810

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N3	sing	1.47Å	1.45Å
N3	C7	sing	1.38Å	1.33Å
C7	N2	doub	1.31Å	1.32Å	Aromatic
C7	N4	sing	1.36Å	1.35Å	Aromatic
N2	C6	sing	1.36Å	1.40Å	Aromatic
N4	C9	sing	1.39Å	1.38Å	Aromatic
C6	C9	doub	1.41Å	1.40Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.40Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C4	C11	sing	1.42Å	1.40Å	Aromatic
C4	N1	sing	1.36Å	1.40Å
C	C1	sing	1.53Å	1.48Å
C11	C12	sing	1.47Å	1.47Å
N1	C3	doub	1.31Å	1.32Å
C1	O	sing	1.45Å	1.46Å
C12	O2	doub	1.22Å	1.23Å
C12	N5	sing	1.35Å	1.37Å
O	C2	sing	1.35Å	1.34Å
C3	N5	sing	1.36Å	1.36Å
C3	N	sing	1.38Å	1.37Å
C2	N	sing	1.35Å	1.37Å
C2	O1	doub	1.21Å	1.21Å
C10	H1	sing	1.08Å	1.08Å
N4	H2	sing	0.97Å	1.00Å
N3	H3	sing	0.97Å	1.00Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C5	H8	sing	1.08Å	1.08Å
N5	H9	sing	0.97Å	1.00Å
N	H10	sing	0.97Å	1.00Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N3	C7	123.6°	120.0°
C8	N3	H3	105.8°	120.0°
N3	C8	H4	109.5°	109.4°
N3	C8	H5	109.5°	109.4°
N3	C8	H6	109.5°	109.5°
N3	C7	N2	124.8°	125.0°
N3	C7	N4	122.5°	125.0°
C7	N3	H3	105.9°	120.0°
N2	C7	N4	112.6°	110.0°
C7	N2	C6	105.2°	109.7°
C7	N4	C9	107.4°	107.2°
C7	N4	H2	126.3°	126.4°
N2	C6	C9	109.3°	107.0°
N2	C6	C5	131.0°	132.8°
N4	C9	C6	105.5°	106.0°
N4	C9	C10	133.0°	133.5°
C9	N4	H2	126.3°	126.3°
C9	C6	C5	119.7°	120.2°
C6	C9	C10	121.4°	120.5°
C6	C5	C4	119.4°	119.6°
C6	C5	H8	120.3°	120.2°
C9	C10	C11	119.0°	119.6°
C9	C10	H1	120.5°	120.2°
C5	C4	C11	120.0°	119.8°
C5	C4	N1	118.2°	121.2°
C4	C5	H8	120.3°	120.2°
C10	C11	C4	120.4°	120.3°
C10	C11	C12	120.7°	121.6°
C11	C10	H1	120.5°	120.2°
C11	C4	N1	121.8°	119.0°
C4	C11	C12	118.8°	118.1°
C4	N1	C3	117.6°	121.5°
C	C1	O	108.0°	109.5°
C	C1	H11	109.8°	109.5°
C	C1	H12	109.8°	109.5°
C1	C	H13	109.5°	109.5°
C1	C	H14	109.5°	109.5°
C1	C	H15	109.5°	109.5°
C11	C12	O2	124.4°	121.2°
C11	C12	N5	114.5°	117.6°
N1	C3	N5	123.7°	123.2°
N1	C3	N	118.3°	118.4°
C1	O	C2	116.2°	117.0°
O	C1	H11	109.8°	109.4°
O	C1	H12	109.8°	109.5°
O2	C12	N5	121.1°	121.2°
C12	N5	C3	123.6°	120.6°
C12	N5	H9	118.2°	119.7°
O	C2	N	109.9°	120.0°
O	C2	O1	124.5°	120.0°
N5	C3	N	118.0°	118.4°
C3	N5	H9	118.2°	119.7°
C3	N	C2	126.5°	120.0°
C3	N	H10	116.7°	120.0°
N	C2	O1	125.7°	120.0°
C2	N	H10	116.8°	120.0°
H4	C8	H5	109.5°	109.5°
H4	C8	H6	109.4°	109.5°
H5	C8	H6	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H13	C	H14	109.5°	109.5°
H13	C	H15	109.5°	109.4°
H14	C	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N3	C7	H3	121.9°	179.9°
C8	N3	C7	N2	1.7°	179.9°
C8	N3	C7	N4	179.2°	0.1°
N3	C8	H4	H5	120.0°	119.9°
N3	C8	H4	H6	120.0°	120.0°
N3	C8	H5	H6	120.0°	120.0°
N3	C7	N2	N4	177.8°	180.0°
N3	C7	N2	C6	176.9°	180.0°
N3	C7	N4	C9	176.8°	180.0°
N3	C7	N4	H2	3.2°	0.0°
C7	N3	C8	H4	180.0°	180.0°
C7	N3	C8	H5	60.0°	60.1°
C7	N3	C8	H6	60.0°	60.0°
N2	C7	N4	C9	1.0°	0.0°
C7	N2	C6	C9	0.4°	0.0°
C7	N2	C6	C5	177.7°	180.0°
N2	C7	N4	H2	179.0°	180.0°
N2	C7	N3	H3	123.6°	0.0°
N4	C7	N2	C6	0.9°	0.0°
C7	N4	C9	H2	180.0°	180.0°
C7	N4	C9	C6	0.7°	0.0°
C7	N4	C9	C10	176.2°	180.0°
N4	C7	N3	H3	58.8°	180.0°
N2	C6	C9	N4	0.2°	0.0°
N2	C6	C9	C5	178.3°	180.0°
N2	C6	C9	C10	177.1°	180.0°
N2	C6	C5	C4	176.9°	180.0°
N2	C6	C5	H8	3.1°	0.0°
N4	C9	C6	C10	177.3°	179.9°
N4	C9	C6	C5	178.5°	179.9°
N4	C9	C10	C11	176.7°	179.9°
N4	C9	C10	H1	3.3°	0.1°
C9	C6	C5	C4	1.0°	0.0°
C6	C9	C10	C11	0.2°	0.0°
C6	C9	C10	H1	179.8°	180.0°
C6	C9	N4	H2	179.3°	180.0°
C9	C6	C5	H8	179.0°	180.0°
C5	C6	C9	C10	1.2°	0.0°
C6	C5	C4	H8	180.0°	180.0°
C6	C5	C4	C11	0.2°	0.0°
C6	C5	C4	N1	179.9°	180.0°
C9	C10	C11	H1	180.0°	180.0°
C9	C10	C11	C4	1.0°	0.0°
C9	C10	C11	C12	178.5°	180.0°
C10	C9	N4	H2	3.8°	0.1°
C5	C4	C11	C10	1.2°	0.0°
C5	C4	C11	N1	179.7°	180.0°
C5	C4	C11	C12	178.3°	180.0°
C5	C4	N1	C3	179.7°	180.0°
C10	C11	C4	C12	179.5°	180.0°
C10	C11	C4	N1	179.1°	180.0°
C10	C11	C12	O2	3.1°	0.1°
C10	C11	C12	N5	178.9°	179.7°
C11	C4	N1	C3	0.0°	0.0°
C4	C11	C12	O2	176.4°	180.0°
C4	C11	C12	N5	1.6°	0.3°
C4	C11	C10	H1	179.0°	180.0°
C11	C4	C5	H8	179.8°	180.0°
N1	C4	C11	C12	1.4°	0.0°
C4	N1	C3	N5	1.3°	0.4°
C4	N1	C3	N	177.4°	180.0°
N1	C4	C5	H8	0.1°	0.0°
C	C1	O	H11	119.8°	120.0°
C	C1	O	H12	119.8°	120.1°
C	C1	O	C2	155.4°	180.0°
C	C1	H11	H12	120.7°	120.0°
C1	C	H13	H14	120.0°	120.0°
C1	C	H13	H15	120.0°	120.0°
C1	C	H14	H15	120.0°	120.0°
C11	C12	O2	N5	177.8°	179.7°
C11	C12	N5	C3	0.4°	0.7°
C12	C11	C10	H1	1.5°	0.1°
C11	C12	N5	H9	179.6°	179.7°
N1	C3	N5	C12	1.1°	0.8°
N1	C3	N5	N	178.7°	179.6°
N1	C3	N	C2	47.1°	0.0°
N1	C3	N5	H9	178.9°	179.7°
N1	C3	N	H10	132.8°	180.0°
C1	O	C2	N	176.4°	180.0°
C1	O	C2	O1	2.6°	0.0°
O	C1	H11	H12	120.7°	119.9°
O	C1	C	H13	180.0°	60.0°
O	C1	C	H14	60.0°	60.0°
O	C1	C	H15	60.0°	180.0°
O2	C12	N5	C3	177.7°	179.6°
O2	C12	N5	H9	2.4°	0.0°
C12	N5	C3	H9	180.0°	179.6°
C12	N5	C3	N	177.6°	179.6°
O	C2	N	C3	9.8°	180.0°
O	C2	N	O1	179.0°	180.0°
O	C2	N	H10	170.3°	0.0°
C2	O	C1	H11	35.6°	60.0°
C2	O	C1	H12	84.9°	59.9°
N5	C3	N	C2	131.6°	179.6°
N5	C3	N	H10	48.4°	0.4°
C3	N	C2	H10	180.0°	180.0°
C3	N	C2	O1	171.3°	0.0°
N	C3	N5	H9	2.4°	0.1°
O1	C2	N	H10	8.7°	180.0°
H3	N3	C8	H4	58.1°	0.1°
H3	N3	C8	H5	62.0°	120.0°
H3	N3	C8	H6	178.0°	120.0°
H4	C8	H5	H6	119.9°	120.1°
H11	C1	C	H13	60.2°	180.0°
H11	C1	C	H14	59.8°	60.0°
H11	C1	C	H15	179.8°	60.1°
H12	C1	C	H13	60.2°	60.0°
H12	C1	C	H14	179.7°	NaN°
H12	C1	C	H15	59.8°	60.0°
H13	C	H14	H15	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:	5JGM