CWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N03 | doub | 1.33Å | 1.33Å | Aromatic |
| C04 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.42Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C02 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C06 | C20 | sing | 1.42Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.39Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | B14 | sing | 1.57Å | 1.57Å | |
| B14 | O16 | sing | 1.42Å | 1.34Å | |
| B14 | O15 | sing | 1.42Å | 1.34Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | C05 | 119.6° | 122.0° |
| C04 | N03 | C02 | 121.9° | 122.6° |
| N03 | C04 | H041 | 120.2° | 119.0° |
| C04 | C05 | C06 | 120.1° | 118.8° |
| C05 | C04 | H041 | 120.2° | 119.1° |
| C04 | C05 | H051 | 120.0° | 120.5° |
| N03 | C02 | N01 | 118.9° | 120.1° |
| N03 | C02 | C20 | 121.6° | 119.8° |
| C05 | C06 | C20 | 118.7° | 118.3° |
| C05 | C06 | C07 | 121.3° | 122.0° |
| C06 | C05 | H051 | 120.0° | 120.6° |
| N01 | C02 | C20 | 119.5° | 120.1° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | C20 | C06 | 118.1° | 118.5° |
| C02 | C20 | C19 | 122.1° | 121.8° |
| C20 | C06 | C07 | 120.1° | 119.7° |
| C06 | C20 | C19 | 119.8° | 119.7° |
| C06 | C07 | C08 | 120.2° | 119.3° |
| C06 | C07 | H071 | 119.9° | 120.4° |
| C20 | C19 | C18 | 120.1° | 119.8° |
| C20 | C19 | H191 | 119.9° | 120.1° |
| C07 | C08 | C18 | 119.7° | 120.6° |
| C07 | C08 | C09 | 119.5° | 119.7° |
| C08 | C07 | H071 | 119.9° | 120.4° |
| C19 | C18 | C08 | 120.2° | 120.9° |
| C19 | C18 | H181 | 119.9° | 119.6° |
| C18 | C19 | H191 | 119.9° | 120.1° |
| C18 | C08 | C09 | 120.8° | 119.7° |
| C08 | C18 | H181 | 119.9° | 119.5° |
| C08 | C09 | C10 | 119.0° | 120.1° |
| C08 | C09 | C17 | 121.1° | 120.1° |
| C11 | C10 | C09 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.3° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C10 | C09 | C17 | 119.9° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C09 | C17 | C13 | 120.0° | 119.8° |
| C09 | C17 | H171 | 120.0° | 120.1° |
| C12 | C13 | C17 | 119.7° | 119.8° |
| C12 | C13 | B14 | 119.0° | 120.1° |
| C13 | C12 | H121 | 119.8° | 119.9° |
| C17 | C13 | B14 | 121.4° | 120.1° |
| C13 | C17 | H171 | 120.0° | 120.1° |
| C13 | B14 | O16 | 118.3° | 120.0° |
| C13 | B14 | O15 | 119.8° | 120.0° |
| O16 | B14 | O15 | 117.4° | 120.0° |
| B14 | O16 | H161 | 109.5° | 114.0° |
| B14 | O15 | H151 | 109.5° | 114.0° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | C05 | H041 | 180.0° | 180.0° |
| N03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| C04 | N03 | C02 | C20 | 0.0° | 0.3° |
| N03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C05 | C04 | N03 | C02 | 0.0° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C20 | 0.0° | 0.3° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| N03 | C02 | N01 | C20 | 180.0° | 179.7° |
| N03 | C02 | C20 | C06 | 0.0° | 0.3° |
| N03 | C02 | C20 | C19 | 180.0° | 179.8° |
| C02 | N03 | C04 | H041 | 180.0° | 179.9° |
| N03 | C02 | N01 | H011 | 0.0° | 179.7° |
| N03 | C02 | N01 | H012 | 120.0° | 0.4° |
| C05 | C06 | C20 | C02 | 0.0° | 0.0° |
| C05 | C06 | C20 | C07 | 179.8° | 179.7° |
| C05 | C06 | C20 | C19 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 180.0° | 179.8° |
| C05 | C06 | C07 | H071 | 0.1° | 0.0° |
| N01 | C02 | C20 | C06 | 180.0° | 179.9° |
| N01 | C02 | C20 | C19 | 0.0° | 0.1° |
| C02 | N01 | H011 | H012 | 120.0° | 180.0° |
| C02 | C20 | C06 | C19 | 179.9° | 180.0° |
| C02 | C20 | C06 | C07 | 179.8° | 179.7° |
| C02 | C20 | C19 | C18 | 179.9° | 180.0° |
| C02 | C20 | C19 | H191 | 0.1° | 0.3° |
| C20 | C02 | N01 | H011 | 180.0° | 0.0° |
| C20 | C02 | N01 | H012 | 60.0° | 180.0° |
| C20 | C06 | C07 | C08 | 0.3° | 0.3° |
| C06 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C06 | C05 | H051 | 179.9° | 180.0° |
| C20 | C06 | C07 | H071 | 179.7° | 179.7° |
| C06 | C20 | C19 | H191 | 180.0° | 179.7° |
| C07 | C06 | C20 | C19 | 0.2° | 0.2° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C18 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C07 | C06 | C05 | H051 | 0.1° | 0.3° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | C08 | 0.1° | 0.3° |
| C20 | C19 | C18 | H181 | 179.9° | 179.9° |
| C07 | C08 | C18 | C19 | 0.0° | 0.2° |
| C07 | C08 | C18 | C09 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 34.0° | 0.3° |
| C07 | C08 | C09 | C17 | 145.5° | 180.0° |
| C07 | C08 | C18 | H181 | 180.0° | 180.0° |
| C19 | C18 | C08 | H181 | 180.0° | 179.8° |
| C19 | C18 | C08 | C09 | 179.9° | 179.8° |
| C18 | C08 | C09 | C10 | 146.1° | 179.7° |
| C18 | C08 | C09 | C17 | 34.4° | 0.0° |
| C18 | C08 | C07 | H071 | 179.8° | 180.0° |
| C08 | C18 | C19 | H191 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 179.5° | 180.0° |
| C08 | C09 | C10 | C17 | 179.5° | 179.7° |
| C08 | C09 | C17 | C13 | 179.7° | 179.7° |
| C09 | C08 | C07 | H071 | 0.1° | 0.0° |
| C08 | C09 | C10 | H101 | 0.5° | 0.0° |
| C08 | C09 | C17 | H171 | 0.3° | 0.0° |
| C09 | C08 | C18 | H181 | 0.1° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | C17 | 0.0° | 0.3° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C09 | C17 | C13 | 0.2° | 0.6° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C10 | C09 | C17 | H171 | 179.8° | 179.7° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C17 | 0.2° | 0.3° |
| C11 | C12 | C13 | B14 | 179.8° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| C09 | C17 | C13 | C12 | 0.3° | 0.6° |
| C09 | C17 | C13 | H171 | 180.0° | 179.7° |
| C09 | C17 | C13 | B14 | 179.8° | 179.7° |
| C17 | C09 | C10 | H101 | 180.0° | 179.8° |
| C12 | C13 | C17 | B14 | 180.0° | 179.8° |
| C12 | C13 | B14 | O16 | 51.8° | 0.0° |
| C12 | C13 | B14 | O15 | 103.8° | 179.7° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C17 | H171 | 179.7° | 179.7° |
| C17 | C13 | B14 | O16 | 128.3° | 179.7° |
| C17 | C13 | B14 | O15 | 76.1° | 0.5° |
| C17 | C13 | C12 | H121 | 179.8° | 179.7° |
| C13 | B14 | O16 | O15 | 156.2° | 179.8° |
| B14 | C13 | C12 | H121 | 0.2° | 0.0° |
| B14 | C13 | C17 | H171 | 0.3° | 0.1° |
| C13 | B14 | O15 | H151 | 180.0° | 179.8° |
| C13 | B14 | O16 | H161 | 180.0° | 0.3° |
| O16 | B14 | O15 | H151 | 24.2° | 0.0° |
| O15 | B14 | O16 | H161 | 23.8° | 180.0° |
| H041 | C04 | C05 | H051 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.3° |
