GQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	O02	sing	1.43Å	1.38Å
C04	C05	doub	1.38Å	1.40Å	Aromatic
C04	C03	sing	1.39Å	1.39Å	Aromatic
C05	C06	sing	1.40Å	1.39Å	Aromatic
O02	C03	sing	1.36Å	1.37Å
C03	C12	doub	1.40Å	1.38Å	Aromatic
N09	O10	sing	1.42Å	1.31Å
N09	C07	sing	1.35Å	1.44Å
C06	C07	sing	1.48Å	1.51Å
C06	C11	doub	1.40Å	1.39Å	Aromatic
C07	O08	doub	1.22Å	1.23Å
C12	C11	sing	1.38Å	1.40Å	Aromatic
C12	N13	sing	1.40Å	1.43Å
O15	C14	doub	1.22Å	1.22Å
N13	C14	sing	1.35Å	1.44Å
C14	C16	sing	1.48Å	1.50Å
C16	C21	doub	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.40Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.38Å	1.39Å	Aromatic
C20	C19	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C21	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C18	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
N13	H6	sing	0.97Å	1.00Å
C01	H7	sing	1.09Å	1.10Å
C01	H8	sing	1.09Å	1.10Å
C01	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C05	H11	sing	1.08Å	1.08Å
C04	H12	sing	1.08Å	1.08Å
N09	H13	sing	0.97Å	1.00Å
O10	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	O02	C03	117.1°	117.0°
O02	C01	H7	109.5°	109.5°
O02	C01	H8	109.5°	109.5°
O02	C01	H9	109.5°	109.5°
C05	C04	C03	121.5°	120.1°
C04	C05	C06	120.4°	120.1°
C04	C05	H11	119.8°	120.0°
C05	C04	H12	119.2°	119.9°
C04	C03	O02	119.8°	119.9°
C04	C03	C12	118.7°	120.1°
C03	C04	H12	119.2°	119.9°
C05	C06	C07	122.6°	120.1°
C05	C06	C11	117.4°	119.8°
C06	C05	H11	119.8°	120.0°
O02	C03	C12	121.5°	120.0°
C03	C12	C11	119.5°	120.0°
C03	C12	N13	127.0°	120.0°
O10	N09	C07	120.2°	120.0°
O10	N09	H13	119.9°	120.0°
N09	O10	H14	109.5°	114.1°
N09	C07	C06	122.4°	120.0°
N09	C07	O08	116.9°	120.0°
C07	N09	H13	119.9°	120.0°
C07	C06	C11	120.1°	120.1°
C06	C07	O08	120.7°	120.0°
C06	C11	C12	122.5°	119.9°
C06	C11	H10	118.8°	120.0°
C11	C12	N13	113.5°	120.0°
C12	C11	H10	118.8°	120.1°
C12	N13	C14	119.9°	120.0°
C12	N13	H6	120.1°	120.0°
O15	C14	N13	120.4°	120.0°
O15	C14	C16	118.7°	120.0°
N13	C14	C16	120.8°	120.0°
C14	N13	H6	120.0°	120.0°
C14	C16	C21	117.6°	120.2°
C14	C16	C17	122.1°	120.1°
C21	C16	C17	120.0°	119.7°
C16	C21	C20	120.0°	119.9°
C16	C21	H1	120.0°	120.0°
C16	C17	C18	119.6°	119.8°
C16	C17	H5	120.2°	120.1°
C21	C20	C19	119.7°	120.1°
C20	C21	H1	120.0°	120.1°
C21	C20	H2	120.1°	120.0°
C17	C18	C19	120.2°	120.1°
C17	C18	H4	119.9°	119.9°
C18	C17	H5	120.2°	120.1°
C20	C19	C18	120.3°	120.3°
C19	C20	H2	120.1°	119.9°
C20	C19	H3	119.8°	119.9°
C18	C19	H3	119.8°	119.8°
C19	C18	H4	119.9°	119.9°
H7	C01	H8	109.4°	109.4°
H7	C01	H9	109.5°	109.5°
H8	C01	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	O02	C03	C04	11.2°	0.0°
C01	O02	C03	C12	168.4°	180.0°
O02	C01	H7	H8	120.0°	120.0°
O02	C01	H7	H9	120.0°	120.0°
O02	C01	H8	H9	120.0°	120.0°
C05	C04	C03	H12	180.0°	179.2°
C04	C05	C06	H11	180.0°	179.5°
C05	C04	C03	O02	179.8°	179.5°
C05	C04	C03	C12	0.6°	0.5°
C04	C05	C06	C07	179.7°	179.5°
C04	C05	C06	C11	0.1°	0.6°
C03	C04	C05	C06	0.0°	0.8°
C04	C03	O02	C12	179.7°	180.0°
C04	C03	C12	C11	1.0°	0.0°
C04	C03	C12	N13	179.4°	179.8°
C03	C04	C05	H11	180.0°	179.7°
C05	C06	C07	N09	18.0°	0.0°
C05	C06	C07	C11	179.6°	180.0°
C05	C06	C07	O08	163.6°	180.0°
C05	C06	C11	C12	0.4°	0.1°
C05	C06	C11	H10	179.6°	180.0°
C06	C05	C04	H12	180.0°	180.0°
O02	C03	C12	C11	179.3°	180.0°
O02	C03	C12	N13	0.9°	0.2°
C03	O02	C01	H7	180.0°	180.0°
C03	O02	C01	H8	60.0°	60.0°
C03	O02	C01	H9	60.0°	60.0°
O02	C03	C04	H12	0.3°	0.3°
C03	C12	C11	C06	1.0°	0.2°
C03	C12	C11	N13	178.6°	179.8°
C03	C12	N13	C14	79.6°	145.0°
C03	C12	N13	H6	100.4°	34.9°
C03	C12	C11	H10	179.0°	179.7°
C12	C03	C04	H12	179.4°	179.7°
O10	N09	C07	H13	180.0°	180.0°
O10	N09	C07	C06	179.0°	180.0°
O10	N09	C07	O08	0.5°	0.0°
N09	C07	C06	O08	178.4°	180.0°
N09	C07	C06	C11	161.6°	179.9°
C07	N09	O10	H14	0.2°	180.0°
C07	C06	C11	C12	179.2°	180.0°
C07	C06	C11	H10	0.8°	0.1°
C07	C06	C05	H11	0.3°	0.0°
C06	C07	N09	H13	1.0°	0.0°
C11	C06	C07	O08	16.9°	0.1°
C06	C11	C12	H10	180.0°	179.9°
C06	C11	C12	N13	179.6°	180.0°
C11	C06	C05	H11	179.9°	179.9°
O08	C07	N09	H13	179.5°	180.0°
C11	C12	N13	C14	98.9°	34.8°
C11	C12	N13	H6	81.1°	145.3°
C12	N13	C14	O15	1.9°	4.6°
C12	N13	C14	H6	180.0°	179.9°
C12	N13	C14	C16	173.4°	175.2°
N13	C12	C11	H10	0.4°	0.1°
O15	C14	N13	C16	175.3°	179.8°
O15	C14	C16	C21	19.0°	0.0°
O15	C14	C16	C17	166.8°	179.8°
O15	C14	N13	H6	178.1°	175.5°
N13	C14	C16	C21	156.4°	179.8°
N13	C14	C16	C17	17.8°	0.0°
C14	C16	C21	C17	174.3°	179.7°
C14	C16	C21	C20	177.2°	180.0°
C14	C16	C17	C18	176.3°	179.7°
C14	C16	C21	H1	2.8°	0.1°
C14	C16	C17	H5	3.7°	0.0°
C16	C14	N13	H6	6.6°	4.7°
C16	C21	C20	H1	180.0°	179.9°
C21	C16	C17	C18	2.3°	0.6°
C16	C21	C20	C19	1.7°	0.0°
C16	C21	C20	H2	178.3°	180.0°
C21	C16	C17	H5	177.7°	179.7°
C17	C16	C21	C20	2.9°	0.3°
C16	C17	C18	H5	180.0°	179.7°
C16	C17	C18	C19	0.5°	0.6°
C17	C16	C21	H1	177.1°	179.8°
C16	C17	C18	H4	179.6°	179.7°
C21	C20	C19	H2	180.0°	179.9°
C21	C20	C19	C18	0.2°	0.0°
C21	C20	C19	H3	179.8°	180.0°
C17	C18	C19	C20	0.8°	0.3°
C17	C18	C19	H4	180.0°	179.7°
C17	C18	C19	H3	179.2°	179.8°
C20	C19	C18	H3	180.0°	179.9°
C19	C20	C21	H1	178.3°	179.9°
C20	C19	C18	H4	179.2°	180.0°
C18	C19	C20	H2	179.8°	180.0°
C19	C18	C17	H5	179.5°	179.7°
H1	C21	C20	H2	1.7°	0.1°
H2	C20	C19	H3	0.2°	0.1°
H3	C19	C18	H4	0.8°	0.1°
H4	C18	C17	H5	0.4°	0.1°
H7	C01	H8	H9	120.0°	120.0°
H11	C05	C04	H12	0.0°	0.5°
H13	N09	O10	H14	179.8°	0.1°

Release date:	2018-10-31
Definition date:	2018-10-03
Last modified:	2018-10-26
Release status:	REL
Processing site:	EBI
Derived from:	6HT8