RLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N22 | sing | 1.35Å | 1.47Å | |
| C02 | C03 | sing | 1.52Å | 1.49Å | |
| N22 | N21 | sing | 1.39Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C05 | sing | 1.53Å | 1.53Å | |
| C03 | C06 | sing | 1.51Å | 1.49Å | |
| N21 | C06 | doub | 1.29Å | 1.47Å | |
| C06 | C07 | sing | 1.47Å | 1.53Å | |
| C07 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| C13 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.55Å | 1.37Å | |
| C15 | O14 | sing | 1.43Å | 1.40Å | |
| C15 | C16 | sing | 1.55Å | 1.60Å | |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.54Å | 1.66Å | |
| C16 | C17 | sing | 1.54Å | 1.60Å | |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C17 | C18 | sing | 1.54Å | 1.36Å | |
| O11 | C12 | sing | 1.43Å | 1.40Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N22 | 125.9° | 127.3° |
| O01 | C02 | C03 | 125.8° | 127.3° |
| N22 | C02 | C03 | 108.3° | 105.4° |
| C02 | N22 | N21 | 108.2° | 111.3° |
| C02 | N22 | H221 | 125.9° | 124.3° |
| C02 | C03 | C04 | 110.1° | 110.6° |
| C02 | C03 | C05 | 110.0° | 110.6° |
| C02 | C03 | C06 | 106.5° | 103.6° |
| N22 | N21 | C06 | 108.4° | 112.8° |
| N21 | N22 | H221 | 125.9° | 124.4° |
| C04 | C03 | C05 | 110.3° | 110.6° |
| C04 | C03 | C06 | 110.0° | 110.7° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C05 | C03 | C06 | 110.0° | 110.6° |
| C03 | C05 | H052 | 109.5° | 109.4° |
| C03 | C05 | H051 | 109.5° | 109.5° |
| C03 | C05 | H053 | 109.4° | 109.5° |
| C03 | C06 | N21 | 108.4° | 106.9° |
| C03 | C06 | C07 | 125.7° | 126.5° |
| N21 | C06 | C07 | 125.8° | 126.6° |
| C06 | C07 | C20 | 120.0° | 120.1° |
| C06 | C07 | C08 | 120.1° | 120.1° |
| C20 | C07 | C08 | 120.0° | 119.8° |
| C07 | C20 | C13 | 120.2° | 119.9° |
| C07 | C20 | H201 | 119.9° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C20 | C13 | O14 | 121.1° | 120.0° |
| C20 | C13 | C10 | 119.6° | 120.0° |
| C13 | C20 | H201 | 119.9° | 120.1° |
| C08 | C09 | C10 | 120.0° | 120.2° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | H091 | 120.0° | 119.9° |
| O14 | C13 | C10 | 119.2° | 120.0° |
| C13 | O14 | C15 | 112.5° | 117.0° |
| C13 | C10 | C09 | 120.2° | 120.2° |
| C13 | C10 | O11 | 119.8° | 119.9° |
| C19 | C15 | O14 | 111.2° | 110.8° |
| C19 | C15 | C16 | 105.7° | 102.7° |
| C15 | C19 | C18 | 106.3° | 104.2° |
| C15 | C19 | H191 | 110.3° | 110.5° |
| C15 | C19 | H192 | 110.2° | 110.6° |
| C19 | C15 | H151 | 111.4° | 110.7° |
| O14 | C15 | C16 | 109.5° | 110.8° |
| O14 | C15 | H151 | 110.8° | 110.7° |
| C15 | C16 | C17 | 105.9° | 104.2° |
| C15 | C16 | H161 | 110.4° | 110.5° |
| C15 | C16 | H162 | 110.3° | 110.6° |
| C16 | C15 | H151 | 108.1° | 110.9° |
| C09 | C10 | O11 | 120.0° | 120.0° |
| C10 | C09 | H091 | 120.0° | 119.9° |
| C19 | C18 | C17 | 105.9° | 106.6° |
| C19 | C18 | H181 | 110.4° | 110.1° |
| C19 | C18 | H182 | 110.4° | 110.1° |
| C18 | C19 | H191 | 110.2° | 110.5° |
| C18 | C19 | H192 | 110.2° | 110.5° |
| C16 | C17 | C18 | 105.3° | 106.6° |
| C17 | C16 | H161 | 110.4° | 110.5° |
| C17 | C16 | H162 | 110.4° | 110.5° |
| C16 | C17 | H171 | 110.5° | 110.0° |
| C16 | C17 | H172 | 110.5° | 110.1° |
| C10 | O11 | C12 | 113.9° | 117.0° |
| C18 | C17 | H171 | 110.5° | 110.0° |
| C18 | C17 | H172 | 110.5° | 110.0° |
| C17 | C18 | H181 | 110.4° | 110.0° |
| C17 | C18 | H182 | 110.4° | 110.0° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O11 | C12 | H123 | 109.5° | 109.5° |
| O11 | C12 | H122 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 110.4° |
| H171 | C17 | H172 | 109.4° | 110.1° |
| H181 | C18 | H182 | 109.5° | 110.0° |
| H191 | C19 | H192 | 109.5° | 110.4° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H042 | C04 | H043 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.4° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N22 | C03 | 180.0° | 179.8° |
| O01 | C02 | N22 | N21 | 180.0° | 179.8° |
| O01 | C02 | C03 | C04 | 63.7° | 61.3° |
| O01 | C02 | C03 | C05 | 58.0° | 61.5° |
| O01 | C02 | C03 | C06 | 177.1° | 180.0° |
| O01 | C02 | N22 | H221 | 0.0° | 0.0° |
| C02 | N22 | N21 | H221 | 180.0° | 179.8° |
| N22 | C02 | C03 | C04 | 116.2° | 118.4° |
| N22 | C02 | C03 | C05 | 122.1° | 118.8° |
| N22 | C02 | C03 | C06 | 2.9° | 0.2° |
| C02 | N22 | N21 | C06 | 3.0° | 0.5° |
| C03 | C02 | N22 | N21 | 0.0° | 0.4° |
| C02 | C03 | C04 | C05 | 121.5° | 122.8° |
| C02 | C03 | C04 | C06 | 117.0° | 114.3° |
| C02 | C03 | C05 | C06 | 116.9° | 114.2° |
| C02 | C03 | C06 | N21 | 4.8° | 0.1° |
| C02 | C03 | C06 | C07 | 172.3° | 180.0° |
| C02 | C03 | C04 | H042 | 180.0° | 58.5° |
| C02 | C03 | C04 | H043 | 60.0° | 178.5° |
| C02 | C03 | C04 | H041 | 60.0° | 61.5° |
| C02 | C03 | C05 | H052 | 180.0° | 61.5° |
| C02 | C03 | C05 | H051 | 60.0° | 178.6° |
| C02 | C03 | C05 | H053 | 60.0° | 58.5° |
| C03 | C02 | N22 | H221 | 180.0° | 179.8° |
| N22 | N21 | C06 | C03 | 4.9° | 0.3° |
| N22 | N21 | C06 | C07 | 172.2° | 179.7° |
| C04 | C03 | C05 | C06 | 121.5° | 123.0° |
| C04 | C03 | C06 | N21 | 114.4° | 118.6° |
| C04 | C03 | C06 | C07 | 68.5° | 61.4° |
| C03 | C04 | H042 | H043 | 120.0° | 120.1° |
| C03 | C04 | H042 | H041 | 120.0° | 120.0° |
| C03 | C04 | H043 | H041 | 120.0° | 120.0° |
| C04 | C03 | C05 | H052 | 58.4° | 61.3° |
| C04 | C03 | C05 | H051 | 178.4° | 58.6° |
| C04 | C03 | C05 | H053 | 61.6° | 178.6° |
| C05 | C03 | C06 | N21 | 123.9° | 118.5° |
| C05 | C03 | C06 | C07 | 53.1° | 61.5° |
| C05 | C03 | C04 | H042 | 58.5° | 178.7° |
| C05 | C03 | C04 | H043 | 61.5° | 58.6° |
| C05 | C03 | C04 | H041 | 178.5° | 61.3° |
| C03 | C05 | H052 | H051 | 120.0° | 119.9° |
| C03 | C05 | H052 | H053 | 120.0° | 120.0° |
| C03 | C05 | H051 | H053 | 119.9° | 120.0° |
| C03 | C06 | N21 | C07 | 177.0° | 180.0° |
| C03 | C06 | C07 | C20 | 8.2° | 180.0° |
| C03 | C06 | C07 | C08 | 171.7° | 0.0° |
| C06 | C03 | C04 | H042 | 63.0° | 55.8° |
| C06 | C03 | C04 | H043 | 177.0° | 64.3° |
| C06 | C03 | C04 | H041 | 57.0° | 175.8° |
| C06 | C03 | C05 | H052 | 63.0° | 175.7° |
| C06 | C03 | C05 | H051 | 57.0° | 64.3° |
| C06 | C03 | C05 | H053 | 176.9° | 55.7° |
| N21 | C06 | C07 | C20 | 175.2° | 0.0° |
| N21 | C06 | C07 | C08 | 4.8° | 180.0° |
| C06 | N21 | N22 | H221 | 177.0° | 179.7° |
| C06 | C07 | C20 | C08 | 180.0° | 180.0° |
| C06 | C07 | C20 | C13 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 180.0° | 179.5° |
| C06 | C07 | C20 | H201 | 0.0° | 0.2° |
| C06 | C07 | C08 | H081 | 0.0° | 0.0° |
| C07 | C20 | C13 | H201 | 180.0° | 179.8° |
| C20 | C07 | C08 | C09 | 0.0° | 0.6° |
| C07 | C20 | C13 | O14 | 179.9° | 179.8° |
| C07 | C20 | C13 | C10 | 0.0° | 0.3° |
| C20 | C07 | C08 | H081 | 180.0° | 180.0° |
| C08 | C07 | C20 | C13 | 0.0° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.0° | 0.8° |
| C08 | C07 | C20 | H201 | 180.0° | 179.8° |
| C07 | C08 | C09 | H091 | 180.0° | 180.0° |
| C20 | C13 | O14 | C10 | 179.9° | 179.9° |
| C20 | C13 | O14 | C15 | 27.9° | 5.7° |
| C20 | C13 | C10 | C09 | 0.0° | 0.0° |
| C20 | C13 | C10 | O11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C13 | 0.0° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.2° |
| C08 | C09 | C10 | O11 | 180.0° | 179.5° |
| C13 | O14 | C15 | C19 | 69.0° | 156.2° |
| C13 | O14 | C15 | C16 | 174.6° | 90.5° |
| O14 | C13 | C10 | C09 | 179.9° | 180.0° |
| O14 | C13 | C10 | O11 | 0.1° | 0.0° |
| O14 | C13 | C20 | H201 | 0.1° | 0.0° |
| C13 | O14 | C15 | H151 | 55.4° | 33.0° |
| C10 | C13 | O14 | C15 | 152.2° | 174.3° |
| C13 | C10 | C09 | O11 | 180.0° | 180.0° |
| C13 | C10 | O11 | C12 | 149.9° | 180.0° |
| C10 | C13 | C20 | H201 | 180.0° | 180.0° |
| C13 | C10 | C09 | H091 | 180.0° | 179.7° |
| C19 | C15 | O14 | C16 | 116.4° | 113.3° |
| C19 | C15 | O14 | H151 | 124.4° | 123.2° |
| C19 | C15 | C16 | H151 | 119.4° | 118.3° |
| C15 | C19 | C18 | H191 | 119.5° | 118.7° |
| C15 | C19 | C18 | H192 | 119.5° | 118.8° |
| C19 | C15 | C16 | C17 | 8.0° | 37.9° |
| C15 | C19 | C18 | C17 | 35.5° | 23.6° |
| C19 | C15 | C16 | H161 | 111.4° | 80.8° |
| C19 | C15 | C16 | H162 | 127.5° | 156.6° |
| C15 | C19 | C18 | H181 | 84.0° | 95.6° |
| C15 | C19 | C18 | H182 | 154.9° | 142.9° |
| C15 | C19 | H191 | H192 | 121.5° | 122.6° |
| O14 | C15 | C16 | H151 | 120.8° | 123.3° |
| O14 | C15 | C19 | C18 | 94.9° | 156.2° |
| O14 | C15 | C16 | C17 | 111.8° | 156.2° |
| O14 | C15 | C16 | H161 | 128.7° | 37.5° |
| O14 | C15 | C16 | H162 | 7.6° | 85.0° |
| O14 | C15 | C19 | H191 | 24.6° | 85.0° |
| O14 | C15 | C19 | H192 | 145.6° | 37.5° |
| C16 | C15 | C19 | C18 | 23.8° | 37.9° |
| C15 | C16 | C17 | H161 | 119.4° | 118.7° |
| C15 | C16 | C17 | H162 | 119.4° | 118.8° |
| C15 | C16 | C17 | C18 | 14.9° | 23.6° |
| C15 | C16 | H161 | H162 | 121.6° | 122.7° |
| C15 | C16 | C17 | H171 | 104.5° | 95.7° |
| C15 | C16 | C17 | H172 | 134.2° | 142.9° |
| C16 | C15 | C19 | H191 | 143.3° | 156.6° |
| C16 | C15 | C19 | H192 | 95.7° | 80.8° |
| C09 | C10 | O11 | C12 | 30.1° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 28.1° | 0.0° |
| C19 | C18 | C17 | H181 | 119.5° | 119.3° |
| C19 | C18 | C17 | H182 | 119.4° | 119.4° |
| C19 | C18 | C17 | H171 | 91.2° | 119.3° |
| C19 | C18 | C17 | H172 | 147.5° | 119.3° |
| C19 | C18 | H181 | H182 | 121.7° | 121.5° |
| C18 | C19 | H191 | H192 | 121.4° | 122.5° |
| C18 | C19 | C15 | H151 | 141.0° | 80.6° |
| C16 | C17 | C18 | H171 | 119.4° | 119.2° |
| C16 | C17 | C18 | H172 | 119.4° | 119.3° |
| C17 | C16 | H161 | H162 | 121.7° | 122.5° |
| C16 | C17 | H171 | H172 | 121.9° | 121.4° |
| C16 | C17 | C18 | H181 | 91.3° | 119.3° |
| C16 | C17 | C18 | H182 | 147.5° | 119.4° |
| C17 | C16 | C15 | H151 | 127.4° | 80.4° |
| C10 | O11 | C12 | H121 | 180.0° | 59.9° |
| C10 | O11 | C12 | H123 | 60.0° | 60.0° |
| C10 | O11 | C12 | H122 | 60.0° | 180.0° |
| O11 | C10 | C09 | H091 | 0.0° | 0.3° |
| C18 | C17 | C16 | H161 | 134.3° | 95.1° |
| C18 | C17 | C16 | H162 | 104.6° | 142.4° |
| C18 | C17 | H171 | H172 | 121.9° | 121.4° |
| C17 | C18 | H181 | H182 | 121.7° | 121.3° |
| C17 | C18 | C19 | H191 | 155.0° | 142.3° |
| C17 | C18 | C19 | H192 | 84.0° | 95.2° |
| O11 | C12 | H121 | H123 | 120.0° | 120.0° |
| O11 | C12 | H121 | H122 | 120.0° | 120.1° |
| O11 | C12 | H123 | H122 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 14.9° | 145.6° |
| H161 | C16 | C17 | H172 | 106.3° | 24.2° |
| H161 | C16 | C15 | H151 | 7.9° | 160.9° |
| H162 | C16 | C17 | H171 | 136.1° | 23.2° |
| H162 | C16 | C17 | H172 | 14.8° | 98.3° |
| H162 | C16 | C15 | H151 | 113.2° | 38.3° |
| H171 | C17 | C18 | H181 | 149.3° | 0.0° |
| H171 | C17 | C18 | H182 | 28.2° | 121.4° |
| H172 | C17 | C18 | H181 | 28.0° | 121.4° |
| H172 | C17 | C18 | H182 | 93.1° | 0.1° |
| H181 | C18 | C19 | H191 | 35.6° | 23.1° |
| H181 | C18 | C19 | H192 | 156.5° | 145.5° |
| H182 | C18 | C19 | H191 | 85.6° | 98.4° |
| H182 | C18 | C19 | H192 | 35.4° | 24.0° |
| H191 | C19 | C15 | H151 | 99.5° | 38.2° |
| H192 | C19 | C15 | H151 | 21.5° | 160.7° |
| H121 | C12 | H123 | H122 | 120.0° | 120.0° |
| H042 | C04 | H043 | H041 | 120.0° | 119.9° |
| H052 | C05 | H051 | H053 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.5° |
