6JX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
N	C1	sing	1.38Å	1.33Å
C1	N1	sing	1.37Å	1.32Å	Aromatic
C1	N5	doub	1.31Å	1.35Å	Aromatic
N1	C2	sing	1.38Å	1.40Å	Aromatic
N5	C13	sing	1.36Å	1.38Å	Aromatic
C2	C13	doub	1.41Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.38Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C9	C8	doub	1.31Å	1.26Å
C12	C11	doub	1.39Å	1.39Å	Aromatic
C4	C11	sing	1.42Å	1.41Å	Aromatic
C4	N2	sing	1.36Å	1.40Å
C11	C10	sing	1.47Å	1.47Å
C8	C7	sing	1.51Å	1.47Å
N2	C5	doub	1.31Å	1.31Å
C7	O1	sing	1.45Å	1.45Å
C10	O2	doub	1.22Å	1.23Å
C10	N4	sing	1.35Å	1.37Å
O1	C6	sing	1.35Å	1.35Å
C5	N4	sing	1.37Å	1.36Å
C5	N3	sing	1.38Å	1.38Å
C6	N3	sing	1.35Å	1.37Å
C6	O	doub	1.21Å	1.21Å
C3	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å
N3	H5	sing	0.97Å	1.00Å
C8	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å
C9	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	123.5°	120.0°
C	N	H9	105.9°	120.0°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.5°
N	C	H12	109.5°	109.5°
N	C1	N1	124.0°	125.0°
N	C1	N5	122.3°	125.0°
C1	N	H9	105.8°	120.0°
N1	C1	N5	113.7°	110.0°
C1	N1	C2	104.3°	107.3°
C1	N1	H4	127.9°	126.4°
C1	N5	C13	106.7°	109.6°
N1	C2	C13	109.8°	106.1°
N1	C2	C3	130.6°	133.3°
C2	N1	H4	127.9°	126.3°
N5	C13	C2	105.6°	107.0°
N5	C13	C12	133.4°	133.0°
C13	C2	C3	119.6°	120.6°
C2	C13	C12	120.9°	120.0°
C2	C3	C4	119.7°	119.7°
C2	C3	H1	120.2°	120.1°
C13	C12	C11	120.1°	119.5°
C13	C12	H7	119.9°	120.3°
C3	C4	C11	119.8°	119.7°
C3	C4	N2	118.5°	121.2°
C4	C3	H1	120.2°	120.2°
C9	C8	C7	128.1°	120.0°
C9	C8	H6	115.9°	120.0°
C8	C9	H14	120.0°	120.0°
C8	C9	H15	120.0°	120.0°
C12	C11	C4	119.8°	120.4°
C12	C11	C10	121.5°	121.5°
C11	C12	H7	120.0°	120.3°
C11	C4	N2	121.7°	119.0°
C4	C11	C10	118.7°	118.0°
C4	N2	C5	117.6°	121.5°
C11	C10	O2	124.0°	121.2°
C11	C10	N4	114.7°	117.6°
C8	C7	O1	109.4°	109.5°
C8	C7	H2	109.5°	109.5°
C8	C7	H3	109.5°	109.5°
C7	C8	H6	115.9°	120.0°
N2	C5	N4	123.5°	123.2°
N2	C5	N3	118.1°	118.4°
C7	O1	C6	115.6°	117.0°
O1	C7	H2	109.5°	109.5°
O1	C7	H3	109.5°	109.5°
O2	C10	N4	121.3°	121.2°
C10	N4	C5	123.8°	120.6°
C10	N4	H13	118.1°	119.7°
O1	C6	N3	110.2°	120.0°
O1	C6	O	124.5°	120.1°
N4	C5	N3	118.3°	118.4°
C5	N4	H13	118.1°	119.7°
C5	N3	C6	123.0°	120.0°
C5	N3	H5	118.4°	120.0°
N3	C6	O	125.3°	119.9°
C6	N3	H5	118.5°	120.0°
H2	C7	H3	109.5°	109.4°
H10	C	H11	109.5°	109.4°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.4°
H14	C9	H15	120.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	H9	121.9°	179.9°
C	N	C1	N1	0.2°	0.1°
C	N	C1	N5	179.1°	179.6°
N	C	H10	H11	120.0°	120.0°
N	C	H10	H12	120.0°	120.1°
N	C	H11	H12	120.0°	120.1°
N	C1	N1	N5	178.9°	179.8°
N	C1	N1	C2	178.5°	179.7°
N	C1	N5	C13	178.0°	179.8°
N	C1	N1	H4	1.5°	0.2°
C1	N	C	H10	180.0°	60.1°
C1	N	C	H11	60.0°	180.0°
C1	N	C	H12	60.0°	60.0°
C1	N1	C2	H4	180.0°	180.0°
N1	C1	N5	C13	0.9°	0.0°
C1	N1	C2	C13	0.3°	0.0°
C1	N1	C2	C3	177.6°	180.0°
N1	C1	N	H9	122.2°	180.0°
N5	C1	N1	C2	0.4°	0.0°
C1	N5	C13	C2	1.0°	0.0°
C1	N5	C13	C12	176.0°	179.9°
N5	C1	N1	H4	179.6°	180.0°
N5	C1	N	H9	59.0°	0.3°
N1	C2	C13	N5	0.8°	0.0°
N1	C2	C13	C3	177.7°	180.0°
N1	C2	C13	C12	176.7°	179.9°
N1	C2	C3	C4	175.8°	180.0°
N1	C2	C3	H1	4.2°	0.0°
N5	C13	C2	C12	177.5°	180.0°
N5	C13	C2	C3	178.5°	180.0°
N5	C13	C12	C11	176.3°	180.0°
N5	C13	C12	H7	3.7°	0.0°
C13	C2	C3	C4	1.3°	0.0°
C2	C13	C12	C11	0.4°	0.0°
C13	C2	C3	H1	178.7°	179.9°
C13	C2	N1	H4	179.7°	180.0°
C2	C13	C12	H7	179.6°	180.0°
C3	C2	C13	C12	1.0°	0.0°
C2	C3	C4	H1	180.0°	180.0°
C2	C3	C4	C11	0.2°	0.1°
C2	C3	C4	N2	179.0°	180.0°
C3	C2	N1	H4	2.4°	0.0°
C13	C12	C11	H7	180.0°	180.0°
C13	C12	C11	C4	1.6°	0.0°
C13	C12	C11	C10	177.6°	179.9°
C3	C4	C11	C12	1.3°	0.1°
C3	C4	C11	N2	179.1°	179.9°
C3	C4	C11	C10	177.9°	180.0°
C3	C4	N2	C5	178.2°	180.0°
C9	C8	C7	H6	180.0°	179.8°
C9	C8	C7	O1	76.8°	134.9°
C9	C8	C7	H2	43.2°	105.0°
C9	C8	C7	H3	163.2°	14.9°
C8	C9	H14	H15	180.0°	179.9°
C12	C11	C4	C10	179.2°	179.9°
C12	C11	C4	N2	179.6°	180.0°
C12	C11	C10	O2	1.8°	0.1°
C12	C11	C10	N4	179.8°	180.0°
C11	C4	N2	C5	1.0°	0.1°
C4	C11	C10	O2	177.4°	179.9°
C4	C11	C10	N4	0.7°	0.1°
C11	C4	C3	H1	179.8°	179.9°
C4	C11	C12	H7	178.5°	180.0°
N2	C4	C11	C10	1.2°	0.1°
C4	N2	C5	N4	0.2°	0.1°
C4	N2	C5	N3	178.1°	180.0°
N2	C4	C3	H1	1.0°	0.0°
C11	C10	O2	N4	177.9°	179.8°
C11	C10	N4	C5	0.0°	0.1°
C10	C11	C12	H7	2.4°	0.1°
C11	C10	N4	H13	179.9°	179.9°
C8	C7	O1	H2	120.0°	120.0°
C8	C7	O1	H3	120.0°	120.0°
C8	C7	O1	C6	163.8°	180.0°
C8	C7	H2	H3	120.0°	120.0°
C7	C8	C9	H14	180.0°	180.0°
C7	C8	C9	H15	0.0°	0.1°
N2	C5	N4	C10	0.3°	0.1°
N2	C5	N4	N3	178.3°	179.9°
N2	C5	N3	C6	54.2°	0.1°
N2	C5	N3	H5	125.8°	179.9°
N2	C5	N4	H13	179.7°	179.9°
C7	O1	C6	N3	178.8°	180.0°
C7	O1	C6	O	2.5°	0.1°
O1	C7	H2	H3	120.0°	120.0°
O1	C7	C8	H6	103.2°	44.9°
O2	C10	N4	C5	178.2°	179.9°
O2	C10	N4	H13	1.8°	0.1°
C10	N4	C5	H13	180.0°	180.0°
C10	N4	C5	N3	178.6°	180.0°
O1	C6	N3	C5	2.2°	180.0°
O1	C6	N3	O	178.7°	180.0°
C6	O1	C7	H2	43.8°	60.0°
C6	O1	C7	H3	76.2°	60.0°
O1	C6	N3	H5	177.8°	0.0°
N4	C5	N3	C6	127.4°	180.0°
N4	C5	N3	H5	52.6°	0.1°
C5	N3	C6	H5	180.0°	180.0°
C5	N3	C6	O	176.5°	0.0°
N3	C5	N4	H13	1.4°	0.1°
O	C6	N3	H5	3.5°	180.0°
H2	C7	C8	H6	136.8°	75.1°
H3	C7	C8	H6	16.8°	165.0°
H6	C8	C9	H14	0.0°	0.1°
H6	C8	C9	H15	180.0°	180.0°
H9	N	C	H10	58.1°	120.0°
H9	N	C	H11	62.0°	0.1°
H9	N	C	H12	178.1°	120.0°
H10	C	H11	H12	120.0°	119.9°

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