UKG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N10	N11	sing	1.28Å	1.35Å	Aromatic
N10	N09	doub	1.29Å	1.33Å	Aromatic
O01	S02	doub	1.42Å	1.47Å
N11	C07	doub	1.32Å	1.34Å	Aromatic
N09	N08	sing	1.41Å	1.35Å	Aromatic
S21	C19	sing	1.76Å	1.62Å	Aromatic
S21	C15	sing	1.76Å	1.63Å	Aromatic
CL20	C19	sing	1.74Å	1.78Å
O22	S02	doub	1.42Å	1.47Å
C19	C17	doub	1.34Å	1.43Å	Aromatic
S02	C15	sing	1.76Å	1.83Å
S02	N03	sing	1.66Å	1.72Å
C15	C16	doub	1.33Å	1.43Å	Aromatic
C07	N08	sing	1.36Å	1.33Å	Aromatic
C07	C06	sing	1.48Å	1.51Å
C17	C16	sing	1.38Å	1.51Å	Aromatic
C17	BR18	sing	1.89Å	1.94Å
C05	C06	doub	1.39Å	1.38Å	Aromatic
C05	C04	sing	1.39Å	1.38Å	Aromatic
N03	C04	sing	1.40Å	1.45Å
C06	C12	sing	1.40Å	1.38Å	Aromatic
C04	C14	doub	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C13	H1	sing	1.08Å	1.08Å
C05	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
N03	H6	sing	0.97Å	1.00Å
N08	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	N10	N09	107.3°	110.4°
N10	N11	C07	107.5°	110.5°
N10	N09	N08	109.1°	106.8°
O01	S02	O22	100.2°	123.2°
O01	S02	C15	112.1°	106.4°
O01	S02	N03	112.3°	106.4°
N11	C07	N08	109.0°	107.1°
N11	C07	C06	125.3°	126.5°
N09	N08	C07	107.2°	105.2°
N09	N08	H7	126.4°	127.4°
C19	S21	C15	100.5°	91.0°
S21	C19	CL20	125.0°	125.2°
S21	C19	C17	110.3°	109.6°
S21	C15	S02	129.4°	125.2°
S21	C15	C16	109.0°	109.6°
CL20	C19	C17	124.7°	125.2°
O22	S02	C15	109.0°	106.4°
O22	S02	N03	111.3°	106.4°
C19	C17	C16	109.3°	114.9°
C19	C17	BR18	127.1°	122.5°
C15	S02	N03	111.4°	107.2°
S02	C15	C16	121.6°	125.2°
S02	N03	C04	119.5°	120.0°
S02	N03	H6	106.9°	120.1°
C15	C16	C17	110.9°	115.0°
C15	C16	H5	124.5°	122.5°
N08	C07	C06	125.7°	126.5°
C07	N08	H7	126.4°	127.4°
C07	C06	C05	117.7°	120.1°
C07	C06	C12	121.4°	120.1°
C16	C17	BR18	123.6°	122.6°
C17	C16	H5	124.5°	122.5°
C06	C05	C04	119.8°	119.8°
C05	C06	C12	120.9°	119.8°
C06	C05	H2	120.1°	120.1°
C05	C04	N03	117.9°	120.0°
C05	C04	C14	119.9°	120.0°
C04	C05	H2	120.1°	120.1°
N03	C04	C14	122.2°	120.0°
C04	N03	H6	106.9°	120.0°
C06	C12	C13	119.7°	120.0°
C06	C12	H3	120.1°	120.0°
C04	C14	C13	120.3°	120.2°
C04	C14	H4	119.9°	119.9°
C12	C13	C14	119.5°	120.2°
C12	C13	H1	120.3°	119.9°
C13	C12	H3	120.2°	120.0°
C14	C13	H1	120.3°	119.9°
C13	C14	H4	119.8°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	N10	N09	N08	0.1°	0.3°
N10	N11	C07	N08	0.7°	0.4°
N10	N11	C07	C06	179.4°	179.9°
N09	N10	N11	C07	0.4°	0.4°
N10	N09	N08	C07	0.5°	0.0°
N10	N09	N08	H7	179.4°	180.0°
O01	S02	C15	S21	38.4°	23.8°
O01	S02	O22	C15	117.8°	123.0°
O01	S02	O22	N03	118.9°	122.9°
O01	S02	C15	N03	126.8°	113.5°
O01	S02	C15	C16	141.7°	156.4°
O01	S02	N03	C04	92.3°	48.6°
O01	S02	N03	H6	146.3°	131.4°
N11	C07	N08	N09	0.8°	0.2°
N11	C07	N08	C06	178.7°	179.7°
N11	C07	C06	C05	38.5°	0.3°
N11	C07	C06	C12	142.1°	179.9°
N11	C07	N08	H7	179.2°	179.8°
N09	N08	C07	H7	180.0°	180.0°
N09	N08	C07	C06	179.5°	179.9°
S21	C19	CL20	C17	179.8°	179.5°
C19	S21	C15	S02	179.7°	179.8°
C19	S21	C15	C16	0.4°	0.0°
S21	C19	C17	C16	0.3°	0.5°
S21	C19	C17	BR18	179.8°	179.9°
C15	S21	C19	CL20	179.4°	179.8°
S21	C15	S02	O22	148.3°	156.8°
C15	S21	C19	C17	0.4°	0.3°
S21	C15	S02	C16	179.9°	179.7°
S21	C15	S02	N03	88.4°	89.7°
S21	C15	C16	C17	0.3°	0.3°
S21	C15	C16	H5	179.7°	179.7°
CL20	C19	C17	C16	179.5°	180.0°
CL20	C19	C17	BR18	0.4°	0.5°
O22	S02	C15	N03	123.2°	113.5°
O22	S02	C15	C16	31.8°	23.5°
O22	S02	N03	C04	156.3°	178.5°
O22	S02	N03	H6	34.9°	1.5°
C19	C17	C16	C15	0.0°	0.5°
C19	C17	C16	BR18	179.9°	179.4°
C19	C17	C16	H5	180.0°	179.4°
S02	C15	C16	C17	179.8°	180.0°
C15	S02	N03	C04	34.4°	65.0°
S02	C15	C16	H5	0.2°	0.1°
C15	S02	N03	H6	87.0°	115.0°
N03	S02	C15	C16	91.5°	90.0°
S02	N03	C04	C05	57.5°	135.0°
S02	N03	C04	H6	121.4°	180.0°
S02	N03	C04	C14	121.2°	45.0°
C15	C16	C17	H5	180.0°	179.9°
C15	C16	C17	BR18	179.9°	179.9°
N08	C07	C06	C05	140.0°	180.0°
N08	C07	C06	C12	39.3°	0.2°
C07	C06	C05	C12	179.3°	179.8°
C07	C06	C05	C04	179.5°	180.0°
C07	C06	C12	C13	179.6°	179.7°
C07	C06	C05	H2	0.5°	0.3°
C07	C06	C12	H3	0.4°	0.2°
C06	C07	N08	H7	0.5°	0.0°
BR18	C17	C16	H5	0.0°	0.0°
C06	C05	C04	H2	180.0°	179.7°
C06	C05	C04	N03	178.8°	179.8°
C06	C05	C04	C14	0.1°	0.3°
C05	C06	C12	C13	0.3°	0.1°
C05	C06	C12	H3	179.7°	180.0°
C05	C04	N03	C14	178.8°	180.0°
C04	C05	C06	C12	0.2°	0.2°
C05	C04	C14	C13	0.2°	0.1°
C05	C04	C14	H4	179.8°	180.0°
C05	C04	N03	H6	178.9°	45.0°
N03	C04	C14	C13	178.9°	180.0°
N03	C04	C05	H2	1.1°	0.0°
N03	C04	C14	H4	1.1°	0.1°
C06	C12	C13	H3	180.0°	180.0°
C06	C12	C13	C14	0.2°	0.3°
C06	C12	C13	H1	179.8°	179.9°
C12	C06	C05	H2	179.8°	179.9°
C04	C14	C13	C12	0.1°	0.2°
C04	C14	C13	H4	180.0°	179.9°
C04	C14	C13	H1	179.9°	180.0°
C14	C04	C05	H2	179.9°	180.0°
C14	C04	N03	H6	0.2°	135.0°
C12	C13	C14	H1	180.0°	179.8°
C12	C13	C14	H4	179.9°	179.7°
C14	C13	C12	H3	179.8°	179.7°
H1	C13	C12	H3	0.2°	0.0°
H1	C13	C14	H4	0.1°	0.1°

Release date:	2024-01-31
Definition date:	2023-02-06
Last modified:	2024-01-26
Release status:	REL
Processing site:	PDBE
Derived from:	8CGP