D6S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O	sing	1.44Å	1.43Å
C12	C11	sing	1.55Å	1.52Å
O	C13	sing	1.44Å	1.41Å
C10	C11	sing	1.54Å	1.53Å
C10	N1	sing	1.47Å	1.50Å
C10	C9	sing	1.53Å	1.53Å
C11	O1	sing	1.45Å	1.45Å
C8	C13	sing	1.54Å	1.57Å
C8	C9	sing	1.53Å	1.58Å
C8	N	sing	1.47Å	1.53Å
C13	O1	sing	1.44Å	1.41Å
O2	C9	sing	1.43Å	1.42Å
C1	C2	sing	1.51Å	1.50Å
C1	N	sing	1.47Å	1.50Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.38Å	1.38Å	Aromatic
N	C	sing	1.47Å	1.49Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N1	H4	sing	1.01Å	1.00Å
N1	H5	sing	1.01Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
O2	H15	sing	0.97Å	0.95Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C1	H20	sing	1.09Å	1.10Å
C1	H21	sing	1.09Å	1.10Å
C3	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C12	C11	104.4°	105.0°
C12	O	C13	106.0°	106.9°
O	C12	H12	110.7°	110.3°
O	C12	H13	110.7°	110.4°
C12	C11	C10	113.1°	107.8°
C12	C11	O1	101.2°	102.6°
C12	C11	H11	111.0°	113.3°
C11	C12	H12	110.7°	110.3°
C11	C12	H13	110.7°	110.4°
O	C13	C8	110.0°	108.2°
O	C13	O1	105.6°	105.9°
O	C13	H14	111.3°	112.1°
C11	C10	N1	109.7°	109.7°
C11	C10	C9	108.3°	108.5°
C10	C11	O1	108.1°	107.1°
C11	C10	H10	109.5°	109.6°
C10	C11	H11	110.9°	112.6°
N1	C10	C9	109.9°	109.6°
C10	N1	H4	109.5°	111.0°
C10	N1	H5	109.5°	111.0°
N1	C10	H10	109.9°	109.8°
C10	C9	C8	105.6°	109.3°
C10	C9	O2	109.6°	109.6°
C10	C9	H9	111.1°	109.5°
C9	C10	H10	109.5°	109.6°
C11	O1	C13	100.9°	102.7°
O1	C11	H11	112.1°	112.7°
C13	C8	C9	105.1°	108.8°
C13	C8	N	112.8°	109.6°
C8	C13	O1	109.7°	107.5°
C13	C8	H8	107.6°	109.6°
C8	C13	H14	109.0°	111.4°
C9	C8	N	115.3°	109.6°
C8	C9	O2	107.2°	109.5°
C9	C8	H8	107.5°	109.6°
C8	C9	H9	110.3°	109.5°
C8	N	C1	113.2°	111.0°
C8	N	C	113.9°	111.0°
N	C8	H8	108.1°	109.7°
O1	C13	H14	111.2°	111.4°
O2	C9	H9	112.7°	109.5°
C9	O2	H15	109.5°	114.0°
C2	C1	N	113.0°	109.5°
C1	C2	C3	120.5°	120.0°
C1	C2	C7	120.8°	120.0°
C2	C1	H20	108.6°	109.5°
C2	C1	H21	108.6°	109.5°
C1	N	C	111.1°	111.0°
N	C1	H20	108.6°	109.4°
N	C1	H21	108.6°	109.5°
C3	C2	C7	118.8°	120.0°
C2	C3	C4	120.5°	120.0°
C2	C3	H22	119.7°	120.0°
C2	C7	C6	120.6°	120.0°
C2	C7	H7	119.7°	120.0°
N	C	H17	109.5°	109.5°
N	C	H18	109.5°	109.5°
N	C	H19	109.4°	109.5°
C3	C4	C5	120.3°	120.0°
C3	C4	H1	119.9°	120.0°
C4	C3	H22	119.7°	120.0°
C7	C6	C5	120.2°	120.0°
C7	C6	H3	119.9°	120.0°
C6	C7	H7	119.7°	120.0°
C4	C5	C6	119.6°	120.0°
C5	C4	H1	119.8°	120.0°
C4	C5	H2	120.2°	120.0°
C6	C5	H2	120.2°	120.0°
C5	C6	H3	119.9°	120.0°
H4	N1	H5	109.5°	111.0°
H12	C12	H13	109.5°	110.4°
H17	C	H18	109.4°	109.5°
H17	C	H19	109.5°	109.4°
H18	C	H19	109.5°	109.4°
H20	C1	H21	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C12	C11	H12	119.2°	118.9°
O	C12	C11	H13	119.2°	118.9°
O	C12	C11	C10	89.9°	90.1°
O	C12	C11	O1	25.5°	22.8°
C12	O	C13	C8	88.6°	89.0°
C12	O	C13	O1	29.7°	26.1°
O	C12	C11	H11	144.7°	144.7°
O	C12	H12	H13	122.4°	122.2°
C12	O	C13	H14	150.4°	147.8°
C11	C12	O	C13	1.8°	1.7°
C12	C11	C10	O1	111.3°	109.8°
C12	C11	C10	H11	125.4°	125.7°
C12	C11	C10	N1	138.7°	164.7°
C12	C11	C10	C9	101.3°	45.0°
C12	C11	O1	H11	118.3°	122.3°
C12	C11	O1	C13	42.8°	38.1°
C12	C11	C10	H10	18.0°	74.7°
C11	C12	H12	H13	122.4°	122.3°
O	C13	O1	C11	46.2°	40.8°
O	C13	C8	O1	115.7°	114.0°
O	C13	C8	H14	122.3°	123.7°
O	C13	C8	C9	110.8°	50.1°
O	C13	C8	N	122.8°	169.9°
O	C13	O1	H14	120.8°	122.2°
O	C13	C8	H8	3.6°	69.8°
C13	O	C12	H12	117.4°	120.5°
C13	O	C12	H13	121.0°	117.3°
C11	C10	N1	C9	119.0°	119.1°
C11	C10	N1	H10	120.5°	120.5°
C11	C10	C9	H10	119.3°	119.6°
C10	C11	O1	H11	122.6°	124.4°
C11	C10	C9	C8	55.5°	52.1°
C10	C11	O1	C13	76.3°	75.2°
C11	C10	C9	O2	170.7°	67.9°
C11	C10	N1	H4	180.0°	60.0°
C11	C10	N1	H5	60.0°	64.0°
C11	C10	C9	H9	64.1°	172.0°
C10	C11	C12	H12	29.3°	151.1°
C10	C11	C12	H13	150.9°	28.8°
N1	C10	C9	H10	120.8°	120.6°
N1	C10	C11	O1	110.0°	55.0°
N1	C10	C9	C8	175.3°	67.7°
N1	C10	C9	O2	69.5°	172.3°
C10	N1	H4	H5	120.1°	124.0°
N1	C10	C9	H9	55.7°	52.2°
N1	C10	C11	H11	13.3°	69.5°
C9	C10	C11	O1	9.9°	64.8°
C10	C9	C8	C13	58.1°	51.5°
C10	C9	C8	O2	116.8°	120.0°
C10	C9	C8	H9	120.1°	120.0°
C10	C9	C8	N	177.0°	68.2°
C10	C9	O2	H9	124.2°	120.1°
C9	C10	N1	H4	61.0°	179.1°
C9	C10	N1	H5	178.9°	55.1°
C10	C9	C8	H8	56.4°	171.4°
C9	C10	C11	H11	133.3°	170.7°
C10	C9	O2	H15	180.0°	60.2°
C11	O1	C13	C8	72.3°	74.7°
O1	C11	C10	H10	129.3°	175.5°
O1	C11	C12	H12	144.7°	96.1°
O1	C11	C12	H13	93.6°	141.7°
C11	O1	C13	H14	167.0°	163.0°
C13	C8	C9	N	124.9°	119.7°
C13	C8	C9	H8	114.5°	119.8°
C13	C8	N	H8	118.9°	120.3°
C8	C13	O1	H14	120.7°	122.3°
C13	C8	C9	O2	174.9°	68.5°
C13	C8	N	C1	148.1°	60.1°
C13	C8	N	C	83.6°	176.0°
C13	C8	C9	H9	62.0°	171.5°
C9	C8	N	H8	120.3°	120.4°
C9	C8	C13	O1	4.9°	63.9°
C8	C9	O2	H9	121.6°	120.0°
C9	C8	N	C1	91.1°	179.3°
C9	C8	N	C	37.2°	56.8°
C8	C9	C10	H10	63.8°	171.7°
C9	C8	C13	H14	126.9°	173.8°
C8	C9	O2	H15	65.8°	180.0°
N	C8	C13	O1	121.5°	55.9°
N	C8	C9	O2	60.2°	171.7°
C8	N	C1	C2	156.6°	170.0°
C8	N	C1	C	129.7°	123.9°
N	C8	C9	H9	62.9°	51.7°
N	C8	C13	H14	0.5°	66.5°
C8	N	C	H17	180.0°	60.0°
C8	N	C	H18	60.0°	180.0°
C8	N	C	H19	60.0°	60.0°
C8	N	C1	H20	82.9°	50.0°
C8	N	C1	H21	36.1°	69.9°
O1	C13	C8	H8	119.3°	176.2°
C13	O1	C11	H11	161.2°	160.4°
O2	C9	C8	H8	60.4°	51.3°
O2	C9	C10	H10	51.4°	51.7°
C2	C1	N	H20	120.5°	120.0°
C2	C1	N	H21	120.5°	120.1°
C1	C2	C3	C7	179.8°	179.3°
C2	C1	N	C	73.7°	66.1°
C1	C2	C3	C4	179.6°	180.0°
C1	C2	C7	C6	179.4°	179.7°
C1	C2	C7	H7	0.6°	0.4°
C2	C1	H20	H21	118.4°	120.1°
C1	C2	C3	H22	0.4°	0.1°
N	C1	C2	C3	38.2°	90.0°
N	C1	C2	C7	142.1°	90.7°
C1	N	C8	H8	29.2°	60.3°
C1	N	C	H17	50.7°	176.1°
C1	N	C	H18	69.3°	56.0°
C1	N	C	H19	170.7°	63.9°
N	C1	H20	H21	118.4°	120.0°
C2	C3	C4	H22	180.0°	179.9°
C3	C2	C7	C6	0.4°	0.3°
C2	C3	C4	C5	0.1°	0.6°
C2	C3	C4	H1	179.9°	179.6°
C3	C2	C7	H7	179.6°	179.7°
C3	C2	C1	H20	158.7°	29.9°
C3	C2	C1	H21	82.4°	149.9°
C7	C2	C3	C4	0.2°	0.7°
C2	C7	C6	H7	180.0°	179.9°
C2	C7	C6	C5	0.2°	0.0°
C2	C7	C6	H3	179.8°	180.0°
C7	C2	C1	H20	21.6°	149.4°
C7	C2	C1	H21	97.4°	29.4°
C7	C2	C3	H22	179.8°	179.4°
C	N	C8	H8	157.5°	63.6°
N	C	H17	H18	120.0°	120.0°
N	C	H17	H19	120.0°	120.0°
N	C	H18	H19	120.0°	120.0°
C	N	C1	H20	46.8°	173.9°
C	N	C1	H21	165.8°	54.0°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	H2	179.8°	179.7°
C7	C6	C5	C4	0.1°	0.1°
C7	C6	C5	H3	180.0°	180.0°
C7	C6	C5	H2	179.9°	180.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	H3	179.9°	180.0°
C5	C4	C3	H22	179.9°	179.5°
C6	C5	C4	H1	179.8°	180.0°
C5	C6	C7	H7	179.8°	179.9°
H1	C4	C5	H2	0.2°	0.1°
H1	C4	C3	H22	0.1°	0.3°
H2	C5	C6	H3	0.1°	0.1°
H3	C6	C7	H7	0.3°	0.0°
H4	N1	C10	H10	59.6°	60.5°
H5	N1	C10	H10	60.5°	175.6°
H8	C8	C9	H9	176.5°	68.7°
H8	C8	C13	H14	118.7°	53.9°
H9	C9	C10	H10	176.6°	68.4°
H9	C9	O2	H15	55.8°	60.0°
H10	C10	C11	H11	107.4°	51.0°
H11	C11	C12	H12	96.1°	25.8°
H11	C11	C12	H13	25.5°	96.4°
H17	C	H18	H19	120.0°	119.9°

Release date:	2020-04-22
Definition date:	2017-10-20
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5QB9