6JY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C12	C7	doub	1.40Å	1.40Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.48Å	1.52Å
O2	C6	doub	1.22Å	1.24Å
C6	N3	sing	1.35Å	1.35Å
N3	C4	sing	1.47Å	1.46Å
C4	C3	sing	1.53Å	1.53Å
C4	C5	sing	1.51Å	1.52Å
N1	C	doub	1.30Å	1.33Å
O	C5	doub	1.21Å	1.35Å
C3	C2	sing	1.53Å	1.53Å
C1	N2	sing	1.47Å	1.46Å
C1	C2	sing	1.53Å	1.51Å
C5	O1	sing	1.34Å	1.23Å
C	N2	sing	1.37Å	1.34Å
C	N	sing	1.37Å	1.31Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
C12	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N3	H8	sing	0.97Å	1.00Å
C4	H9	sing	1.09Å	1.10Å
O1	H10	sing	0.97Å	0.95Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
N2	H17	sing	0.97Å	1.00Å
N1	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	120.2°	120.1°
C11	C10	C9	119.9°	120.3°
C10	C11	H4	119.9°	119.9°
C11	C10	H5	120.1°	119.9°
C11	C12	C7	120.3°	119.9°
C11	C12	H3	119.9°	120.1°
C12	C11	H4	119.9°	120.0°
C10	C9	C8	120.6°	120.2°
C9	C10	H5	120.1°	119.9°
C10	C9	H6	119.7°	119.9°
C12	C7	C8	118.7°	119.7°
C12	C7	C6	118.9°	120.2°
C7	C12	H3	119.9°	120.1°
C9	C8	C7	120.3°	119.8°
C8	C9	H6	119.7°	119.9°
C9	C8	H7	119.9°	120.1°
C8	C7	C6	122.3°	120.1°
C7	C8	H7	119.9°	120.1°
C7	C6	O2	120.2°	120.0°
C7	C6	N3	117.9°	120.0°
O2	C6	N3	121.6°	120.0°
C6	N3	C4	121.1°	120.0°
C6	N3	H8	119.5°	120.1°
N3	C4	C3	112.3°	109.5°
N3	C4	C5	109.3°	109.5°
C4	N3	H8	119.4°	119.9°
N3	C4	H9	108.8°	109.5°
C3	C4	C5	110.2°	109.5°
C4	C3	C2	114.3°	109.4°
C3	C4	H9	108.0°	109.5°
C4	C3	H11	108.2°	109.5°
C4	C3	H12	108.2°	109.5°
C4	C5	O	112.8°	120.0°
C4	C5	O1	120.3°	120.0°
C5	C4	H9	108.1°	109.4°
N1	C	N2	119.4°	120.0°
N1	C	N	121.5°	120.0°
C	N1	H18	112.0°	119.9°
O	C5	O1	126.8°	120.0°
C3	C2	C1	111.3°	109.4°
C2	C3	H11	108.2°	109.5°
C2	C3	H12	108.2°	109.5°
C3	C2	H13	109.0°	109.5°
C3	C2	H14	109.0°	109.5°
N2	C1	C2	110.4°	109.5°
C1	N2	C	126.9°	120.0°
N2	C1	H15	109.2°	109.5°
N2	C1	H16	109.2°	109.5°
C1	N2	H17	116.5°	119.9°
C1	C2	H13	109.0°	109.5°
C1	C2	H14	109.0°	109.5°
C2	C1	H15	109.3°	109.5°
C2	C1	H16	109.2°	109.5°
C5	O1	H10	109.5°	117.0°
N2	C	N	119.1°	120.0°
C	N2	H17	116.5°	120.1°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
H1	N	H2	120.0°	120.0°
H11	C3	H12	109.5°	109.5°
H13	C2	H14	109.5°	109.5°
H15	C1	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H4	180.0°	180.0°
C11	C10	C9	H5	180.0°	180.0°
C10	C11	C12	C7	0.9°	0.0°
C11	C10	C9	C8	1.4°	0.0°
C10	C11	C12	H3	179.2°	180.0°
C11	C10	C9	H6	178.6°	180.0°
C12	C11	C10	C9	1.3°	0.0°
C11	C12	C7	H3	180.0°	180.0°
C11	C12	C7	C8	0.4°	0.0°
C11	C12	C7	C6	179.9°	179.7°
C12	C11	C10	H5	178.7°	180.0°
C10	C9	C8	H6	180.0°	180.0°
C10	C9	C8	C7	0.9°	0.0°
C9	C10	C11	H4	178.7°	180.0°
C10	C9	C8	H7	179.1°	179.7°
C12	C7	C8	C9	0.4°	0.0°
C12	C7	C8	C6	179.5°	179.7°
C12	C7	C6	O2	14.5°	179.7°
C12	C7	C6	N3	160.6°	0.3°
C7	C12	C11	H4	179.2°	180.0°
C12	C7	C8	H7	179.6°	179.7°
C9	C8	C7	H7	180.0°	179.8°
C9	C8	C7	C6	179.9°	179.8°
C8	C9	C10	H5	178.7°	180.0°
C8	C7	C6	O2	166.0°	0.0°
C8	C7	C6	N3	18.9°	180.0°
C8	C7	C12	H3	179.6°	180.0°
C7	C8	C9	H6	179.1°	180.0°
C7	C6	O2	N3	174.9°	180.0°
C7	C6	N3	C4	172.5°	180.0°
C6	C7	C12	H3	0.1°	0.3°
C6	C7	C8	H7	0.1°	0.0°
C7	C6	N3	H8	7.5°	0.0°
O2	C6	N3	C4	2.5°	0.0°
O2	C6	N3	H8	177.5°	180.0°
C6	N3	C4	H8	180.0°	179.9°
C6	N3	C4	C3	110.9°	155.0°
C6	N3	C4	C5	126.5°	85.0°
C6	N3	C4	H9	8.7°	34.9°
N3	C4	C3	C5	122.1°	120.0°
N3	C4	C3	H9	120.0°	120.1°
N3	C4	C5	H9	118.3°	120.0°
N3	C4	C5	O	111.3°	0.1°
N3	C4	C3	C2	164.8°	65.0°
N3	C4	C5	O1	67.8°	180.0°
N3	C4	C3	H11	44.1°	55.0°
N3	C4	C3	H12	74.5°	175.0°
C3	C4	C5	H9	117.8°	120.0°
C3	C4	C5	O	124.8°	120.0°
C4	C3	C2	H11	120.7°	120.0°
C4	C3	C2	H12	120.7°	120.0°
C4	C3	C2	C1	73.4°	180.0°
C3	C4	C5	O1	56.1°	60.0°
C3	C4	N3	H8	69.2°	24.9°
C4	C3	H11	H12	117.8°	120.0°
C4	C3	C2	H13	166.3°	60.0°
C4	C3	C2	H14	46.9°	60.0°
C4	C5	O	O1	179.1°	179.9°
C5	C4	C3	C2	73.0°	175.0°
C5	C4	N3	H8	53.5°	95.1°
C4	C5	O1	H10	179.0°	180.0°
C5	C4	C3	H11	166.3°	65.0°
C5	C4	C3	H12	47.7°	55.0°
N1	C	N2	C1	1.8°	180.0°
N1	C	N2	N	180.0°	180.0°
N1	C	N	H1	179.9°	180.0°
N1	C	N	H2	0.0°	0.2°
N1	C	N2	H17	178.1°	0.0°
O	C5	C4	H9	7.0°	120.0°
O	C5	O1	H10	0.0°	0.1°
C3	C2	C1	N2	179.8°	180.0°
C3	C2	C1	H13	120.3°	120.0°
C3	C2	C1	H14	120.3°	119.9°
C2	C3	C4	H9	44.8°	55.0°
C2	C3	H11	H12	117.8°	120.0°
C3	C2	H13	H14	119.1°	120.0°
C3	C2	C1	H15	59.7°	60.0°
C3	C2	C1	H16	60.0°	60.0°
N2	C1	C2	H15	120.1°	120.0°
N2	C1	C2	H16	120.1°	120.0°
C1	N2	C	H17	180.0°	179.9°
C1	N2	C	N	178.1°	0.0°
N2	C1	C2	H13	59.6°	60.0°
N2	C1	C2	H14	59.9°	60.0°
N2	C1	H15	H16	119.5°	120.0°
C2	C1	N2	C	162.6°	180.0°
C1	C2	C3	H11	47.3°	60.0°
C1	C2	C3	H12	165.9°	60.0°
C1	C2	H13	H14	119.2°	120.0°
C2	C1	H15	H16	119.6°	120.0°
C2	C1	N2	H17	17.5°	0.1°
O1	C5	C4	H9	173.9°	60.0°
N2	C	N	H1	0.0°	0.0°
N2	C	N	H2	180.0°	179.7°
C	N2	C1	H15	42.4°	60.0°
C	N2	C1	H16	77.3°	60.0°
N2	C	N1	H18	180.0°	180.0°
C	N	H1	H2	180.0°	179.7°
N	C	N2	H17	1.9°	179.9°
N	C	N1	H18	0.0°	0.1°
H3	C12	C11	H4	0.8°	0.0°
H4	C11	C10	H5	1.3°	0.0°
H5	C10	C9	H6	1.3°	0.0°
H6	C9	C8	H7	0.9°	0.3°
H8	N3	C4	H9	171.3°	145.0°
H9	C4	C3	H11	75.9°	175.0°
H9	C4	C3	H12	165.5°	64.9°
H11	C3	C2	H13	73.0°	179.9°
H11	C3	C2	H14	167.6°	59.9°
H12	C3	C2	H13	45.6°	60.0°
H12	C3	C2	H14	73.8°	180.0°
H13	C2	C1	H15	60.6°	180.0°
H13	C2	C1	H16	179.7°	60.0°
H14	C2	C1	H15	180.0°	60.0°
H14	C2	C1	H16	60.2°	180.0°
H15	C1	N2	H17	137.6°	120.1°
H16	C1	N2	H17	102.7°	120.0°

Release date:	2017-05-10
Definition date:	2016-04-20
Last modified:	2017-05-05
Release status:	REL
Processing site:	EBI
Derived from:	5JGQ