6SQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
CL	C4	sing	1.74Å	1.80Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C7	C2	doub	1.40Å	1.40Å	Aromatic
O14	C1	doub	1.21Å	1.23Å
C3	C2	sing	1.40Å	1.40Å	Aromatic
C2	C1	sing	1.47Å	1.51Å
C1	C8	sing	1.51Å	1.50Å
C8	C9	sing	1.53Å	1.52Å
C8	C13	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.53Å
C10	N11	sing	1.47Å	1.47Å
C13	C12	sing	1.53Å	1.52Å
N11	C12	sing	1.47Å	1.46Å
N11	C16	sing	1.39Å	1.40Å
C16	C17	doub	1.39Å	1.40Å	Aromatic
C16	C21	sing	1.39Å	1.40Å	Aromatic
C17	C18	sing	1.37Å	1.39Å	Aromatic
C21	C20	doub	1.37Å	1.39Å	Aromatic
C18	C19	doub	1.40Å	1.40Å	Aromatic
C20	C19	sing	1.40Å	1.40Å	Aromatic
C19	C23	sing	1.47Å	1.51Å
C23	O25	doub	1.21Å	1.22Å
C23	C24	sing	1.51Å	1.50Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
C21	H7	sing	1.08Å	1.08Å
C24	H8	sing	1.09Å	1.10Å
C24	H9	sing	1.09Å	1.10Å
C24	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C6	H13	sing	1.08Å	1.08Å
C7	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
C12	H19	sing	1.09Å	1.10Å
C18	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	120.3°	120.3°
C5	C6	C7	119.6°	120.1°
C6	C5	H12	119.8°	119.8°
C5	C6	H13	120.2°	119.9°
C5	C4	CL	119.7°	119.9°
C5	C4	C3	120.0°	120.2°
C4	C5	H12	119.8°	119.9°
C6	C7	C2	120.2°	119.9°
C7	C6	H13	120.2°	119.9°
C6	C7	H14	119.9°	120.0°
CL	C4	C3	120.3°	120.0°
C4	C3	C2	119.9°	119.8°
C4	C3	H11	120.0°	120.1°
C7	C2	C3	120.0°	119.7°
C7	C2	C1	119.8°	120.2°
C2	C7	H14	119.9°	120.1°
O14	C1	C2	121.8°	120.0°
O14	C1	C8	120.8°	120.0°
C3	C2	C1	120.3°	120.1°
C2	C3	H11	120.1°	120.1°
C2	C1	C8	117.4°	120.0°
C1	C8	C9	110.8°	109.5°
C1	C8	C13	107.2°	109.5°
C1	C8	H15	111.0°	109.5°
C9	C8	C13	106.2°	109.2°
C8	C9	C10	110.8°	109.3°
C9	C8	H15	110.8°	109.5°
C8	C9	H16	109.1°	109.5°
C8	C9	H17	109.1°	109.5°
C8	C13	C12	111.6°	109.3°
C8	C13	H3	109.0°	109.5°
C8	C13	H4	108.9°	109.5°
C13	C8	H15	110.7°	109.6°
C9	C10	N11	110.9°	109.5°
C9	C10	H1	109.1°	109.4°
C9	C10	H2	109.1°	109.4°
C10	C9	H16	109.1°	109.5°
C10	C9	H17	109.1°	109.5°
C10	N11	C12	124.0°	111.2°
C10	N11	C16	118.3°	111.0°
N11	C10	H1	109.1°	109.5°
N11	C10	H2	109.1°	109.5°
C13	C12	N11	108.6°	109.5°
C12	C13	H3	108.9°	109.5°
C12	C13	H4	108.9°	109.5°
C13	C12	H18	109.7°	109.4°
C13	C12	H19	109.7°	109.4°
C12	N11	C16	117.6°	111.0°
N11	C12	H18	109.7°	109.5°
N11	C12	H19	109.7°	109.5°
N11	C16	C17	120.4°	119.9°
N11	C16	C21	118.9°	119.9°
C17	C16	C21	120.7°	120.2°
C16	C17	C18	119.6°	120.1°
C16	C17	H5	120.2°	120.0°
C16	C21	C20	119.4°	120.1°
C16	C21	H7	120.3°	119.9°
C17	C18	C19	120.0°	119.9°
C18	C17	H5	120.2°	119.9°
C17	C18	H20	120.0°	120.0°
C21	C20	C19	120.2°	119.9°
C21	C20	H6	119.9°	120.0°
C20	C21	H7	120.3°	120.0°
C18	C19	C20	120.1°	119.8°
C18	C19	C23	121.3°	120.1°
C19	C18	H20	120.0°	120.0°
C20	C19	C23	118.6°	120.1°
C19	C20	H6	119.9°	120.0°
C19	C23	O25	120.6°	120.0°
C19	C23	C24	117.9°	120.0°
O25	C23	C24	121.5°	120.0°
C23	C24	H8	109.5°	109.5°
C23	C24	H9	109.5°	109.5°
C23	C24	H10	109.5°	109.5°
H1	C10	H2	109.5°	109.4°
H3	C13	H4	109.5°	109.5°
H8	C24	H9	109.5°	109.5°
H8	C24	H10	109.5°	109.4°
H9	C24	H10	109.4°	109.5°
H16	C9	H17	109.5°	109.5°
H18	C12	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	H12	180.0°	179.7°
C5	C6	C7	H13	180.0°	179.7°
C6	C5	C4	CL	179.5°	180.0°
C6	C5	C4	C3	0.8°	0.0°
C5	C6	C7	C2	0.1°	0.5°
C5	C6	C7	H14	180.0°	179.9°
C4	C5	C6	C7	0.5°	0.3°
C5	C4	CL	C3	179.7°	180.0°
C5	C4	C3	C2	0.7°	0.0°
C5	C4	C3	H11	179.3°	180.0°
C4	C5	C6	H13	179.5°	180.0°
C6	C7	C2	H14	180.0°	179.5°
C6	C7	C2	C3	0.0°	0.5°
C6	C7	C2	C1	178.9°	179.7°
C7	C6	C5	H12	179.5°	180.0°
CL	C4	C3	C2	179.6°	180.0°
CL	C4	C3	H11	0.4°	0.0°
CL	C4	C5	H12	0.5°	0.3°
C4	C3	C2	C7	0.3°	0.2°
C4	C3	C2	H11	180.0°	180.0°
C4	C3	C2	C1	179.3°	180.0°
C3	C4	C5	H12	179.2°	179.7°
C7	C2	C1	O14	145.5°	179.7°
C7	C2	C3	C1	178.9°	179.8°
C7	C2	C1	C8	38.1°	0.3°
C7	C2	C3	H11	179.7°	179.7°
C2	C7	C6	H13	179.9°	179.7°
O14	C1	C2	C3	35.5°	0.1°
O14	C1	C2	C8	176.4°	179.9°
O14	C1	C8	C9	8.5°	25.0°
O14	C1	C8	C13	107.0°	94.7°
O14	C1	C8	H15	132.0°	145.1°
C3	C2	C1	C8	140.9°	180.0°
C3	C2	C7	H14	180.0°	180.0°
C2	C1	C8	C9	175.1°	155.0°
C2	C1	C8	C13	69.4°	85.3°
C1	C2	C3	H11	0.8°	0.0°
C1	C2	C7	H14	1.1°	0.2°
C2	C1	C8	H15	51.5°	34.9°
C1	C8	C9	C13	116.2°	119.9°
C1	C8	C9	H15	123.6°	120.1°
C1	C8	C13	H15	121.2°	120.2°
C1	C8	C9	C10	179.6°	177.6°
C1	C8	C13	C12	174.6°	177.6°
C1	C8	C13	H3	65.0°	57.7°
C1	C8	C13	H4	54.3°	62.5°
C1	C8	C9	H16	60.2°	57.6°
C1	C8	C9	H17	59.4°	62.5°
C9	C8	C13	H15	120.3°	119.9°
C8	C9	C10	H16	120.2°	120.0°
C8	C9	C10	H17	120.2°	120.0°
C8	C9	C10	N11	47.3°	59.2°
C9	C8	C13	C12	66.8°	57.6°
C8	C9	C10	H1	72.9°	179.2°
C8	C9	C10	H2	167.5°	60.9°
C9	C8	C13	H3	53.5°	62.3°
C9	C8	C13	H4	172.9°	177.6°
C8	C9	H16	H17	119.4°	120.1°
C13	C8	C9	C10	63.4°	57.6°
C8	C13	C12	H3	120.3°	119.9°
C8	C13	C12	H4	120.3°	120.0°
C8	C13	C12	N11	51.6°	59.2°
C8	C13	H3	H4	119.0°	120.1°
C13	C8	C9	H16	176.4°	62.3°
C13	C8	C9	H17	56.8°	177.6°
C8	C13	C12	H18	171.5°	60.9°
C8	C13	C12	H19	68.2°	179.2°
C9	C10	N11	H1	120.2°	120.0°
C9	C10	N11	H2	120.2°	120.0°
C9	C10	N11	C12	36.2°	61.8°
C9	C10	N11	C16	147.7°	174.2°
C9	C10	H1	H2	119.3°	119.9°
C10	C9	C8	H15	56.8°	62.3°
C10	C9	H16	H17	119.4°	120.1°
C10	N11	C12	C13	37.7°	61.8°
C10	N11	C12	C16	176.2°	124.0°
C10	N11	C16	C17	20.4°	179.9°
C10	N11	C16	C21	158.2°	0.0°
N11	C10	H1	H2	119.3°	120.1°
N11	C10	C9	H16	167.5°	60.8°
N11	C10	C9	H17	72.9°	179.2°
C10	N11	C12	H18	157.6°	58.2°
C10	N11	C12	H19	82.1°	178.3°
C13	C12	N11	H18	119.9°	120.0°
C13	C12	N11	H19	119.9°	119.9°
C13	C12	N11	C16	146.1°	174.2°
C12	C13	H3	H4	119.0°	120.1°
C12	C13	C8	H15	53.5°	62.3°
C13	C12	H18	H19	120.4°	119.9°
C12	N11	C16	C17	163.2°	55.8°
C12	N11	C16	C21	18.2°	124.1°
C12	N11	C10	H1	84.1°	178.2°
C12	N11	C10	H2	156.4°	58.2°
N11	C12	C13	H3	68.7°	60.7°
N11	C12	C13	H4	171.9°	179.2°
N11	C12	H18	H19	120.4°	120.0°
N11	C16	C17	C21	178.6°	179.9°
N11	C16	C17	C18	179.1°	180.0°
N11	C16	C21	C20	178.8°	179.4°
C16	N11	C10	H1	92.1°	54.2°
C16	N11	C10	H2	27.5°	65.8°
N11	C16	C17	H5	0.9°	0.3°
N11	C16	C21	H7	1.2°	0.2°
C16	N11	C12	H18	26.2°	65.8°
C16	N11	C12	H19	94.0°	54.2°
C16	C17	C18	H5	180.0°	179.7°
C17	C16	C21	C20	0.2°	0.5°
C16	C17	C18	C19	0.5°	0.3°
C17	C16	C21	H7	179.8°	179.8°
C16	C17	C18	H20	179.5°	179.7°
C21	C16	C17	C18	0.6°	0.1°
C16	C21	C20	H7	180.0°	179.3°
C16	C21	C20	C19	0.2°	0.8°
C21	C16	C17	H5	179.4°	179.7°
C16	C21	C20	H6	179.8°	179.8°
C17	C18	C19	H20	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.0°
C17	C18	C19	C23	179.4°	180.0°
C21	C20	C19	C18	0.2°	0.5°
C21	C20	C19	H6	180.0°	179.4°
C21	C20	C19	C23	179.8°	179.4°
C18	C19	C20	C23	179.6°	179.9°
C18	C19	C23	O25	4.2°	180.0°
C18	C19	C23	C24	176.6°	0.1°
C19	C18	C17	H5	179.5°	180.0°
C18	C19	C20	H6	179.8°	179.9°
C20	C19	C23	O25	175.4°	0.1°
C20	C19	C23	C24	3.9°	180.0°
C19	C20	C21	H7	179.8°	180.0°
C20	C19	C18	H20	179.9°	180.0°
C19	C23	O25	C24	179.2°	179.9°
C23	C19	C20	H6	0.2°	0.0°
C19	C23	C24	H8	179.2°	89.9°
C19	C23	C24	H9	60.7°	150.0°
C19	C23	C24	H10	59.2°	30.0°
C23	C19	C18	H20	0.5°	0.1°
O25	C23	C24	H8	0.0°	90.0°
O25	C23	C24	H9	120.0°	30.1°
O25	C23	C24	H10	120.0°	150.1°
C23	C24	H8	H9	120.0°	120.0°
C23	C24	H8	H10	120.0°	120.0°
C23	C24	H9	H10	120.0°	120.0°
H1	C10	C9	H16	47.3°	59.2°
H1	C10	C9	H17	166.9°	60.8°
H2	C10	C9	H16	72.3°	179.1°
H2	C10	C9	H17	47.3°	59.1°
H3	C13	C8	H15	173.8°	177.8°
H3	C13	C12	H18	51.2°	179.3°
H3	C13	C12	H19	171.4°	59.3°
H4	C13	C8	H15	66.8°	57.7°
H4	C13	C12	H18	68.2°	59.1°
H4	C13	C12	H19	52.1°	60.8°
H5	C17	C18	H20	0.5°	0.0°
H6	C20	C21	H7	0.1°	0.5°
H8	C24	H9	H10	120.0°	120.0°
H12	C5	C6	H13	0.5°	0.3°
H13	C6	C7	H14	0.1°	0.2°
H15	C8	C9	H16	63.4°	177.8°
H15	C8	C9	H17	177.0°	57.7°

Release date:	2017-06-14
Definition date:	2016-06-15
Last modified:	2017-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	5KGT