2XD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N2	sing	1.40Å	1.36Å	Aromatic
N1	C12	sing	1.35Å	1.39Å	Aromatic
N2	C13	doub	1.30Å	1.37Å	Aromatic
C12	C11	doub	1.35Å	1.42Å	Aromatic
C13	C11	sing	1.40Å	1.40Å	Aromatic
C13	C14	sing	1.51Å	1.47Å
C11	C10	sing	1.51Å	1.45Å
C14	N	sing	1.47Å	1.49Å
C10	C9	sing	1.53Å	1.54Å
C9	N	sing	1.47Å	1.49Å
N	C8	sing	1.37Å	1.34Å
C8	C7	doub	1.35Å	1.35Å
C7	C6	sing	1.41Å	1.44Å
C6	O1	doub	1.22Å	1.28Å
C6	C5	sing	1.48Å	1.50Å
C4	C5	doub	1.40Å	1.42Å	Aromatic
C4	C3	sing	1.38Å	1.36Å	Aromatic
C5	C	sing	1.40Å	1.35Å	Aromatic
C3	C2	doub	1.38Å	1.43Å	Aromatic
C	O	sing	1.36Å	1.45Å
C	C1	doub	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.38Å	1.41Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
C3	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å
O	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N1	C12	106.4°	108.0°
N1	N2	C13	111.5°	108.1°
N2	N1	H11	126.8°	126.0°
N1	C12	C11	108.9°	107.6°
N1	C12	H10	125.6°	126.1°
C12	N1	H11	126.8°	126.0°
N2	C13	C11	107.2°	108.4°
N2	C13	C14	127.0°	128.4°
C12	C11	C13	106.0°	107.9°
C12	C11	C10	130.1°	128.1°
C11	C12	H10	125.5°	126.2°
C11	C13	C14	125.8°	123.2°
C13	C11	C10	123.9°	124.0°
C13	C14	N	109.3°	107.0°
C13	C14	H2	109.5°	110.0°
C13	C14	H3	109.5°	110.0°
C11	C10	C9	108.5°	108.7°
C11	C10	H8	109.7°	109.6°
C11	C10	H9	109.7°	109.6°
C14	N	C9	117.3°	118.7°
C14	N	C8	122.1°	120.7°
N	C14	H2	109.5°	109.9°
N	C14	H3	109.5°	109.9°
C10	C9	N	113.3°	109.4°
C10	C9	H6	108.5°	109.5°
C10	C9	H7	108.5°	109.5°
C9	C10	H8	109.7°	109.6°
C9	C10	H9	109.7°	109.6°
C9	N	C8	119.4°	120.7°
N	C9	H6	108.5°	109.4°
N	C9	H7	108.5°	109.5°
N	C8	C7	125.6°	120.0°
N	C8	H5	117.2°	120.0°
C8	C7	C6	116.6°	120.0°
C8	C7	H4	121.7°	120.0°
C7	C8	H5	117.2°	120.0°
C7	C6	O1	120.7°	120.0°
C7	C6	C5	121.8°	120.0°
C6	C7	H4	121.7°	120.0°
O1	C6	C5	117.5°	120.0°
C6	C5	C4	120.3°	120.2°
C6	C5	C	119.3°	120.2°
C5	C4	C3	120.7°	119.9°
C4	C5	C	120.3°	119.6°
C5	C4	H1	119.7°	120.0°
C4	C3	C2	120.2°	120.3°
C3	C4	H1	119.7°	120.1°
C4	C3	H12	119.9°	119.8°
C5	C	O	119.6°	120.1°
C5	C	C1	120.4°	119.7°
C3	C2	C1	118.1°	120.3°
C2	C3	H12	119.9°	119.9°
C3	C2	H13	121.0°	119.8°
O	C	C1	120.0°	120.2°
C	O	H15	109.5°	114.0°
C	C1	C2	120.3°	120.1°
C	C1	H14	119.9°	119.9°
C1	C2	H13	120.9°	119.8°
C2	C1	H14	119.9°	120.0°
H2	C14	H3	109.5°	110.0°
H6	C9	H7	109.5°	109.5°
H8	C10	H9	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N1	C12	H11	180.0°	179.9°
N2	N1	C12	C11	0.0°	0.0°
N1	N2	C13	C11	0.1°	0.1°
N1	N2	C13	C14	178.8°	179.8°
N2	N1	C12	H10	180.0°	179.9°
C12	N1	N2	C13	0.0°	0.0°
N1	C12	C11	H10	180.0°	179.9°
N1	C12	C11	C13	0.1°	0.0°
N1	C12	C11	C10	179.9°	179.9°
N2	C13	C11	C12	0.1°	0.1°
N2	C13	C11	C14	178.7°	179.9°
N2	C13	C11	C10	179.9°	179.9°
N2	C13	C14	N	175.0°	168.8°
N2	C13	C14	H2	65.1°	71.9°
N2	C13	C14	H3	55.0°	49.4°
C13	N2	N1	H11	180.0°	179.9°
C12	C11	C13	C10	179.8°	179.9°
C12	C11	C13	C14	178.8°	179.8°
C12	C11	C10	C9	159.8°	162.3°
C12	C11	C10	H8	80.4°	77.9°
C12	C11	C10	H9	39.9°	42.5°
C11	C12	N1	H11	180.0°	179.9°
C11	C13	C14	N	6.5°	11.4°
C13	C11	C10	C9	20.5°	17.8°
C11	C13	C14	H2	113.4°	108.0°
C11	C13	C14	H3	126.5°	130.8°
C13	C11	C10	H8	99.4°	102.0°
C13	C11	C10	H9	140.3°	137.6°
C13	C11	C12	H10	179.9°	179.9°
C14	C13	C11	C10	1.3°	0.3°
C13	C14	N	H2	120.0°	119.4°
C13	C14	N	H3	120.0°	119.4°
C13	C14	N	C9	33.7°	45.2°
C13	C14	N	C8	133.5°	134.7°
C13	C14	H2	H3	120.1°	121.3°
C11	C10	C9	H8	119.9°	119.8°
C11	C10	C9	H9	119.8°	119.7°
C11	C10	C9	N	45.5°	45.9°
C11	C10	C9	H6	166.1°	165.8°
C11	C10	C9	H7	75.0°	74.1°
C11	C10	H8	H9	120.5°	120.4°
C10	C11	C12	H10	0.1°	0.2°
C14	N	C9	C10	56.2°	66.0°
C14	N	C9	C8	167.5°	179.9°
C14	N	C8	C7	7.2°	5.6°
N	C14	H2	H3	120.1°	121.2°
C14	N	C8	H5	172.8°	174.5°
C14	N	C9	H6	176.8°	174.0°
C14	N	C9	H7	64.3°	54.0°
C10	C9	N	H6	120.6°	120.0°
C10	C9	N	H7	120.5°	120.0°
C10	C9	N	C8	111.3°	113.9°
C10	C9	H6	H7	118.2°	120.0°
C9	C10	H8	H9	120.5°	120.4°
C9	N	C8	C7	174.1°	174.5°
C9	N	C14	H2	86.3°	74.2°
C9	N	C14	H3	153.7°	164.6°
C9	N	C8	H5	5.9°	5.4°
N	C9	H6	H7	118.3°	120.0°
N	C9	C10	H8	74.3°	73.9°
N	C9	C10	H9	165.3°	165.6°
N	C8	C7	H5	180.0°	179.9°
N	C8	C7	C6	179.6°	172.4°
C8	N	C14	H2	106.5°	105.9°
C8	N	C14	H3	13.5°	15.3°
N	C8	C7	H4	0.4°	7.6°
C8	N	C9	H6	9.2°	6.1°
C8	N	C9	H7	128.1°	126.1°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	O1	1.1°	0.0°
C8	C7	C6	C5	178.7°	180.0°
C7	C6	O1	C5	179.8°	180.0°
C7	C6	C5	C4	6.0°	0.0°
C7	C6	C5	C	173.8°	180.0°
C6	C7	C8	H5	0.4°	7.7°
O1	C6	C5	C4	174.2°	180.0°
O1	C6	C5	C	6.0°	0.0°
O1	C6	C7	H4	178.8°	180.0°
C6	C5	C4	C	179.8°	179.9°
C6	C5	C4	C3	180.0°	180.0°
C6	C5	C	O	3.3°	0.0°
C6	C5	C	C1	178.3°	179.9°
C6	C5	C4	H1	0.0°	0.2°
C5	C6	C7	H4	1.4°	0.0°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C2	1.5°	0.1°
C4	C5	C	O	176.5°	180.0°
C4	C5	C	C1	1.9°	0.0°
C5	C4	C3	H12	178.5°	180.0°
C3	C4	C5	C	0.2°	0.0°
C4	C3	C2	H12	180.0°	180.0°
C4	C3	C2	C1	1.4°	0.0°
C4	C3	C2	H13	178.6°	179.9°
C5	C	O	C1	178.4°	179.9°
C5	C	C1	C2	1.9°	0.1°
C	C5	C4	H1	179.8°	179.7°
C5	C	C1	H14	178.1°	179.9°
C5	C	O	H15	6.1°	90.0°
C3	C2	C1	C	0.3°	0.1°
C3	C2	C1	H13	180.0°	179.9°
C2	C3	C4	H1	178.5°	179.7°
C3	C2	C1	H14	179.7°	179.9°
O	C	C1	C2	176.5°	180.0°
O	C	C1	H14	3.5°	0.0°
C	C1	C2	H14	180.0°	180.0°
C	C1	C2	H13	179.8°	180.0°
C1	C	O	H15	175.5°	90.0°
C1	C2	C3	H12	178.6°	180.0°
H1	C4	C3	H12	1.5°	0.3°
H4	C7	C8	H5	179.6°	172.3°
H6	C9	C10	H8	46.3°	46.1°
H6	C9	C10	H9	74.1°	74.4°
H7	C9	C10	H8	165.1°	166.1°
H7	C9	C10	H9	44.8°	45.6°
H10	C12	N1	H11	0.0°	0.0°
H12	C3	C2	H13	1.4°	0.0°
H13	C2	C1	H14	0.2°	0.0°

Release date:	2014-05-07
Definition date:	2014-04-03
Last modified:	2014-05-02
Release status:	REL
Processing site:	RCSB
Derived from:	4Q0N