Q6D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.51Å	1.52Å
O12	C10	doub	1.22Å	1.23Å
C10	C9	sing	1.41Å	1.48Å
C9	C13	doub	1.39Å	1.34Å
C9	C8	sing	1.47Å	1.48Å
C13	C14	sing	1.40Å	1.39Å
C8	O19	doub	1.22Å	1.23Å
C8	N7	sing	1.35Å	1.37Å
C14	C15	doub	1.38Å	1.37Å	Aromatic
C14	S18	sing	1.76Å	1.73Å	Aromatic
C15	C16	sing	1.37Å	1.42Å	Aromatic
N7	C6	sing	1.40Å	1.40Å
C6	C20	doub	1.39Å	1.37Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
C16	C17	doub	1.34Å	1.37Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
S18	C17	sing	1.71Å	1.71Å	Aromatic
C21	C3	doub	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C3	S2	sing	1.76Å	1.78Å
N22	S2	sing	1.66Å	1.63Å
O23	S2	doub	1.42Å	1.45Å
S2	O1	doub	1.42Å	1.45Å
C16	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C21	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
N22	H12	sing	0.97Å	1.00Å
N22	H13	sing	0.97Å	1.00Å
N7	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	O12	122.0°	120.0°
C11	C10	C9	118.6°	120.0°
C10	C11	H9	109.5°	109.5°
C10	C11	H10	109.5°	109.5°
C10	C11	H11	109.5°	109.4°
O12	C10	C9	119.2°	119.9°
C10	C9	C13	114.7°	120.0°
C10	C9	C8	121.0°	120.0°
C13	C9	C8	124.2°	120.0°
C9	C13	C14	133.1°	120.0°
C9	C13	H8	113.4°	120.0°
C9	C8	O19	121.7°	120.0°
C9	C8	N7	109.8°	120.0°
C13	C14	C15	123.3°	125.5°
C13	C14	S18	125.6°	125.6°
C14	C13	H8	113.4°	120.1°
O19	C8	N7	128.5°	120.0°
C8	N7	C6	122.8°	120.0°
C8	N7	H14	118.6°	120.0°
C15	C14	S18	110.8°	108.9°
C14	C15	C16	112.5°	113.2°
C14	C15	H6	123.8°	123.4°
C14	S18	C17	92.4°	91.6°
C15	C16	C17	113.0°	115.2°
C15	C16	H1	123.5°	122.4°
C16	C15	H6	123.8°	123.4°
N7	C6	C20	126.1°	120.1°
N7	C6	C5	113.7°	120.1°
C6	N7	H14	118.6°	120.0°
C20	C6	C5	120.2°	119.8°
C6	C20	C21	119.8°	119.9°
C6	C20	H3	120.1°	120.0°
C6	C5	C4	120.8°	120.0°
C6	C5	H2	119.6°	120.1°
C16	C17	S18	111.3°	111.1°
C17	C16	H1	123.5°	122.4°
C16	C17	H7	124.4°	124.4°
C20	C21	C3	120.7°	120.1°
C21	C20	H3	120.1°	120.0°
C20	C21	H5	119.7°	120.0°
C5	C4	C3	119.9°	120.0°
C4	C5	H2	119.6°	120.0°
C5	C4	H4	120.0°	120.0°
S18	C17	H7	124.3°	124.5°
C21	C3	C4	118.6°	120.1°
C21	C3	S2	119.2°	120.0°
C3	C21	H5	119.7°	119.9°
C4	C3	S2	122.2°	119.9°
C3	C4	H4	120.0°	119.9°
C3	S2	N22	105.8°	107.3°
C3	S2	O23	107.1°	106.4°
C3	S2	O1	106.6°	106.4°
N22	S2	O23	110.2°	106.4°
N22	S2	O1	109.9°	106.4°
S2	N22	H12	109.5°	120.0°
S2	N22	H13	109.5°	120.0°
O23	S2	O1	116.6°	123.1°
H9	C11	H10	109.5°	109.5°
H9	C11	H11	109.4°	109.5°
H10	C11	H11	109.5°	109.4°
H12	N22	H13	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	O12	C9	175.5°	179.9°
C11	C10	C9	C13	6.3°	174.5°
C11	C10	C9	C8	177.8°	5.5°
C10	C11	H9	H10	120.0°	120.0°
C10	C11	H9	H11	120.0°	120.0°
C10	C11	H10	H11	120.0°	119.9°
O12	C10	C9	C13	178.1°	5.6°
O12	C10	C9	C8	2.1°	174.4°
O12	C10	C11	H9	0.0°	174.8°
O12	C10	C11	H10	120.0°	54.7°
O12	C10	C11	H11	120.0°	65.2°
C10	C9	C13	C8	175.8°	180.0°
C10	C9	C13	C14	170.3°	165.6°
C10	C9	C8	O19	81.0°	82.4°
C10	C9	C8	N7	97.8°	97.7°
C10	C9	C13	H8	9.8°	14.4°
C9	C10	C11	H9	175.5°	5.3°
C9	C10	C11	H10	64.5°	125.3°
C9	C10	C11	H11	55.5°	114.7°
C9	C13	C14	H8	180.0°	180.0°
C13	C9	C8	O19	94.6°	97.6°
C13	C9	C8	N7	86.6°	82.3°
C9	C13	C14	C15	176.4°	171.3°
C9	C13	C14	S18	10.3°	8.4°
C8	C9	C13	C14	14.0°	14.4°
C9	C8	O19	N7	178.6°	179.9°
C9	C8	N7	C6	170.7°	174.7°
C8	C9	C13	H8	166.0°	165.6°
C9	C8	N7	H14	9.3°	5.4°
C13	C14	C15	S18	174.2°	179.7°
C13	C14	C15	C16	175.4°	180.0°
C13	C14	S18	C17	174.5°	179.9°
C13	C14	C15	H6	4.6°	0.0°
O19	C8	N7	C6	8.0°	5.2°
O19	C8	N7	H14	172.0°	174.7°
C8	N7	C6	H14	180.0°	179.9°
C8	N7	C6	C20	9.6°	150.7°
C8	N7	C6	C5	170.9°	29.3°
C14	C15	C16	H6	180.0°	179.9°
C14	C15	C16	C17	1.4°	0.0°
C15	C14	S18	C17	0.5°	0.4°
C14	C15	C16	H1	178.5°	179.7°
C15	C14	C13	H8	3.6°	8.7°
S18	C14	C15	C16	1.2°	0.3°
C14	S18	C17	C16	0.3°	0.3°
S18	C14	C15	H6	178.8°	179.7°
C14	S18	C17	H7	179.7°	179.6°
S18	C14	C13	H8	169.7°	171.6°
C15	C16	C17	H1	180.0°	179.8°
C15	C16	C17	S18	1.0°	0.3°
C15	C16	C17	H7	179.0°	179.7°
N7	C6	C20	C5	179.4°	179.9°
N7	C6	C20	C21	179.4°	179.5°
N7	C6	C5	C4	179.0°	180.0°
N7	C6	C5	H2	1.1°	0.2°
N7	C6	C20	H3	0.6°	0.3°
C6	C20	C21	H3	180.0°	179.2°
C20	C6	C5	C4	1.6°	0.1°
C6	C20	C21	C3	0.1°	0.7°
C20	C6	C5	H2	178.4°	179.7°
C6	C20	C21	H5	179.9°	179.2°
C20	C6	N7	H14	170.4°	29.4°
C5	C6	C20	C21	1.2°	0.6°
C6	C5	C4	H2	180.0°	179.8°
C6	C5	C4	C3	0.8°	0.3°
C5	C6	C20	H3	178.8°	179.8°
C6	C5	C4	H4	179.1°	179.7°
C5	C6	N7	H14	9.1°	150.6°
C16	C17	S18	H7	180.0°	180.0°
C17	C16	C15	H6	178.5°	179.9°
C20	C21	C3	H5	180.0°	179.9°
C20	C21	C3	C4	0.6°	0.4°
C20	C21	C3	S2	178.8°	179.5°
C5	C4	C3	C21	0.2°	0.1°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	S2	179.2°	180.0°
S18	C17	C16	H1	179.0°	180.0°
C21	C3	C4	S2	179.4°	179.9°
C21	C3	S2	N22	134.2°	89.9°
C21	C3	S2	O23	16.7°	156.5°
C21	C3	S2	O1	108.8°	23.6°
C3	C21	C20	H3	179.9°	179.9°
C21	C3	C4	H4	179.8°	179.9°
C4	C3	S2	N22	45.2°	90.0°
C4	C3	S2	O23	162.7°	23.6°
C4	C3	S2	O1	71.8°	156.5°
C3	C4	C5	H2	179.1°	180.0°
C4	C3	C21	H5	179.4°	179.5°
C3	S2	N22	O23	115.4°	113.6°
C3	S2	N22	O1	114.7°	113.6°
C3	S2	O23	O1	119.2°	122.9°
S2	C3	C4	H4	0.8°	0.0°
S2	C3	C21	H5	1.2°	0.6°
C3	S2	N22	H12	180.0°	0.0°
C3	S2	N22	H13	60.0°	180.0°
N22	S2	O23	O1	126.2°	122.9°
S2	N22	H12	H13	120.0°	180.0°
O23	S2	N22	H12	64.6°	113.6°
O23	S2	N22	H13	55.4°	66.5°
O1	S2	N22	H12	65.3°	113.5°
O1	S2	N22	H13	174.7°	66.4°
H1	C16	C15	H6	1.5°	0.3°
H1	C16	C17	H7	1.1°	0.1°
H2	C5	C4	H4	0.9°	0.0°
H3	C20	C21	H5	0.2°	0.0°
H9	C11	H10	H11	120.0°	120.1°

Release date:	2020-08-05
Definition date:	2019-09-24
Last modified:	2020-07-31
Release status:	REL
Processing site:	RCSB
Derived from:	6UFD