QCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | N30 | sing | 1.42Å | 1.36Å | |
| N30 | C02 | sing | 1.35Å | 1.41Å | |
| O01 | C02 | doub | 1.22Å | 1.20Å | |
| C02 | C03 | sing | 1.48Å | 1.49Å | |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.35Å | |
| N07 | C08 | sing | 1.35Å | 1.38Å | |
| O27 | C08 | doub | 1.21Å | 1.24Å | |
| C08 | O09 | sing | 1.35Å | 1.35Å | |
| O09 | C10 | sing | 1.45Å | 1.38Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C24 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.38Å | Aromatic |
| C23 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C25 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.48Å | |
| C17 | N18 | sing | 1.47Å | 1.45Å | |
| C21 | N18 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| N18 | C19 | sing | 1.47Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| O31 | H311 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | N30 | C02 | 121.8° | 120.0° |
| O31 | N30 | H301 | 119.1° | 120.0° |
| N30 | O31 | H311 | 109.5° | 114.0° |
| N30 | C02 | O01 | 119.1° | 120.0° |
| N30 | C02 | C03 | 115.2° | 120.0° |
| C02 | N30 | H301 | 119.1° | 120.1° |
| O01 | C02 | C03 | 124.9° | 120.0° |
| C02 | C03 | C04 | 125.1° | 120.1° |
| C02 | C03 | C29 | 120.4° | 120.1° |
| C04 | C03 | C29 | 114.2° | 119.9° |
| C03 | C04 | C05 | 123.3° | 119.9° |
| C03 | C04 | H041 | 118.4° | 120.0° |
| C03 | C29 | C28 | 122.5° | 119.9° |
| C03 | C29 | H291 | 118.8° | 120.1° |
| C04 | C05 | C06 | 121.6° | 120.1° |
| C05 | C04 | H041 | 118.3° | 120.1° |
| C04 | C05 | H051 | 119.2° | 119.9° |
| C29 | C28 | C06 | 123.4° | 120.1° |
| C29 | C28 | H281 | 118.3° | 120.0° |
| C28 | C29 | H291 | 118.8° | 120.0° |
| C05 | C06 | C28 | 115.1° | 120.2° |
| C05 | C06 | N07 | 121.4° | 119.9° |
| C06 | C05 | H051 | 119.2° | 120.0° |
| C28 | C06 | N07 | 123.5° | 119.9° |
| C06 | C28 | H281 | 118.3° | 120.0° |
| C06 | N07 | C08 | 126.2° | 119.9° |
| C06 | N07 | H071 | 116.9° | 120.0° |
| N07 | C08 | O27 | 123.9° | 120.1° |
| N07 | C08 | O09 | 117.6° | 119.9° |
| C08 | N07 | H071 | 116.9° | 120.1° |
| O27 | C08 | O09 | 118.5° | 120.0° |
| C08 | O09 | C10 | 122.1° | 117.0° |
| O09 | C10 | C11 | 115.2° | 109.4° |
| O09 | C10 | H101 | 108.0° | 109.4° |
| O09 | C10 | H102 | 108.0° | 109.5° |
| C10 | C11 | C12 | 118.9° | 119.5° |
| C10 | C11 | C26 | 124.5° | 119.5° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C11 | C10 | H102 | 108.0° | 109.5° |
| C11 | C12 | C13 | 123.2° | 119.7° |
| C12 | C11 | C26 | 116.6° | 121.0° |
| C11 | C12 | H121 | 118.4° | 120.2° |
| C12 | C13 | C24 | 120.7° | 121.3° |
| C12 | C13 | C14 | 121.1° | 119.3° |
| C13 | C12 | H121 | 118.4° | 120.2° |
| C13 | C24 | C23 | 121.5° | 119.7° |
| C24 | C13 | C14 | 118.2° | 119.4° |
| C13 | C24 | H241 | 119.2° | 120.2° |
| C24 | C23 | C16 | 122.2° | 120.9° |
| C24 | C23 | H231 | 118.9° | 119.5° |
| C23 | C24 | H241 | 119.3° | 120.1° |
| C11 | C26 | C25 | 121.7° | 120.9° |
| C11 | C26 | H261 | 119.1° | 119.5° |
| C13 | C14 | C25 | 116.4° | 119.4° |
| C13 | C14 | C15 | 119.6° | 119.4° |
| C23 | C16 | C15 | 117.5° | 121.0° |
| C23 | C16 | C17 | 118.3° | 119.5° |
| C16 | C23 | H231 | 118.9° | 119.5° |
| C26 | C25 | C14 | 121.1° | 119.7° |
| C26 | C25 | H251 | 119.5° | 120.1° |
| C25 | C26 | H261 | 119.2° | 119.5° |
| C25 | C14 | C15 | 124.0° | 121.3° |
| C14 | C25 | H251 | 119.5° | 120.2° |
| C14 | C15 | C16 | 121.0° | 119.6° |
| C14 | C15 | H151 | 119.5° | 120.2° |
| C15 | C16 | C17 | 124.2° | 119.5° |
| C16 | C15 | H151 | 119.5° | 120.2° |
| C16 | C17 | N18 | 114.2° | 109.5° |
| C16 | C17 | H171 | 108.3° | 109.5° |
| C16 | C17 | H172 | 108.3° | 109.5° |
| C17 | N18 | C21 | 108.0° | 111.0° |
| C17 | N18 | C19 | 106.2° | 111.0° |
| N18 | C17 | H171 | 108.2° | 109.4° |
| N18 | C17 | H172 | 108.3° | 109.5° |
| N18 | C21 | C22 | 111.4° | 109.5° |
| C21 | N18 | C19 | 113.0° | 111.0° |
| N18 | C21 | H211 | 109.0° | 109.4° |
| N18 | C21 | H212 | 109.0° | 109.4° |
| C22 | C21 | H211 | 109.0° | 109.5° |
| C22 | C21 | H212 | 109.0° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| N18 | C19 | C20 | 113.4° | 109.5° |
| N18 | C19 | H191 | 108.5° | 109.5° |
| N18 | C19 | H192 | 108.5° | 109.5° |
| C20 | C19 | H191 | 108.5° | 109.5° |
| C20 | C19 | H192 | 108.5° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | N30 | C02 | H301 | 180.0° | 180.0° |
| O31 | N30 | C02 | O01 | 6.0° | 0.3° |
| O31 | N30 | C02 | C03 | 176.3° | 179.9° |
| N30 | C02 | O01 | C03 | 169.3° | 179.6° |
| N30 | C02 | C03 | C04 | 26.6° | 180.0° |
| N30 | C02 | C03 | C29 | 146.0° | 0.2° |
| C02 | N30 | O31 | H311 | 2.8° | 180.0° |
| O01 | C02 | C03 | C04 | 163.7° | 0.4° |
| O01 | C02 | C03 | C29 | 23.7° | 179.4° |
| O01 | C02 | N30 | H301 | 174.0° | 179.7° |
| C02 | C03 | C04 | C29 | 173.1° | 179.8° |
| C02 | C03 | C04 | C05 | 175.3° | 180.0° |
| C02 | C03 | C29 | C28 | 175.5° | 179.7° |
| C02 | C03 | C04 | H041 | 4.7° | 0.0° |
| C02 | C03 | C29 | H291 | 4.5° | 0.1° |
| C03 | C02 | N30 | H301 | 3.7° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C29 | C28 | 2.1° | 0.5° |
| C03 | C04 | C05 | C06 | 1.1° | 0.0° |
| C03 | C04 | C05 | H051 | 178.9° | 180.0° |
| C04 | C03 | C29 | H291 | 177.9° | 179.7° |
| C29 | C03 | C04 | C05 | 2.2° | 0.2° |
| C03 | C29 | C28 | H291 | 180.0° | 179.8° |
| C03 | C29 | C28 | C06 | 0.8° | 0.5° |
| C29 | C03 | C04 | H041 | 177.8° | 179.8° |
| C03 | C29 | C28 | H281 | 179.2° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C28 | 0.3° | 0.0° |
| C04 | C05 | C06 | N07 | 178.8° | 179.9° |
| C29 | C28 | C06 | C05 | 0.5° | 0.2° |
| C29 | C28 | C06 | H281 | 180.0° | 179.8° |
| C29 | C28 | C06 | N07 | 178.9° | 179.8° |
| C05 | C06 | C28 | N07 | 178.4° | 180.0° |
| C05 | C06 | N07 | C08 | 133.5° | 144.3° |
| C06 | C05 | C04 | H041 | 178.9° | 179.9° |
| C05 | C06 | C28 | H281 | 179.5° | 180.0° |
| C05 | C06 | N07 | H071 | 46.5° | 35.6° |
| C28 | C06 | N07 | C08 | 44.9° | 35.7° |
| C28 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C28 | C29 | H291 | 179.2° | 179.7° |
| C28 | C06 | N07 | H071 | 135.2° | 144.3° |
| C06 | N07 | C08 | H071 | 180.0° | 180.0° |
| C06 | N07 | C08 | O27 | 8.1° | 5.1° |
| C06 | N07 | C08 | O09 | 172.2° | 175.0° |
| N07 | C06 | C05 | H051 | 1.2° | 0.1° |
| N07 | C06 | C28 | H281 | 1.1° | 0.0° |
| N07 | C08 | O27 | O09 | 179.7° | 179.9° |
| N07 | C08 | O09 | C10 | 177.6° | 180.0° |
| O27 | C08 | O09 | C10 | 2.2° | 0.1° |
| O27 | C08 | N07 | H071 | 171.9° | 174.9° |
| C08 | O09 | C10 | C11 | 76.6° | 180.0° |
| C08 | O09 | C10 | H101 | 162.5° | 60.1° |
| C08 | O09 | C10 | H102 | 44.3° | 59.9° |
| O09 | C08 | N07 | H071 | 7.8° | 5.0° |
| O09 | C10 | C11 | H101 | 120.9° | 119.9° |
| O09 | C10 | C11 | H102 | 120.9° | 120.0° |
| O09 | C10 | C11 | C12 | 100.1° | 89.7° |
| O09 | C10 | C11 | C26 | 79.8° | 90.1° |
| O09 | C10 | H101 | H102 | 117.4° | 120.0° |
| C10 | C11 | C12 | C26 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C26 | C25 | 180.0° | 179.7° |
| C11 | C10 | H101 | H102 | 117.4° | 120.0° |
| C10 | C11 | C12 | H121 | 0.2° | 0.0° |
| C10 | C11 | C26 | H261 | 0.0° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C24 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C26 | C25 | 0.1° | 0.5° |
| C12 | C11 | C10 | H101 | 139.0° | 30.2° |
| C12 | C11 | C10 | H102 | 20.7° | 150.3° |
| C12 | C11 | C26 | H261 | 179.9° | 179.7° |
| C12 | C13 | C24 | C14 | 179.8° | 180.0° |
| C12 | C13 | C24 | C23 | 179.9° | 180.0° |
| C13 | C12 | C11 | C26 | 0.3° | 0.2° |
| C12 | C13 | C14 | C25 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C24 | H241 | 0.1° | 0.0° |
| C13 | C24 | C23 | H241 | 180.0° | 180.0° |
| C13 | C24 | C23 | C16 | 0.2° | 0.0° |
| C24 | C13 | C14 | C25 | 179.9° | 180.0° |
| C24 | C13 | C14 | C15 | 0.0° | 0.1° |
| C24 | C13 | C12 | H121 | 0.4° | 0.0° |
| C13 | C24 | C23 | H231 | 179.8° | 180.0° |
| C23 | C24 | C13 | C14 | 0.2° | 0.0° |
| C24 | C23 | C16 | H231 | 180.0° | 180.0° |
| C24 | C23 | C16 | C15 | 0.0° | 0.0° |
| C24 | C23 | C16 | C17 | 179.5° | 180.0° |
| C11 | C26 | C25 | H261 | 180.0° | 179.8° |
| C11 | C26 | C25 | C14 | 0.2° | 0.4° |
| C26 | C11 | C10 | H101 | 41.1° | 150.0° |
| C26 | C11 | C10 | H102 | 159.3° | 29.9° |
| C26 | C11 | C12 | H121 | 179.7° | 179.8° |
| C11 | C26 | C25 | H251 | 179.8° | 179.8° |
| C13 | C14 | C25 | C26 | 0.3° | 0.2° |
| C13 | C14 | C25 | C15 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H121 | 179.8° | 179.9° |
| C13 | C14 | C15 | H151 | 179.9° | 179.9° |
| C14 | C13 | C24 | H241 | 179.8° | 180.0° |
| C13 | C14 | C25 | H251 | 179.7° | 180.0° |
| C23 | C16 | C15 | C14 | 0.1° | 0.0° |
| C23 | C16 | C15 | C17 | 179.5° | 180.0° |
| C23 | C16 | C17 | N18 | 171.5° | 90.0° |
| C23 | C16 | C15 | H151 | 179.9° | 180.0° |
| C23 | C16 | C17 | H171 | 67.8° | 30.0° |
| C23 | C16 | C17 | H172 | 50.8° | 150.0° |
| C16 | C23 | C24 | H241 | 179.8° | 180.0° |
| C26 | C25 | C14 | H251 | 180.0° | 179.8° |
| C26 | C25 | C14 | C15 | 179.6° | 179.7° |
| C25 | C14 | C15 | C16 | 180.0° | 180.0° |
| C25 | C14 | C15 | H151 | 0.0° | 0.0° |
| C14 | C25 | C26 | H261 | 179.8° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C14 | C25 | H251 | 0.4° | 0.1° |
| C15 | C16 | C17 | N18 | 9.0° | 90.0° |
| C15 | C16 | C17 | H171 | 111.7° | 150.0° |
| C15 | C16 | C17 | H172 | 129.7° | 30.0° |
| C15 | C16 | C23 | H231 | 180.0° | 180.0° |
| C16 | C17 | N18 | H171 | 120.7° | 120.0° |
| C16 | C17 | N18 | H172 | 120.7° | 120.0° |
| C16 | C17 | N18 | C21 | 84.3° | 170.0° |
| C16 | C17 | N18 | C19 | 154.2° | 66.0° |
| C17 | C16 | C15 | H151 | 0.4° | 0.0° |
| C16 | C17 | H171 | H172 | 117.8° | 120.0° |
| C17 | C16 | C23 | H231 | 0.5° | 0.0° |
| C17 | N18 | C21 | C19 | 117.2° | 124.0° |
| C17 | N18 | C21 | C22 | 129.3° | 75.8° |
| C17 | N18 | C19 | C20 | 174.1° | 164.3° |
| N18 | C17 | H171 | H172 | 117.8° | 120.0° |
| C17 | N18 | C19 | H191 | 65.3° | 75.7° |
| C17 | N18 | C19 | H192 | 53.5° | 44.3° |
| C17 | N18 | C21 | H211 | 110.4° | 44.2° |
| C17 | N18 | C21 | H212 | 9.0° | 164.1° |
| N18 | C21 | C22 | H211 | 120.3° | 120.0° |
| N18 | C21 | C22 | H212 | 120.3° | 120.0° |
| C21 | N18 | C19 | C20 | 55.9° | 71.7° |
| C21 | N18 | C17 | H171 | 155.0° | 70.0° |
| C21 | N18 | C17 | H172 | 36.4° | 50.0° |
| C21 | N18 | C19 | H191 | 176.5° | 48.3° |
| C21 | N18 | C19 | H192 | 64.7° | 168.3° |
| N18 | C21 | H211 | H212 | 119.1° | 119.9° |
| N18 | C21 | C22 | H221 | 180.0° | 64.3° |
| N18 | C21 | C22 | H223 | 60.0° | 175.7° |
| N18 | C21 | C22 | H222 | 60.0° | 55.7° |
| C22 | C21 | N18 | C19 | 113.5° | 160.2° |
| C22 | C21 | H211 | H212 | 119.1° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.1° |
| N18 | C19 | C20 | H191 | 120.6° | 120.0° |
| N18 | C19 | C20 | H192 | 120.6° | 120.0° |
| C19 | N18 | C17 | H171 | 33.5° | 54.0° |
| C19 | N18 | C17 | H172 | 85.0° | 174.0° |
| N18 | C19 | H191 | H192 | 118.2° | 120.0° |
| N18 | C19 | C20 | H201 | 180.0° | 60.9° |
| N18 | C19 | C20 | H202 | 60.0° | 179.1° |
| N18 | C19 | C20 | H203 | 60.0° | 59.1° |
| C19 | N18 | C21 | H211 | 6.7° | 79.8° |
| C19 | N18 | C21 | H212 | 126.2° | 40.1° |
| C20 | C19 | H191 | H192 | 118.2° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 1.1° | 0.1° |
| H191 | C19 | C20 | H201 | 59.4° | 179.1° |
| H191 | C19 | C20 | H202 | 179.4° | 59.1° |
| H191 | C19 | C20 | H203 | 60.6° | 60.9° |
| H192 | C19 | C20 | H201 | 59.4° | 59.1° |
| H192 | C19 | C20 | H202 | 60.6° | 60.9° |
| H192 | C19 | C20 | H203 | 179.4° | 179.1° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H211 | C21 | C22 | H221 | 59.8° | 175.8° |
| H211 | C21 | C22 | H223 | 179.7° | 55.7° |
| H211 | C21 | C22 | H222 | 60.3° | 64.3° |
| H212 | C21 | C22 | H221 | 59.7° | 55.7° |
| H212 | C21 | C22 | H223 | 60.3° | 64.3° |
| H212 | C21 | C22 | H222 | 179.7° | 175.7° |
| H221 | C22 | H223 | H222 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H251 | C25 | C26 | H261 | 0.2° | 0.1° |
| H281 | C28 | C29 | H291 | 0.8° | 0.1° |
| H301 | N30 | O31 | H311 | 177.2° | 0.0° |
