2X1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N11	C2	doub	1.30Å	1.43Å
C2	N6	sing	1.38Å	1.29Å
C2	C5	sing	1.48Å	1.46Å
C10	C5	doub	1.40Å	1.37Å	Aromatic
C10	C15	sing	1.38Å	1.38Å	Aromatic
C5	C9	sing	1.40Å	1.37Å	Aromatic
C15	C12	doub	1.39Å	1.38Å	Aromatic
O7	C1	doub	1.22Å	1.22Å
C9	C14	doub	1.38Å	1.37Å	Aromatic
C12	C14	sing	1.39Å	1.38Å	Aromatic
C12	N4	sing	1.40Å	1.43Å
C1	N4	sing	1.35Å	1.44Å
C1	N3	sing	1.35Å	1.43Å
C19	C18	doub	1.38Å	1.39Å	Aromatic
C19	C8	sing	1.39Å	1.39Å	Aromatic
C18	C21	sing	1.38Å	1.39Å	Aromatic
N3	C8	sing	1.40Å	1.44Å
C8	C13	doub	1.39Å	1.39Å	Aromatic
C21	C16	doub	1.38Å	1.39Å	Aromatic
C13	C16	sing	1.38Å	1.39Å	Aromatic
C16	C20	sing	1.51Å	1.50Å
C20	N17	sing	1.47Å	1.44Å
N3	H1	sing	0.97Å	1.00Å
N4	H2	sing	0.97Å	1.00Å
N6	H3	sing	0.97Å	1.00Å
N6	H4	sing	0.97Å	1.00Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
N11	H7	sing	0.97Å	1.00Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
N17	H11	sing	1.01Å	1.00Å
N17	H12	sing	1.01Å	1.00Å
C18	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.09Å	1.10Å
C20	H17	sing	1.09Å	1.10Å
C21	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	C2	N6	123.1°	119.9°
N11	C2	C5	123.4°	120.0°
C2	N11	H7	112.0°	120.0°
N6	C2	C5	113.4°	120.0°
C2	N6	H3	120.0°	120.0°
C2	N6	H4	120.0°	120.0°
C2	C5	C10	122.2°	120.1°
C2	C5	C9	115.8°	120.1°
C5	C10	C15	118.8°	120.0°
C10	C5	C9	121.9°	119.9°
C5	C10	H6	120.6°	120.0°
C10	C15	C12	119.9°	120.1°
C15	C10	H6	120.6°	120.0°
C10	C15	H10	120.0°	120.0°
C5	C9	C14	119.2°	119.9°
C5	C9	H5	120.4°	120.1°
C15	C12	C14	120.3°	120.1°
C15	C12	N4	120.7°	120.0°
C12	C15	H10	120.0°	119.9°
O7	C1	N4	123.7°	120.0°
O7	C1	N3	121.9°	120.0°
C9	C14	C12	119.8°	120.1°
C14	C9	H5	120.4°	120.0°
C9	C14	H9	120.1°	120.0°
C14	C12	N4	119.0°	119.9°
C12	C14	H9	120.1°	120.0°
C12	N4	C1	128.8°	120.0°
C12	N4	H2	115.6°	119.9°
N4	C1	N3	114.4°	120.0°
C1	N4	H2	115.5°	120.0°
C1	N3	C8	127.3°	120.0°
C1	N3	H1	116.4°	120.0°
C18	C19	C8	119.8°	120.0°
C19	C18	C21	120.8°	120.0°
C19	C18	H14	119.6°	120.0°
C18	C19	H15	120.1°	120.0°
C19	C8	N3	124.2°	120.1°
C19	C8	C13	118.9°	119.8°
C8	C19	H15	120.1°	120.0°
C18	C21	C16	119.8°	120.1°
C21	C18	H14	119.6°	119.9°
C18	C21	H18	120.1°	119.9°
N3	C8	C13	116.6°	120.1°
C8	N3	H1	116.3°	120.0°
C8	C13	C16	121.5°	120.0°
C8	C13	H8	119.2°	120.0°
C21	C16	C13	119.0°	120.1°
C21	C16	C20	122.2°	119.9°
C16	C21	H18	120.1°	120.0°
C13	C16	C20	118.8°	120.0°
C16	C13	H8	119.3°	120.0°
C16	C20	N17	113.3°	109.5°
C16	C20	H16	108.5°	109.5°
C16	C20	H17	108.5°	109.5°
C20	N17	H11	109.5°	111.0°
C20	N17	H12	109.4°	111.0°
N17	C20	H16	108.5°	109.4°
N17	C20	H17	108.5°	109.4°
H3	N6	H4	120.0°	120.0°
H11	N17	H12	109.5°	111.0°
H16	C20	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	C2	N6	C5	177.4°	180.0°
N11	C2	C5	C10	11.2°	179.7°
N11	C2	C5	C9	170.8°	0.0°
N11	C2	N6	H3	177.5°	180.0°
N11	C2	N6	H4	2.6°	0.1°
N6	C2	C5	C10	166.2°	0.3°
N6	C2	C5	C9	11.8°	180.0°
C2	N6	H3	H4	179.9°	179.9°
N6	C2	N11	H7	177.2°	179.9°
C2	C5	C10	C9	177.8°	179.7°
C2	C5	C10	C15	178.8°	180.0°
C2	C5	C9	C14	179.6°	180.0°
C5	C2	N6	H3	0.0°	0.0°
C5	C2	N6	H4	180.0°	180.0°
C2	C5	C9	H5	0.4°	0.0°
C2	C5	C10	H6	1.2°	0.0°
C5	C2	N11	H7	0.0°	0.0°
C5	C10	C15	H6	180.0°	180.0°
C5	C10	C15	C12	1.0°	0.1°
C10	C5	C9	C14	1.6°	0.3°
C10	C5	C9	H5	178.4°	179.7°
C5	C10	C15	H10	179.0°	180.0°
C15	C10	C5	C9	0.9°	0.3°
C10	C15	C12	H10	180.0°	180.0°
C10	C15	C12	C14	1.7°	0.2°
C10	C15	C12	N4	179.7°	180.0°
C5	C9	C14	H5	180.0°	180.0°
C5	C9	C14	C12	2.3°	0.0°
C9	C5	C10	H6	179.0°	179.7°
C5	C9	C14	H9	177.6°	180.0°
C15	C12	C14	C9	2.4°	0.2°
C15	C12	C14	N4	178.0°	179.8°
C15	C12	N4	C1	7.2°	36.2°
C15	C12	N4	H2	172.8°	143.8°
C12	C15	C10	H6	179.0°	180.0°
C15	C12	C14	H9	177.6°	179.7°
O7	C1	N4	C12	0.2°	4.3°
O7	C1	N4	N3	179.5°	179.8°
O7	C1	N3	C8	4.5°	4.4°
O7	C1	N3	H1	175.5°	175.7°
O7	C1	N4	H2	179.9°	175.7°
C9	C14	C12	H9	180.0°	179.9°
C9	C14	C12	N4	179.6°	179.9°
C14	C12	N4	C1	174.8°	144.0°
C14	C12	N4	H2	5.2°	36.0°
C12	C14	C9	H5	177.7°	180.0°
C14	C12	C15	H10	178.3°	179.7°
C12	N4	C1	H2	180.0°	180.0°
C12	N4	C1	N3	179.6°	175.5°
N4	C12	C14	H9	0.4°	0.1°
N4	C12	C15	H10	0.3°	0.1°
N4	C1	N3	C8	176.0°	175.4°
N4	C1	N3	H1	4.0°	4.6°
C1	N3	C8	C19	1.7°	35.7°
C1	N3	C8	H1	180.0°	180.0°
C1	N3	C8	C13	173.0°	144.5°
N3	C1	N4	H2	0.4°	4.5°
C18	C19	C8	H15	180.0°	180.0°
C19	C18	C21	H14	180.0°	179.8°
C18	C19	C8	N3	177.9°	180.0°
C18	C19	C8	C13	3.3°	0.3°
C19	C18	C21	C16	0.3°	0.2°
C19	C18	C21	H18	179.7°	180.0°
C8	C19	C18	C21	1.9°	0.0°
C19	C8	N3	C13	174.7°	179.7°
C19	C8	C13	C16	3.2°	0.3°
C19	C8	N3	H1	178.3°	144.3°
C19	C8	C13	H8	176.8°	179.7°
C8	C19	C18	H14	178.1°	179.8°
C18	C21	C16	H18	180.0°	179.8°
C18	C21	C16	C13	0.2°	0.2°
C18	C21	C16	C20	179.9°	179.8°
C21	C18	C19	H15	178.1°	180.0°
N3	C8	C13	C16	178.2°	180.0°
N3	C8	C13	H8	1.8°	0.0°
N3	C8	C19	H15	2.1°	0.0°
C8	C13	C16	C21	1.7°	0.0°
C8	C13	C16	H8	180.0°	180.0°
C8	C13	C16	C20	178.6°	180.0°
C13	C8	N3	H1	7.0°	35.4°
C13	C8	C19	H15	176.7°	179.7°
C21	C16	C13	C20	179.7°	180.0°
C21	C16	C20	N17	32.8°	90.0°
C21	C16	C13	H8	178.3°	180.0°
C16	C21	C18	H14	179.7°	180.0°
C21	C16	C20	H16	153.4°	30.0°
C21	C16	C20	H17	87.8°	150.1°
C13	C16	C20	N17	147.5°	90.0°
C13	C16	C20	H16	26.9°	150.0°
C13	C16	C20	H17	91.9°	30.0°
C13	C16	C21	H18	179.8°	180.0°
C16	C20	N17	H16	120.5°	120.1°
C16	C20	N17	H17	120.6°	120.0°
C20	C16	C13	H8	1.4°	0.0°
C16	C20	N17	H11	180.0°	56.1°
C16	C20	N17	H12	60.0°	180.0°
C16	C20	H16	H17	118.3°	120.0°
C20	C16	C21	H18	0.1°	0.1°
C20	N17	H11	H12	120.0°	123.9°
N17	C20	H16	H17	118.3°	120.0°
H5	C9	C14	H9	2.4°	0.1°
H6	C10	C15	H10	1.0°	0.0°
H11	N17	C20	H16	59.4°	64.0°
H11	N17	C20	H17	59.4°	176.1°
H12	N17	C20	H16	179.4°	60.0°
H12	N17	C20	H17	60.6°	60.0°
H14	C18	C19	H15	1.9°	0.2°
H14	C18	C21	H18	0.3°	0.2°

Release date:	2014-06-11
Definition date:	2014-03-28
Last modified:	2014-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	4PYQ