GUQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	doub	1.38Å	1.37Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.39Å	1.37Å	Aromatic
C14	C13	doub	1.37Å	1.36Å	Aromatic
C17	S	sing	1.76Å	1.76Å	Aromatic
C17	C12	doub	1.40Å	1.40Å	Aromatic
S	C11	sing	1.76Å	1.75Å	Aromatic
C13	C12	sing	1.41Å	1.41Å	Aromatic
C12	N2	sing	1.35Å	1.42Å	Aromatic
C11	N2	doub	1.29Å	1.31Å	Aromatic
C11	N1	sing	1.38Å	1.39Å
C	O	sing	1.43Å	1.42Å
N1	C8	sing	1.38Å	1.42Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
O	C1	sing	1.36Å	1.37Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.40Å	1.40Å	Aromatic
C8	C7	doub	1.37Å	1.43Å
C8	C9	sing	1.48Å	1.47Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.48Å
O2	C9	doub	1.21Å	1.24Å
C7	C10	sing	1.48Å	1.47Å
C9	N	sing	1.34Å	1.39Å
C10	N	sing	1.34Å	1.38Å
C10	O1	doub	1.21Å	1.23Å
C14	H10	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	C14	121.4°	120.0°
C15	C16	C17	119.0°	120.3°
C15	C16	H12	120.5°	119.9°
C16	C15	H11	119.3°	120.1°
C15	C14	C13	120.6°	120.6°
C15	C14	H10	119.7°	119.7°
C14	C15	H11	119.3°	120.0°
C16	C17	S	128.6°	131.2°
C16	C17	C12	120.7°	120.4°
C17	C16	H12	120.5°	119.9°
C14	C13	C12	119.0°	120.4°
C13	C14	H10	119.7°	119.7°
C14	C13	H9	120.5°	119.8°
S	C17	C12	110.5°	108.4°
C17	S	C11	88.3°	90.4°
C17	C12	C13	119.2°	118.4°
C17	C12	N2	114.1°	112.9°
S	C11	N2	116.7°	110.3°
S	C11	N1	120.0°	124.8°
C13	C12	N2	126.6°	128.7°
C12	C13	H9	120.5°	119.7°
C12	N2	C11	110.3°	117.9°
N2	C11	N1	123.1°	124.8°
C11	N1	C8	132.6°	120.0°
C11	N1	H8	113.7°	120.0°
C	O	C1	117.1°	117.0°
O	C	H	109.5°	109.4°
O	C	H1	109.4°	109.5°
O	C	H2	109.5°	109.5°
N1	C8	C7	125.3°	126.8°
N1	C8	C9	128.1°	126.8°
C8	N1	H8	113.7°	119.9°
C3	C2	C1	119.8°	120.1°
C2	C3	C4	120.1°	120.4°
C3	C2	H3	120.1°	120.0°
C2	C3	H4	119.9°	119.8°
C2	C1	O	123.4°	120.2°
C2	C1	C6	120.8°	119.7°
C1	C2	H3	120.1°	119.9°
O	C1	C6	115.8°	120.2°
C3	C4	C5	120.4°	120.3°
C4	C3	H4	119.9°	119.8°
C3	C4	H5	119.8°	119.8°
C1	C6	C5	118.6°	119.6°
C1	C6	C7	120.6°	120.1°
C7	C8	C9	105.9°	106.4°
C8	C7	C6	131.2°	126.8°
C8	C7	C10	108.2°	106.5°
C8	C9	O2	127.3°	125.8°
C8	C9	N	107.8°	108.4°
C4	C5	C6	120.1°	119.9°
C5	C4	H5	119.8°	119.9°
C4	C5	H6	119.9°	120.0°
C5	C6	C7	120.8°	120.2°
C6	C5	H6	119.9°	120.0°
C6	C7	C10	120.5°	126.7°
O2	C9	N	124.9°	125.8°
C7	C10	N	106.7°	108.6°
C7	C10	O1	127.0°	125.7°
C9	N	C10	111.4°	110.1°
C9	N	H7	124.3°	124.9°
N	C10	O1	126.3°	125.7°
C10	N	H7	124.3°	124.9°
H	C	H1	109.5°	109.5°
H	C	H2	109.5°	109.4°
H1	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	C14	H11	180.0°	179.4°
C15	C16	C17	H12	180.0°	179.9°
C16	C15	C14	C13	1.3°	0.0°
C15	C16	C17	S	174.6°	180.0°
C15	C16	C17	C12	0.0°	0.8°
C16	C15	C14	H10	178.7°	179.7°
C14	C15	C16	C17	1.6°	0.5°
C15	C14	C13	H10	180.0°	179.7°
C15	C14	C13	C12	0.7°	0.3°
C15	C14	C13	H9	179.3°	179.8°
C14	C15	C16	H12	178.4°	179.4°
C16	C17	S	C12	175.1°	179.3°
C16	C17	S	C11	173.5°	179.4°
C16	C17	C12	C13	1.9°	0.5°
C16	C17	C12	N2	174.6°	179.5°
C17	C16	C15	H11	178.4°	180.0°
C14	C13	C12	C17	2.2°	0.0°
C14	C13	C12	H9	180.0°	180.0°
C14	C13	C12	N2	173.8°	180.0°
C13	C14	C15	H11	178.8°	179.4°
S	C17	C12	C13	177.4°	179.9°
S	C17	C12	N2	0.9°	0.2°
C17	S	C11	N2	2.2°	0.1°
C17	S	C11	N1	173.3°	179.9°
S	C17	C16	H12	5.4°	0.1°
C12	C17	S	C11	1.6°	0.2°
C17	C12	C13	N2	176.0°	180.0°
C17	C12	N2	C11	0.7°	0.1°
C17	C12	C13	H9	177.8°	180.0°
C12	C17	C16	H12	179.9°	179.1°
S	C11	N2	C12	2.1°	0.1°
S	C11	N2	N1	175.3°	180.0°
S	C11	N1	C8	166.2°	4.3°
S	C11	N1	H8	13.8°	175.6°
C13	C12	N2	C11	175.5°	180.0°
C12	C13	C14	H10	179.3°	180.0°
C12	N2	C11	N1	173.2°	180.0°
N2	C12	C13	H9	6.2°	0.0°
N2	C11	N1	C8	8.9°	175.6°
N2	C11	N1	H8	171.0°	4.4°
C11	N1	C8	H8	180.0°	179.9°
C11	N1	C8	C7	35.4°	122.1°
C11	N1	C8	C9	155.0°	58.1°
C	O	C1	C2	4.4°	0.2°
C	O	C1	C6	175.0°	179.9°
O	C	H	H1	120.0°	120.0°
O	C	H	H2	120.0°	120.0°
O	C	H1	H2	120.0°	120.1°
N1	C8	C7	C9	171.5°	179.8°
N1	C8	C7	C6	13.7°	0.0°
N1	C8	C9	O2	7.1°	0.2°
N1	C8	C7	C10	171.0°	180.0°
N1	C8	C9	N	171.3°	179.8°
C3	C2	C1	H3	180.0°	179.9°
C3	C2	C1	O	179.6°	180.0°
C2	C3	C4	H4	180.0°	179.9°
C3	C2	C1	C6	0.2°	0.3°
C2	C3	C4	C5	2.4°	0.0°
C2	C3	C4	H5	177.6°	179.9°
C2	C1	O	C6	179.5°	179.7°
C1	C2	C3	C4	1.8°	0.1°
C2	C1	C6	C5	1.6°	0.5°
C2	C1	C6	C7	178.0°	179.7°
C1	C2	C3	H4	178.2°	180.0°
O	C1	C6	C5	178.9°	179.8°
O	C1	C6	C7	1.4°	0.1°
C1	O	C	H	180.0°	60.0°
C1	O	C	H1	60.0°	180.0°
C1	O	C	H2	60.0°	59.9°
O	C1	C2	H3	0.4°	0.0°
C3	C4	C5	H5	180.0°	179.9°
C3	C4	C5	C6	0.9°	0.2°
C4	C3	C2	H3	178.2°	180.0°
C3	C4	C5	H6	179.1°	179.9°
C1	C6	C7	C8	61.0°	105.0°
C1	C6	C5	C4	1.0°	0.4°
C1	C6	C5	C7	179.6°	179.8°
C1	C6	C7	C10	124.2°	75.0°
C6	C1	C2	H3	179.8°	179.8°
C1	C6	C5	H6	178.9°	179.7°
C8	C7	C6	C5	118.6°	75.2°
C8	C7	C6	C10	174.8°	180.0°
C7	C8	C9	O2	178.3°	180.0°
C7	C8	C9	N	0.1°	0.4°
C8	C7	C10	N	0.8°	0.0°
C8	C7	C10	O1	177.0°	180.0°
C7	C8	N1	H8	144.6°	57.9°
C9	C8	C7	C6	174.9°	179.8°
C8	C9	O2	N	178.1°	179.6°
C9	C8	C7	C10	0.4°	0.2°
C8	C9	N	C10	0.7°	0.4°
C8	C9	N	H7	179.3°	179.8°
C9	C8	N1	H8	25.0°	121.8°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	C7	178.6°	179.7°
C5	C4	C3	H4	177.6°	180.0°
C5	C6	C7	C10	56.2°	104.8°
C6	C5	C4	H5	179.1°	179.9°
C6	C7	C10	N	175.1°	180.0°
C6	C7	C10	O1	7.1°	0.1°
C7	C6	C5	H6	1.4°	0.2°
O2	C9	N	C10	177.8°	180.0°
O2	C9	N	H7	2.3°	0.2°
C7	C10	N	C9	0.9°	0.3°
C7	C10	N	O1	177.9°	180.0°
C7	C10	N	H7	179.0°	179.9°
C9	N	C10	H7	180.0°	179.8°
C9	N	C10	O1	177.0°	179.8°
O1	C10	N	H7	3.0°	0.0°
H10	C14	C13	H9	0.7°	0.0°
H10	C14	C15	H11	1.3°	0.3°
H12	C16	C15	H11	1.6°	0.0°
H	C	H1	H2	120.0°	120.0°
H3	C2	C3	H4	1.8°	0.0°
H4	C3	C4	H5	2.4°	0.1°
H5	C4	C5	H6	0.9°	0.0°

Release date:	2018-10-17
Definition date:	2018-10-10
Last modified:	2018-10-12
Release status:	REL
Processing site:	EBI
Derived from:	6HVD