QGR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C24	doub	1.36Å	1.39Å	Aromatic
C23	C21	sing	1.40Å	1.41Å	Aromatic
BR22	C21	sing	1.89Å	1.98Å
C01	C02	sing	1.51Å	1.51Å
C24	C25	sing	1.41Å	1.47Å	Aromatic
C21	C20	doub	1.36Å	1.38Å	Aromatic
C03	C02	doub	1.38Å	1.40Å	Aromatic
C03	C04	sing	1.38Å	1.40Å	Aromatic
C02	C09	sing	1.39Å	1.42Å	Aromatic
C25	N26	doub	1.34Å	1.42Å	Aromatic
C25	C19	sing	1.42Å	1.39Å	Aromatic
N26	C27	sing	1.32Å	1.36Å	Aromatic
C20	C19	sing	1.41Å	1.46Å	Aromatic
C04	C05	doub	1.39Å	1.40Å	Aromatic
C19	N18	doub	1.34Å	1.42Å	Aromatic
C27	N10	sing	1.38Å	1.45Å	Aromatic
C27	C17	doub	1.42Å	1.46Å	Aromatic
C09	N10	sing	1.40Å	1.42Å
C09	C07	doub	1.39Å	1.42Å	Aromatic
N18	C17	sing	1.32Å	1.35Å	Aromatic
N10	C11	sing	1.36Å	1.45Å	Aromatic
C05	C07	sing	1.39Å	1.41Å	Aromatic
C05	O06	sing	1.36Å	1.38Å
C17	C13	sing	1.47Å	1.48Å	Aromatic
C07	C08	sing	1.51Å	1.50Å
C11	C13	doub	1.39Å	1.43Å	Aromatic
C11	N12	sing	1.37Å	1.41Å
C13	C14	sing	1.46Å	1.47Å
C14	N15	sing	1.35Å	1.39Å
C14	O16	doub	1.22Å	1.25Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C03	H4	sing	1.08Å	1.08Å
C04	H5	sing	1.08Å	1.08Å
C08	H6	sing	1.09Å	1.10Å
C08	H7	sing	1.09Å	1.10Å
C08	H8	sing	1.09Å	1.10Å
C20	H9	sing	1.08Å	1.08Å
C23	H10	sing	1.08Å	1.08Å
C24	H11	sing	1.08Å	1.08Å
N12	H12	sing	0.97Å	1.00Å
N12	H13	sing	0.97Å	1.00Å
N15	H14	sing	0.97Å	1.00Å
N15	H15	sing	0.97Å	1.00Å
O06	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C24	C23	C21	117.8°	120.9°
C23	C24	C25	121.5°	119.8°
C24	C23	H10	121.1°	119.6°
C23	C24	H11	119.3°	120.1°
C23	C21	BR22	117.2°	119.6°
C23	C21	C20	123.0°	120.9°
C21	C23	H10	121.1°	119.5°
BR22	C21	C20	119.7°	119.5°
C01	C02	C03	121.5°	120.0°
C01	C02	C09	121.8°	120.0°
C02	C01	H1	109.5°	109.4°
C02	C01	H2	109.5°	109.5°
C02	C01	H3	109.4°	109.5°
C24	C25	N26	119.6°	120.8°
C24	C25	C19	119.2°	119.2°
C25	C24	H11	119.2°	120.1°
C21	C20	C19	119.6°	119.7°
C21	C20	H9	120.2°	120.2°
C02	C03	C04	121.7°	120.1°
C03	C02	C09	116.7°	120.0°
C02	C03	H4	119.1°	119.9°
C03	C04	C05	120.0°	120.1°
C04	C03	H4	119.2°	119.9°
C03	C04	H5	120.0°	120.0°
C02	C09	N10	118.0°	120.0°
C02	C09	C07	123.2°	119.9°
N26	C25	C19	121.2°	120.0°
C25	N26	C27	115.1°	119.9°
C25	C19	C20	118.8°	119.4°
C25	C19	N18	122.3°	119.8°
N26	C27	N10	127.6°	132.3°
N26	C27	C17	124.5°	120.0°
C20	C19	N18	119.0°	120.8°
C19	C20	H9	120.2°	120.1°
C04	C05	C07	121.4°	120.0°
C04	C05	O06	122.1°	120.0°
C05	C04	H5	120.0°	120.0°
C19	N18	C17	117.6°	119.6°
N10	C27	C17	107.9°	107.7°
C27	N10	C09	126.4°	124.8°
C27	N10	C11	107.3°	110.5°
C27	C17	N18	119.3°	120.7°
C27	C17	C13	108.1°	106.0°
N10	C09	C07	118.8°	120.1°
C09	N10	C11	126.2°	124.8°
C09	C07	C05	116.9°	119.9°
C09	C07	C08	120.9°	120.1°
N18	C17	C13	132.6°	133.3°
N10	C11	C13	110.2°	109.4°
N10	C11	N12	119.5°	125.3°
C07	C05	O06	116.4°	120.0°
C05	C07	C08	122.2°	120.1°
C05	O06	H16	109.5°	114.0°
C17	C13	C11	106.5°	106.4°
C17	C13	C14	127.7°	126.8°
C07	C08	H6	109.5°	109.5°
C07	C08	H7	109.4°	109.5°
C07	C08	H8	109.5°	109.4°
C13	C11	N12	130.3°	125.3°
C11	C13	C14	125.8°	126.8°
C11	N12	H12	109.5°	120.0°
C11	N12	H13	109.5°	119.9°
C13	C14	N15	122.6°	120.0°
C13	C14	O16	121.5°	120.0°
N15	C14	O16	115.9°	120.0°
C14	N15	H14	120.0°	120.1°
C14	N15	H15	120.0°	119.9°
H1	C01	H2	109.5°	109.5°
H1	C01	H3	109.5°	109.4°
H2	C01	H3	109.5°	109.5°
H6	C08	H7	109.5°	109.5°
H6	C08	H8	109.4°	109.5°
H7	C08	H8	109.5°	109.5°
H12	N12	H13	109.4°	120.0°
H14	N15	H15	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C24	C23	C21	H10	180.0°	179.8°
C24	C23	C21	BR22	180.0°	180.0°
C23	C24	C25	H11	180.0°	179.9°
C24	C23	C21	C20	0.0°	0.0°
C23	C24	C25	N26	179.9°	179.7°
C23	C24	C25	C19	0.0°	0.4°
C23	C21	BR22	C20	180.0°	180.0°
C21	C23	C24	C25	0.0°	0.2°
C23	C21	C20	C19	0.0°	0.1°
C23	C21	C20	H9	180.0°	180.0°
C21	C23	C24	H11	179.9°	180.0°
BR22	C21	C20	C19	180.0°	180.0°
BR22	C21	C20	H9	0.0°	0.0°
BR22	C21	C23	H10	0.0°	0.2°
C01	C02	C03	C09	179.8°	179.8°
C01	C02	C03	C04	179.9°	180.0°
C01	C02	C09	N10	0.9°	0.1°
C01	C02	C09	C07	179.7°	179.8°
C02	C01	H1	H2	120.0°	120.0°
C02	C01	H1	H3	120.0°	120.0°
C02	C01	H2	H3	120.0°	120.1°
C01	C02	C03	H4	0.1°	0.1°
C24	C25	N26	C19	179.9°	179.3°
C24	C25	N26	C27	180.0°	180.0°
C24	C25	C19	C20	0.0°	0.4°
C24	C25	C19	N18	179.9°	179.9°
C25	C24	C23	H10	180.0°	180.0°
C21	C20	C19	C25	0.0°	0.2°
C21	C20	C19	H9	180.0°	180.0°
C21	C20	C19	N18	180.0°	180.0°
C20	C21	C23	H10	180.0°	179.9°
C02	C03	C04	H4	180.0°	180.0°
C02	C03	C04	C05	0.1°	0.0°
C03	C02	C09	N10	179.3°	179.8°
C03	C02	C09	C07	0.4°	0.4°
C03	C02	C01	H1	89.9°	89.8°
C03	C02	C01	H2	150.1°	30.2°
C03	C02	C01	H3	30.1°	150.3°
C02	C03	C04	H5	179.9°	180.0°
C04	C03	C02	C09	0.1°	0.2°
C03	C04	C05	H5	180.0°	180.0°
C03	C04	C05	C07	0.1°	0.0°
C03	C04	C05	O06	179.9°	180.0°
C02	C09	N10	C27	86.7°	90.1°
C02	C09	N10	C07	178.9°	179.9°
C02	C09	N10	C11	93.4°	90.5°
C02	C09	C07	C05	0.6°	0.4°
C02	C09	C07	C08	179.8°	179.8°
C09	C02	C01	H1	89.9°	90.0°
C09	C02	C01	H2	30.1°	150.0°
C09	C02	C01	H3	150.1°	29.9°
C09	C02	C03	H4	180.0°	179.8°
N26	C25	C19	C20	179.9°	179.7°
N26	C25	C19	N18	0.0°	0.6°
C25	N26	C27	N10	179.9°	180.0°
C25	N26	C27	C17	0.1°	0.5°
N26	C25	C24	H11	0.1°	0.5°
C19	C25	N26	C27	0.0°	0.7°
C25	C19	C20	N18	179.9°	179.7°
C25	C19	N18	C17	0.0°	0.3°
C25	C19	C20	H9	180.0°	179.8°
C19	C25	C24	H11	180.0°	179.8°
N26	C27	N10	C17	180.0°	179.5°
N26	C27	N10	C09	0.1°	0.5°
N26	C27	C17	N18	0.1°	0.2°
N26	C27	N10	C11	180.0°	180.0°
N26	C27	C17	C13	180.0°	179.9°
C20	C19	N18	C17	179.9°	180.0°
C04	C05	C07	C09	0.4°	0.2°
C04	C05	C07	O06	179.9°	180.0°
C04	C05	C07	C08	180.0°	180.0°
C05	C04	C03	H4	179.9°	180.0°
C04	C05	O06	H16	180.0°	90.0°
C19	N18	C17	C27	0.0°	0.1°
C19	N18	C17	C13	179.9°	180.0°
N18	C19	C20	H9	0.1°	0.1°
C27	N10	C09	C11	179.8°	179.4°
C27	N10	C09	C07	92.2°	89.8°
N10	C27	C17	N18	179.9°	179.8°
N10	C27	C17	C13	0.0°	0.3°
C27	N10	C11	C13	0.0°	0.5°
C27	N10	C11	N12	180.0°	179.8°
C17	C27	N10	C09	179.9°	180.0°
C27	C17	N18	C13	179.9°	179.9°
C17	C27	N10	C11	0.0°	0.5°
C27	C17	C13	C11	0.0°	0.0°
C27	C17	C13	C14	179.9°	179.9°
N10	C09	C07	C05	179.5°	179.7°
N10	C09	C07	C08	0.9°	0.1°
C09	N10	C11	C13	179.9°	180.0°
C09	N10	C11	N12	0.1°	0.3°
C07	C09	N10	C11	87.6°	89.7°
C09	C07	C05	C08	179.6°	179.8°
C09	C07	C05	O06	179.7°	179.8°
C09	C07	C08	H6	89.8°	89.7°
C09	C07	C08	H7	150.2°	30.2°
C09	C07	C08	H8	30.2°	150.2°
N18	C17	C13	C11	179.9°	179.9°
N18	C17	C13	C14	0.2°	0.0°
N10	C11	C13	C17	0.0°	0.3°
N10	C11	C13	N12	180.0°	179.7°
N10	C11	C13	C14	179.9°	179.8°
N10	C11	N12	H12	180.0°	179.7°
N10	C11	N12	H13	60.0°	0.3°
C07	C05	C04	H5	179.9°	180.0°
C05	C07	C08	H6	89.8°	90.0°
C05	C07	C08	H7	30.2°	150.0°
C05	C07	C08	H8	150.2°	30.0°
C07	C05	O06	H16	0.1°	90.0°
O06	C05	C07	C08	0.1°	0.0°
O06	C05	C04	H5	0.0°	0.0°
C17	C13	C11	C14	179.9°	180.0°
C17	C13	C11	N12	180.0°	180.0°
C17	C13	C14	N15	14.6°	90.0°
C17	C13	C14	O16	165.7°	90.3°
C07	C08	H6	H7	120.0°	120.0°
C07	C08	H6	H8	120.0°	120.0°
C07	C08	H7	H8	120.0°	119.9°
C11	C13	C14	N15	165.2°	90.0°
C11	C13	C14	O16	14.5°	89.8°
C13	C11	N12	H12	0.0°	0.1°
C13	C11	N12	H13	120.0°	180.0°
N12	C11	C13	C14	0.1°	0.1°
C11	N12	H12	H13	120.0°	180.0°
C13	C14	N15	O16	179.7°	179.8°
C13	C14	N15	H14	179.7°	179.8°
C13	C14	N15	H15	0.3°	0.3°
C14	N15	H14	H15	180.0°	179.9°
O16	C14	N15	H14	0.0°	0.0°
O16	C14	N15	H15	180.0°	179.9°
H1	C01	H2	H3	120.0°	119.9°
H4	C03	C04	H5	0.1°	0.0°
H6	C08	H7	H8	120.0°	120.1°
H10	C23	C24	H11	0.1°	0.1°

Release date:	2022-07-27
Definition date:	2022-06-09
Last modified:	2022-07-22
Release status:	REL
Processing site:	RCSB
Derived from:	8D6C