9XF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.37Å	1.41Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
C5	C6	doub	1.40Å	1.40Å	Aromatic
C2	C1	doub	1.39Å	1.41Å	Aromatic
C6	C1	sing	1.41Å	1.37Å	Aromatic
C6	C7	sing	1.46Å	1.44Å	Aromatic
C1	O1	sing	1.35Å	1.36Å	Aromatic
C7	C8	doub	1.36Å	1.39Å	Aromatic
O1	C8	sing	1.35Å	1.40Å	Aromatic
C8	C9	sing	1.48Å	1.41Å
C9	N1	doub	1.32Å	1.34Å	Aromatic
C9	C12	sing	1.41Å	1.37Å	Aromatic
N6	C14	doub	1.30Å	1.26Å
N1	C10	sing	1.33Å	1.36Å	Aromatic
N7	C12	sing	1.38Å	1.35Å
C12	N2	doub	1.32Å	1.36Å	Aromatic
N4	C14	sing	1.38Å	1.34Å
N4	C13	sing	1.35Å	1.35Å
C14	N5	sing	1.37Å	1.34Å
C10	C13	sing	1.47Å	1.48Å
C10	C11	doub	1.41Å	1.39Å	Aromatic
C13	O2	doub	1.22Å	1.21Å
N2	C11	sing	1.33Å	1.34Å	Aromatic
C11	N3	sing	1.38Å	1.32Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
N3	H4	sing	0.97Å	1.00Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N4	H8	sing	0.97Å	1.00Å
N6	H9	sing	0.97Å	1.00Å
N5	H10	sing	0.97Å	1.00Å
N5	H11	sing	0.97Å	1.00Å
N7	H12	sing	0.97Å	1.00Å
N7	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	120.2°	120.4°
C4	C3	C2	119.9°	120.7°
C4	C3	H2	120.0°	119.6°
C3	C4	H5	119.9°	119.7°
C4	C5	C6	119.4°	119.7°
C5	C4	H5	119.9°	119.8°
C4	C5	H6	120.3°	120.1°
C3	C2	C1	118.5°	119.9°
C3	C2	H1	120.7°	120.1°
C2	C3	H2	120.0°	119.7°
C5	C6	C1	120.6°	120.2°
C5	C6	C7	134.8°	134.2°
C6	C5	H6	120.3°	120.2°
C2	C1	C6	121.4°	119.1°
C2	C1	O1	128.4°	133.3°
C1	C2	H1	120.8°	120.0°
C1	C6	C7	104.6°	105.7°
C6	C1	O1	110.2°	107.6°
C6	C7	C8	110.0°	106.0°
C6	C7	H7	125.0°	127.0°
C1	O1	C8	110.6°	110.9°
C7	C8	O1	104.6°	109.8°
C7	C8	C9	130.3°	125.1°
C8	C7	H7	125.0°	127.0°
O1	C8	C9	125.2°	125.1°
C8	C9	N1	115.9°	120.0°
C8	C9	C12	122.0°	120.0°
N1	C9	C12	122.0°	119.9°
C9	N1	C10	117.9°	120.0°
C9	C12	N7	123.5°	120.0°
C9	C12	N2	120.7°	120.0°
N6	C14	N4	116.8°	120.0°
N6	C14	N5	121.6°	120.0°
C14	N6	H9	112.0°	120.0°
N1	C10	C13	116.1°	120.0°
N1	C10	C11	119.9°	120.0°
N7	C12	N2	115.8°	120.0°
C12	N7	H12	109.5°	120.0°
C12	N7	H13	109.4°	120.0°
C12	N2	C11	117.6°	120.0°
C14	N4	C13	126.1°	120.0°
N4	C14	N5	121.2°	120.0°
C14	N4	H8	116.9°	120.0°
N4	C13	C10	118.0°	120.0°
N4	C13	O2	124.4°	120.0°
C13	N4	H8	116.9°	120.0°
C14	N5	H10	120.0°	120.0°
C14	N5	H11	120.0°	120.1°
C13	C10	C11	123.9°	120.0°
C10	C13	O2	117.3°	120.0°
C10	C11	N2	121.8°	120.1°
C10	C11	N3	121.2°	120.0°
N2	C11	N3	116.8°	120.0°
C11	N3	H3	109.5°	120.0°
C11	N3	H4	109.5°	120.0°
H3	N3	H4	109.5°	120.0°
H10	N5	H11	120.1°	120.0°
H12	N7	H13	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H5	180.0°	179.9°
C4	C3	C2	H2	180.0°	180.0°
C3	C4	C5	C6	1.5°	0.2°
C4	C3	C2	C1	1.0°	0.0°
C4	C3	C2	H1	179.0°	180.0°
C3	C4	C5	H6	178.5°	180.0°
C5	C4	C3	C2	1.2°	0.0°
C4	C5	C6	H6	180.0°	179.7°
C4	C5	C6	C1	0.5°	0.5°
C4	C5	C6	C7	178.5°	180.0°
C5	C4	C3	H2	178.8°	180.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	C6	3.1°	0.3°
C3	C2	C1	O1	179.1°	179.9°
C2	C3	C4	H5	178.8°	180.0°
C5	C6	C1	C2	2.8°	0.6°
C5	C6	C1	C7	179.3°	179.6°
C5	C6	C1	O1	179.0°	179.7°
C5	C6	C7	C8	179.3°	180.0°
C6	C5	C4	H5	178.6°	179.7°
C5	C6	C7	H7	0.7°	0.0°
C2	C1	C6	O1	178.2°	179.7°
C2	C1	C6	C7	176.5°	179.8°
C2	C1	O1	C8	176.7°	179.3°
C1	C2	C3	H2	178.9°	180.0°
C1	C6	C7	C8	1.5°	0.5°
C6	C1	O1	C8	1.3°	0.3°
C6	C1	C2	H1	176.9°	179.7°
C1	C6	C5	H6	179.5°	179.7°
C1	C6	C7	H7	178.5°	179.5°
C7	C6	C1	O1	1.7°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	O1	0.8°	0.7°
C6	C7	C8	C9	179.3°	180.0°
C7	C6	C5	H6	1.5°	0.3°
C1	O1	C8	C7	0.3°	0.6°
C1	O1	C8	C9	178.3°	180.0°
O1	C1	C2	H1	0.9°	0.1°
C7	C8	O1	C9	178.6°	179.3°
C7	C8	C9	N1	4.9°	35.0°
C7	C8	C9	C12	178.5°	145.0°
O1	C8	C9	N1	176.8°	145.8°
O1	C8	C9	C12	0.3°	34.2°
O1	C8	C7	H7	179.3°	179.3°
C8	C9	N1	C12	176.6°	180.0°
C8	C9	N1	C10	177.4°	180.0°
C8	C9	C12	N7	3.0°	0.0°
C8	C9	C12	N2	176.4°	180.0°
C9	C8	C7	H7	0.7°	0.0°
N1	C9	C12	N7	179.3°	180.0°
N1	C9	C12	N2	0.0°	0.0°
C9	N1	C10	C13	179.1°	180.0°
C9	N1	C10	C11	2.7°	0.0°
C12	C9	N1	C10	0.8°	0.0°
C9	C12	N7	N2	179.4°	180.0°
C9	C12	N2	C11	1.2°	0.0°
C9	C12	N7	H12	179.4°	0.0°
C9	C12	N7	H13	60.6°	180.0°
N6	C14	N4	N5	172.6°	179.9°
N6	C14	N4	C13	173.2°	0.0°
N6	C14	N4	H8	6.8°	179.9°
N6	C14	N5	H10	172.2°	179.9°
N6	C14	N5	H11	7.8°	0.1°
N1	C10	C13	N4	12.0°	5.7°
N1	C10	C13	C11	176.3°	180.0°
N1	C10	C13	O2	173.1°	174.3°
N1	C10	C11	N2	4.0°	0.0°
N1	C10	C11	N3	178.8°	180.0°
N7	C12	N2	C11	178.2°	180.0°
C12	N7	H12	H13	120.0°	180.0°
C12	N2	C11	C10	3.2°	0.0°
C12	N2	C11	N3	178.1°	180.0°
N2	C12	N7	H12	0.0°	180.0°
N2	C12	N7	H13	120.0°	0.0°
C14	N4	C13	H8	180.0°	179.9°
C14	N4	C13	C10	161.5°	180.0°
C14	N4	C13	O2	24.0°	0.0°
N4	C14	N6	H9	172.5°	180.0°
N4	C14	N5	H10	0.0°	0.1°
N4	C14	N5	H11	180.0°	180.0°
C13	N4	C14	N5	0.6°	180.0°
N4	C13	C10	O2	174.8°	180.0°
N4	C13	C10	C11	171.7°	174.3°
N5	C14	N4	H8	179.4°	0.1°
N5	C14	N6	H9	0.0°	0.0°
C14	N5	H10	H11	180.0°	179.8°
C13	C10	C11	N2	179.8°	180.0°
C13	C10	C11	N3	5.1°	0.0°
C10	C13	N4	H8	18.5°	0.1°
C11	C10	C13	O2	3.1°	5.7°
C10	C11	N2	N3	174.9°	180.0°
C10	C11	N3	H3	175.0°	174.7°
C10	C11	N3	H4	65.0°	5.4°
O2	C13	N4	H8	156.0°	179.9°
N2	C11	N3	H3	0.0°	5.4°
N2	C11	N3	H4	120.0°	174.6°
C11	N3	H3	H4	120.0°	179.9°
H1	C2	C3	H2	1.1°	0.1°
H2	C3	C4	H5	1.1°	0.1°
H5	C4	C5	H6	1.5°	0.0°

Release date:	2019-09-18
Definition date:	2018-08-22
Last modified:	2019-09-13
Release status:	REL
Processing site:	PDBJ
Derived from:	6AG9