TGQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N8	C7	sing	1.47Å	1.47Å
N8	C8A	sing	1.38Å	1.38Å
C7	C6	sing	1.54Å	1.56Å
C6	C9	sing	1.53Å	1.60Å
C6	N5	sing	1.47Å	1.46Å
N1	C8A	sing	1.37Å	1.39Å
N1	C2	sing	1.36Å	1.33Å
C8A	C4A	doub	1.37Å	1.37Å
C9	N10	sing	1.46Å	1.48Å
C2	NA2	sing	1.37Å	1.40Å
C2	N3	doub	1.32Å	1.40Å
C4A	N5	sing	1.41Å	1.38Å
C4A	C06	sing	1.41Å	1.45Å
CBG	N10	sing	1.47Å	1.49Å
N10	C15	sing	1.39Å	1.42Å
N3	C06	sing	1.34Å	1.41Å
C06	O4	doub	1.22Å	1.24Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.39Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C17	C12	doub	1.40Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.40Å	1.41Å	Aromatic
C12	C	sing	1.48Å	1.53Å
C	O	doub	1.22Å	1.24Å
C	N	sing	1.35Å	1.37Å
N	CA	sing	1.46Å	1.48Å
CA	CB	sing	1.53Å	1.60Å
CA	CT	sing	1.51Å	1.56Å
CB	CG	sing	1.53Å	1.55Å
O1	CT	doub	1.21Å	1.25Å
CT	O2	sing	1.34Å	1.25Å
CG	CD	sing	1.51Å	1.56Å
CD	OE2	doub	1.21Å	1.25Å
CD	OE1	sing	1.34Å	1.26Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
N5	H6	sing	0.97Å	1.00Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
N	H14	sing	0.97Å	1.00Å
CA	H15	sing	1.09Å	1.10Å
O2	H16	sing	0.97Å	0.95Å
CB	H17	sing	1.09Å	1.10Å
CB	H18	sing	1.09Å	1.10Å
CG	H19	sing	1.09Å	1.10Å
CG	H20	sing	1.09Å	1.10Å
OE1	H21	sing	0.97Å	0.95Å
NA2	H22	sing	0.97Å	1.00Å
NA2	H23	sing	0.97Å	1.00Å
CBG	H24	sing	1.09Å	1.10Å
CBG	H25	sing	1.09Å	1.10Å
CBG	H26	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
N8	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N8	C8A	120.7°	119.2°
N8	C7	C6	114.0°	108.2°
N8	C7	H3	108.3°	109.6°
N8	C7	H4	108.3°	109.7°
C7	N8	H2	106.6°	120.5°
N8	C8A	N1	116.1°	120.6°
N8	C8A	C4A	120.0°	120.3°
C8A	N8	H2	106.6°	120.4°
C7	C6	C9	113.3°	109.8°
C7	C6	N5	108.2°	107.9°
C6	C7	H3	108.3°	109.7°
C6	C7	H4	108.3°	109.7°
C7	C6	H5	108.2°	109.7°
C9	C6	N5	109.6°	109.8°
C6	C9	N10	115.1°	109.5°
C9	C6	H5	107.8°	109.8°
C6	C9	H8	108.1°	109.4°
C6	C9	H9	108.1°	109.5°
C6	N5	C4A	119.9°	118.5°
N5	C6	H5	109.6°	109.8°
C6	N5	H6	106.8°	120.8°
C8A	N1	C2	116.3°	120.0°
N1	C8A	C4A	123.8°	119.1°
C8A	N1	H1	121.8°	120.1°
N1	C2	NA2	121.3°	119.3°
N1	C2	N3	124.6°	121.4°
C2	N1	H1	121.9°	119.9°
C8A	C4A	N5	121.6°	120.3°
C8A	C4A	C06	119.5°	119.1°
C9	N10	CBG	117.1°	120.0°
C9	N10	C15	122.9°	120.0°
N10	C9	H8	108.1°	109.5°
N10	C9	H9	108.1°	109.5°
NA2	C2	N3	114.1°	119.2°
C2	NA2	H22	120.0°	120.0°
C2	NA2	H23	120.0°	120.0°
C2	N3	C06	120.2°	121.0°
N5	C4A	C06	118.9°	120.7°
C4A	N5	H6	106.8°	120.7°
C4A	C06	N3	115.6°	119.4°
C4A	C06	O4	127.0°	120.3°
CBG	N10	C15	120.0°	120.0°
N10	CBG	H24	109.5°	109.5°
N10	CBG	H25	109.5°	109.5°
N10	CBG	H26	109.5°	109.5°
N10	C15	C16	116.3°	119.9°
N10	C15	C14	128.1°	119.9°
N3	C06	O4	117.5°	120.3°
C16	C15	C14	115.6°	120.2°
C15	C16	C17	123.0°	120.0°
C15	C16	H13	118.5°	120.0°
C15	C14	C13	120.7°	120.1°
C15	C14	H10	119.6°	119.9°
C16	C17	C12	122.7°	119.9°
C16	C17	H12	118.7°	120.0°
C17	C16	H13	118.5°	120.0°
C17	C12	C13	114.6°	119.9°
C17	C12	C	124.2°	120.0°
C12	C17	H12	118.6°	120.1°
C14	C13	C12	123.3°	120.0°
C13	C14	H10	119.6°	120.0°
C14	C13	H11	118.4°	120.0°
C13	C12	C	121.1°	120.1°
C12	C13	H11	118.3°	120.0°
C12	C	O	115.8°	120.0°
C12	C	N	121.2°	120.0°
O	C	N	123.0°	120.0°
C	N	CA	125.4°	120.0°
C	N	H14	117.3°	120.0°
N	CA	CB	114.9°	109.5°
N	CA	CT	105.5°	109.5°
CA	N	H14	117.3°	120.0°
N	CA	H15	109.2°	109.5°
CB	CA	CT	111.3°	109.4°
CA	CB	CG	116.3°	109.5°
CB	CA	H15	107.7°	109.5°
CA	CB	H17	107.7°	109.5°
CA	CB	H18	107.7°	109.5°
CA	CT	O1	115.0°	120.0°
CA	CT	O2	117.7°	120.0°
CT	CA	H15	108.1°	109.5°
CB	CG	CD	115.3°	109.5°
CG	CB	H17	107.7°	109.5°
CG	CB	H18	107.7°	109.4°
CB	CG	H19	108.0°	109.4°
CB	CG	H20	108.0°	109.4°
O1	CT	O2	127.2°	120.0°
CT	O2	H16	109.5°	117.0°
CG	CD	OE2	118.6°	120.0°
CG	CD	OE1	118.5°	120.0°
CD	CG	H19	108.0°	109.5°
CD	CG	H20	108.0°	109.5°
OE2	CD	OE1	122.9°	120.0°
CD	OE1	H21	109.5°	117.1°
H3	C7	H4	109.4°	109.8°
H8	C9	H9	109.4°	109.4°
H17	CB	H18	109.5°	109.5°
H19	CG	H20	109.5°	109.5°
H22	NA2	H23	120.0°	120.0°
H24	CBG	H25	109.5°	109.5°
H24	CBG	H26	109.5°	109.4°
H25	CBG	H26	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	N8	C8A	H2	121.6°	180.0°
N8	C7	C6	H3	120.7°	119.6°
N8	C7	C6	H4	120.7°	119.7°
N8	C7	C6	C9	162.9°	64.0°
N8	C7	C6	N5	41.1°	55.7°
C7	N8	C8A	N1	179.0°	162.9°
C7	N8	C8A	C4A	1.2°	17.3°
N8	C7	H3	H4	117.9°	120.6°
N8	C7	C6	H5	77.6°	175.3°
C8A	N8	C7	C6	23.0°	45.3°
N8	C8A	N1	C4A	179.8°	179.8°
N8	C8A	N1	C2	179.7°	179.6°
N8	C8A	C4A	N5	0.1°	0.5°
N8	C8A	C4A	C06	179.8°	179.6°
C8A	N8	C7	H3	97.6°	164.9°
C8A	N8	C7	H4	143.7°	74.4°
N8	C8A	N1	H1	0.3°	0.4°
C7	C6	C9	N5	121.0°	118.5°
C7	C6	C9	H5	119.8°	120.7°
C7	C6	N5	H5	117.8°	119.6°
C7	C6	C9	N10	130.9°	175.0°
C7	C6	N5	C4A	42.8°	43.8°
C6	C7	H3	H4	117.9°	120.7°
C7	C6	N5	H6	78.7°	136.1°
C7	C6	C9	H8	10.1°	55.0°
C7	C6	C9	H9	108.3°	65.0°
C6	C7	N8	H2	98.6°	134.7°
C9	C6	N5	H5	118.2°	120.8°
C6	C9	N10	H8	120.8°	120.0°
C6	C9	N10	H9	120.8°	120.0°
C9	C6	N5	C4A	166.8°	75.9°
C6	C9	N10	CBG	101.9°	90.0°
C6	C9	N10	C15	78.4°	90.0°
C9	C6	C7	H3	42.2°	55.6°
C9	C6	C7	H4	76.4°	176.3°
C9	C6	N5	H6	45.3°	104.2°
C6	C9	H8	H9	117.5°	119.9°
C6	N5	C4A	C8A	23.8°	16.1°
N5	C6	C9	N10	9.9°	56.5°
C6	N5	C4A	H6	121.5°	179.9°
C6	N5	C4A	C06	156.1°	164.0°
N5	C6	C7	H3	79.5°	175.2°
N5	C6	C7	H4	161.8°	64.0°
N5	C6	C9	H8	110.9°	63.5°
N5	C6	C9	H9	130.7°	176.5°
C8A	N1	C2	H1	180.0°	179.9°
C8A	N1	C2	NA2	179.9°	179.9°
C8A	N1	C2	N3	0.2°	0.1°
N1	C8A	C4A	N5	179.9°	179.7°
N1	C8A	C4A	C06	0.0°	0.3°
N1	C8A	N8	H2	59.4°	17.1°
C2	N1	C8A	C4A	0.1°	0.2°
N1	C2	NA2	N3	179.9°	180.0°
N1	C2	N3	C06	0.3°	0.0°
N1	C2	NA2	H22	179.8°	180.0°
N1	C2	NA2	H23	0.2°	0.0°
C8A	C4A	N5	C06	179.9°	179.9°
C8A	C4A	C06	N3	0.0°	0.1°
C8A	C4A	C06	O4	179.9°	179.9°
C8A	C4A	N5	H6	97.7°	163.8°
C4A	C8A	N1	H1	179.9°	179.8°
C4A	C8A	N8	H2	120.4°	162.7°
C9	N10	CBG	C15	179.7°	180.0°
C9	N10	C15	C16	4.5°	180.0°
C9	N10	C15	C14	175.3°	0.3°
N10	C9	C6	H5	109.4°	64.3°
N10	C9	H8	H9	117.5°	120.0°
C9	N10	CBG	H24	180.0°	90.0°
C9	N10	CBG	H25	60.0°	150.0°
C9	N10	CBG	H26	60.0°	30.0°
NA2	C2	N3	C06	179.9°	180.0°
C2	NA2	H22	H23	180.0°	180.0°
NA2	C2	N1	H1	0.1°	0.0°
C2	N3	C06	C4A	0.2°	0.0°
C2	N3	C06	O4	179.7°	180.0°
N3	C2	NA2	H22	0.0°	0.0°
N3	C2	NA2	H23	180.0°	180.0°
N3	C2	N1	H1	179.7°	180.0°
N5	C4A	C06	N3	179.9°	179.8°
N5	C4A	C06	O4	0.0°	0.2°
C4A	N5	C6	H5	75.1°	163.4°
C4A	C06	N3	O4	179.9°	180.0°
C06	C4A	N5	H6	82.4°	16.1°
CBG	N10	C15	C16	175.9°	0.0°
CBG	N10	C15	C14	4.4°	179.7°
CBG	N10	C9	H8	137.3°	150.0°
CBG	N10	C9	H9	18.9°	30.0°
N10	CBG	H24	H25	120.0°	120.0°
N10	CBG	H24	H26	120.0°	120.0°
N10	CBG	H25	H26	120.0°	120.0°
N10	C15	C16	C14	179.8°	179.7°
N10	C15	C16	C17	179.8°	179.7°
N10	C15	C14	C13	179.8°	180.0°
C15	N10	C9	H8	42.4°	30.0°
C15	N10	C9	H9	160.7°	150.0°
N10	C15	C14	H10	0.1°	0.0°
N10	C15	C16	H13	0.2°	0.0°
C15	N10	CBG	H24	0.3°	90.0°
C15	N10	CBG	H25	119.7°	30.0°
C15	N10	CBG	H26	120.3°	150.0°
C15	C16	C17	H13	180.0°	179.7°
C15	C16	C17	C12	0.4°	0.5°
C16	C15	C14	C13	0.1°	0.3°
C16	C15	C14	H10	179.9°	179.7°
C15	C16	C17	H12	179.6°	179.7°
C14	C15	C16	C17	0.0°	0.6°
C15	C14	C13	H10	180.0°	180.0°
C15	C14	C13	C12	0.2°	0.0°
C15	C14	C13	H11	179.8°	180.0°
C14	C15	C16	H13	180.0°	179.7°
C16	C17	C12	H12	180.0°	179.8°
C16	C17	C12	C13	0.7°	0.2°
C16	C17	C12	C	179.5°	179.7°
C17	C12	C13	C14	0.6°	0.0°
C17	C12	C13	C	178.9°	180.0°
C17	C12	C	O	72.1°	180.0°
C17	C12	C	N	106.9°	0.0°
C17	C12	C13	H11	179.4°	180.0°
C12	C17	C16	H13	179.6°	179.7°
C14	C13	C12	H11	180.0°	180.0°
C14	C13	C12	C	179.5°	180.0°
C13	C12	C	O	109.0°	0.1°
C13	C12	C	N	71.9°	180.0°
C12	C13	C14	H10	179.8°	180.0°
C13	C12	C17	H12	179.3°	180.0°
C12	C	O	N	179.0°	180.0°
C12	C	N	CA	178.4°	180.0°
C	C12	C13	H11	0.5°	0.0°
C	C12	C17	H12	0.4°	0.0°
C12	C	N	H14	1.6°	0.0°
O	C	N	CA	2.7°	0.0°
O	C	N	H14	177.3°	179.9°
C	N	CA	H14	180.0°	179.9°
C	N	CA	CB	158.2°	155.0°
C	N	CA	CT	78.8°	85.0°
C	N	CA	H15	37.1°	35.0°
N	CA	CB	CT	119.8°	120.0°
N	CA	CB	H15	121.9°	120.1°
N	CA	CT	H15	116.7°	120.1°
N	CA	CB	CG	92.1°	65.0°
N	CA	CT	O1	4.4°	0.1°
N	CA	CT	O2	174.8°	180.0°
N	CA	CB	H17	146.9°	55.0°
N	CA	CB	H18	28.9°	175.0°
CB	CA	CT	H15	118.0°	120.0°
CA	CB	CG	H17	121.0°	120.0°
CA	CB	CG	H18	121.0°	120.0°
CB	CA	CT	O1	120.9°	120.0°
CB	CA	CT	O2	60.0°	60.0°
CA	CB	CG	CD	105.1°	180.0°
CB	CA	N	H14	21.8°	25.0°
CA	CB	H17	H18	116.9°	120.0°
CA	CB	CG	H19	134.0°	60.0°
CA	CB	CG	H20	15.7°	60.0°
CT	CA	CB	CG	27.7°	175.0°
CA	CT	O1	O2	179.0°	179.9°
CT	CA	N	H14	101.2°	94.9°
CA	CT	O2	H16	179.0°	179.9°
CT	CA	CB	H17	93.3°	65.0°
CT	CA	CB	H18	148.7°	55.0°
CB	CG	CD	H19	120.8°	120.0°
CB	CG	CD	H20	120.8°	120.0°
CB	CG	CD	OE2	6.3°	0.0°
CB	CG	CD	OE1	174.2°	180.0°
CG	CB	CA	H15	146.0°	55.0°
CG	CB	H17	H18	116.9°	120.0°
CB	CG	H19	H20	117.3°	119.9°
O1	CT	CA	H15	121.1°	120.0°
O1	CT	O2	H16	0.0°	0.0°
O2	CT	CA	H15	58.1°	60.0°
CG	CD	OE2	OE1	179.5°	180.0°
CD	CG	CB	H17	15.8°	60.0°
CD	CG	CB	H18	133.9°	60.0°
CD	CG	H19	H20	117.4°	120.1°
CG	CD	OE1	H21	179.5°	180.0°
OE2	CD	CG	H19	114.5°	120.0°
OE2	CD	CG	H20	127.2°	120.0°
OE2	CD	OE1	H21	0.0°	0.0°
OE1	CD	CG	H19	65.0°	60.0°
OE1	CD	CG	H20	53.3°	60.0°
H3	C7	C6	H5	161.7°	65.2°
H3	C7	N8	H2	140.8°	15.1°
H4	C7	C6	H5	43.1°	55.6°
H4	C7	N8	H2	22.1°	105.6°
H5	C6	N5	H6	163.5°	16.6°
H5	C6	C9	H8	129.8°	175.7°
H5	C6	C9	H9	11.5°	55.8°
H10	C14	C13	H11	0.2°	0.0°
H12	C17	C16	H13	0.4°	0.0°
H14	N	CA	H15	142.9°	145.1°
H15	CA	CB	H17	25.0°	175.0°
H15	CA	CB	H18	93.0°	64.9°
H17	CB	CG	H19	105.0°	180.0°
H17	CB	CG	H20	136.7°	60.0°
H18	CB	CG	H19	13.0°	60.0°
H18	CB	CG	H20	105.3°	180.0°
H24	CBG	H25	H26	120.0°	119.9°

Release date:	2019-01-30
Definition date:	2018-12-06
Last modified:	2019-01-25
Release status:	REL
Processing site:	EBI
Derived from:	6F6Z