | C20 | O21 | 137.6° | 0.0° |
| C18 | C19 | C20 | O22 | 42.0° | 180.0° |
| C18 | C19 | C23 | C24 | 65.0° | 60.0° |
| C19 | C18 | C17 | H171 | 108.9° | 180.0° |
| C19 | C18 | C17 | H172 | 126.4° | 60.1° |
| C19 | C18 | H181 | H182 | 117.5° | 119.9° |
| C18 | C19 | C23 | H231 | 174.9° | 59.9° |
| C18 | C19 | C23 | H232 | 54.8° | 180.0° |
| C20 | C19 | C23 | H19 | 97.2° | 120.0° |
| C19 | C20 | O21 | O22 | 179.5° | 179.9° |
| C20 | C19 | C23 | C24 | 145.2° | 60.0° |
| C20 | C19 | C18 | H181 | 46.0° | 180.0° |
| C20 | C19 | C18 | H182 | 76.7° | 60.0° |
| C20 | C19 | C23 | H231 | 25.2° | 180.0° |
| C20 | C19 | C23 | H232 | 95.0° | 60.0° |
| C19 | C20 | O22 | H22 | 179.5° | 180.0° |
| C23 | C19 | C20 | O21 | 75.4° | 120.0° |
| C23 | C19 | C20 | O22 | 105.1° | 59.9° |
| C19 | C23 | C24 | H231 | 120.0° | 120.0° |
| C19 | C23 | C24 | H232 | 119.8° | 120.0° |
| C19 | C23 | C24 | H241 | 171.5° | 60.0° |
| C19 | C23 | C24 | H242 | 66.1° | 180.0° |
| C23 | C19 | C18 | H181 | 164.3° | 60.0° |
| C23 | C19 | C18 | H182 | 73.0° | 180.0° |
| C19 | C23 | H231 | H232 | 119.8° | 120.1° |
| O21 | C20 | C19 | H19 | 31.1° | 120.0° |
| O21 | C20 | O22 | H22 | 0.0° | 0.1° |
| O22 | C20 | C19 | H19 | 148.4° | 60.0° |
| C23 | C24 | C16 | H16 | 119.6° | 60.0° |
| C23 | C24 | H241 | H242 | 117.8° | 120.0° |
| C24 | C23 | C19 | H19 | 48.1° | 180.0° |
| C24 | C23 | H231 | H232 | 119.8° | 120.0° |
| H08 | C08 | C09 | H09 | 29.2° | 0.1° |
| H121 | C12 | C13 | H131 | 120.0° | 145.0° |
| H121 | C12 | C13 | H132 | 6.7° | 0.0° |
| H121 | C12 | C11 | H11 | 18.9° | 0.0° |
| H122 | C12 | C13 | H131 | 6.7° | 0.0° |
| H122 | C12 | C13 | H132 | 106.5° | 145.0° |
| H122 | C12 | C11 | H11 | 94.4° | 145.0° |
| H131 | C13 | C11 | H11 | 88.1° | 145.0° |
| H132 | C13 | C11 | H11 | 25.1° | 0.0° |
| H16 | C16 | C17 | H171 | 16.4° | 60.0° |
| H16 | C16 | C17 | H172 | 141.1° | 180.0° |
| H16 | C16 | C24 | H241 | 120.4° | 180.0° |
| H16 | C16 | C24 | H242 | 1.9° | 60.0° |
| H171 | C17 | C18 | H181 | 11.1° | 60.1° |
| H171 | C17 | C18 | H182 | 133.8° | 60.0° |
| H172 | C17 | C18 | H181 | 113.6° | 180.0° |
| H172 | C17 | C18 | H182 | 9.1° | 59.9° |
| H241 | C24 | C23 | H231 | 68.5° | 180.0° |
| H241 | C24 | C23 | H232 | 51.7° | 60.0° |
| H242 | C24 | C23 | H231 | 53.9° | 60.0° |
| H242 | C24 | C23 | H232 | 174.1° | 60.0° |
| H181 | C18 | C19 | H19 | 51.2° | 60.0° |
| H182 | C18 | C19 | H19 | 173.9° | 60.0° |
| H19 | C19 | C23 | H231 | 71.9° | 60.1° |
| H19 | C19 | C23 | H232 | 167.9° | 60.0° |
