50P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N16	C15	trip	1.14Å	1.15Å
C15	C9	sing	1.43Å	1.44Å
C10	C9	sing	1.41Å	1.42Å	Aromatic
C10	N11	doub	1.30Å	1.31Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
N11	N12	sing	1.40Å	1.40Å	Aromatic
C8	N6	sing	1.37Å	1.37Å
C8	N12	sing	1.36Å	1.36Å	Aromatic
N6	C5	sing	1.37Å	1.38Å
N12	C13	sing	1.35Å	1.35Å
C5	C17	sing	1.48Å	1.50Å
C5	C4	doub	1.37Å	1.39Å
C13	O14	doub	1.22Å	1.22Å
C13	C4	sing	1.41Å	1.42Å
C22	C17	doub	1.40Å	1.40Å	Aromatic
C22	C21	sing	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.40Å	1.39Å	Aromatic
C21	C20	doub	1.38Å	1.38Å	Aromatic
C4	C2	sing	1.51Å	1.52Å
C18	C19	doub	1.38Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.53Å
C10	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
N6	H7	sing	0.97Å	1.00Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.08Å	1.08Å
C22	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N16	C15	C9	179.6°	180.0°
C15	C9	C10	127.4°	126.4°
C15	C9	C8	126.6°	126.5°
C9	C10	N11	109.2°	108.4°
C10	C9	C8	106.1°	107.1°
C9	C10	H1	125.4°	125.8°
C10	N11	N12	108.7°	109.3°
N11	C10	H1	125.4°	125.7°
C9	C8	N6	131.9°	132.2°
C9	C8	N12	107.6°	107.1°
N11	N12	C8	108.3°	108.1°
N11	N12	C13	131.9°	131.7°
N6	C8	N12	120.5°	120.7°
C8	N6	C5	121.9°	120.0°
C8	N6	H7	119.0°	120.0°
C8	N12	C13	119.8°	120.2°
N6	C5	C17	115.8°	120.2°
N6	C5	C4	117.8°	119.5°
C5	N6	H7	119.1°	120.0°
N12	C13	O14	117.5°	120.0°
N12	C13	C4	121.1°	120.0°
C17	C5	C4	126.5°	120.3°
C5	C17	C22	119.9°	120.1°
C5	C17	C18	123.4°	120.2°
C5	C4	C13	119.0°	119.6°
C5	C4	C2	123.3°	120.2°
O14	C13	C4	121.5°	120.0°
C13	C4	C2	117.7°	120.2°
C17	C22	C21	121.8°	119.8°
C22	C17	C18	116.7°	119.7°
C17	C22	H14	119.1°	120.1°
C22	C21	C20	119.9°	120.2°
C22	C21	H13	120.1°	119.9°
C21	C22	H14	119.1°	120.1°
C17	C18	C19	121.6°	119.9°
C17	C18	H10	119.2°	120.1°
C21	C20	C19	119.3°	120.3°
C21	C20	H12	120.4°	119.9°
C20	C21	H13	120.0°	119.9°
C4	C2	C3	108.5°	109.4°
C4	C2	C1	112.3°	109.5°
C4	C2	H9	109.8°	109.5°
C18	C19	C20	120.7°	120.1°
C19	C18	H10	119.2°	120.1°
C18	C19	H11	119.7°	120.0°
C20	C19	H11	119.7°	119.9°
C19	C20	H12	120.3°	119.8°
C3	C2	C1	106.9°	109.5°
C2	C3	H2	109.5°	109.5°
C2	C3	H3	109.5°	109.4°
C2	C3	H4	109.5°	109.5°
C3	C2	H9	109.7°	109.5°
C2	C1	H5	109.5°	109.5°
C2	C1	H6	109.5°	109.4°
C2	C1	H8	109.5°	109.5°
C1	C2	H9	109.6°	109.5°
H2	C3	H3	109.5°	109.5°
H2	C3	H4	109.4°	109.5°
H3	C3	H4	109.5°	109.5°
H5	C1	H6	109.4°	109.5°
H5	C1	H8	109.5°	109.5°
H6	C1	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N16	C15	C9	C10	153.3°	100.5°
N16	C15	C9	C8	26.4°	79.5°
C15	C9	C10	C8	179.7°	180.0°
C15	C9	C10	N11	179.7°	179.9°
C15	C9	C8	N6	0.0°	0.0°
C15	C9	C8	N12	179.5°	179.8°
C15	C9	C10	H1	0.3°	0.0°
C9	C10	N11	H1	180.0°	179.9°
C9	C10	N11	N12	0.1°	0.1°
C10	C9	C8	N6	179.7°	180.0°
C10	C9	C8	N12	0.8°	0.2°
N11	C10	C9	C8	0.6°	0.2°
C10	N11	N12	C8	0.4°	0.1°
C10	N11	N12	C13	179.6°	179.8°
C9	C8	N12	N11	0.7°	0.2°
C9	C8	N6	N12	179.5°	179.8°
C9	C8	N6	C5	179.5°	180.0°
C9	C8	N12	C13	179.3°	180.0°
C8	C9	C10	H1	179.4°	180.0°
C9	C8	N6	H7	0.5°	0.2°
N11	N12	C8	N6	179.7°	180.0°
N11	N12	C8	C13	180.0°	179.8°
N11	N12	C13	O14	1.0°	0.3°
N11	N12	C13	C4	179.9°	179.7°
N12	N11	C10	H1	179.9°	179.9°
C8	N6	C5	H7	180.0°	179.8°
N6	C8	N12	C13	0.3°	0.2°
C8	N6	C5	C17	179.5°	180.0°
C8	N6	C5	C4	0.9°	0.0°
N12	C8	N6	C5	0.1°	0.2°
C8	N12	C13	O14	179.0°	180.0°
C8	N12	C13	C4	0.2°	0.0°
N12	C8	N6	H7	180.0°	180.0°
N6	C5	C17	C4	178.5°	180.0°
N6	C5	C4	C13	1.3°	0.2°
N6	C5	C17	C22	36.4°	126.4°
N6	C5	C17	C18	142.3°	53.3°
N6	C5	C4	C2	180.0°	180.0°
N12	C13	C4	C5	1.0°	0.3°
N12	C13	O14	C4	178.9°	180.0°
N12	C13	C4	C2	179.8°	180.0°
C17	C5	C4	C13	179.7°	179.8°
C5	C17	C22	C18	178.8°	179.7°
C5	C17	C22	C21	179.5°	179.7°
C17	C5	C4	C2	1.5°	0.0°
C5	C17	C18	C19	179.4°	180.0°
C17	C5	N6	H7	0.5°	0.2°
C5	C17	C18	H10	0.6°	0.1°
C5	C17	C22	H14	0.5°	0.0°
C5	C4	C13	O14	179.8°	179.8°
C5	C4	C13	C2	178.8°	179.8°
C4	C5	C17	C22	142.0°	53.6°
C4	C5	C17	C18	39.2°	126.7°
C5	C4	C2	C3	115.6°	117.7°
C5	C4	C2	C1	126.5°	122.3°
C5	C4	C2	H9	4.2°	2.3°
C4	C5	N6	H7	179.2°	179.8°
O14	C13	C4	C2	1.4°	0.0°
C13	C4	C2	C3	63.1°	62.6°
C13	C4	C2	C1	54.7°	57.4°
C13	C4	C2	H9	177.0°	177.4°
C17	C22	C21	H14	180.0°	179.7°
C17	C22	C21	C20	0.3°	0.6°
C22	C17	C18	C19	0.7°	0.3°
C22	C17	C18	H10	179.4°	179.8°
C17	C22	C21	H13	179.7°	179.7°
C21	C22	C17	C18	0.7°	0.6°
C22	C21	C20	H13	180.0°	179.7°
C22	C21	C20	C19	0.1°	0.3°
C22	C21	C20	H12	179.9°	179.7°
C17	C18	C19	H10	180.0°	179.9°
C17	C18	C19	C20	0.3°	0.1°
C17	C18	C19	H11	179.7°	179.9°
C18	C17	C22	H14	179.3°	179.7°
C21	C20	C19	C18	0.1°	0.1°
C21	C20	C19	H12	180.0°	179.9°
C21	C20	C19	H11	179.9°	179.9°
C20	C21	C22	H14	179.7°	179.7°
C4	C2	C3	C1	121.3°	120.0°
C4	C2	C3	H9	119.9°	120.0°
C4	C2	C1	H9	122.4°	120.1°
C4	C2	C3	H2	180.0°	60.0°
C4	C2	C3	H3	60.0°	180.0°
C4	C2	C3	H4	60.0°	60.0°
C4	C2	C1	H5	180.0°	60.0°
C4	C2	C1	H6	60.0°	180.0°
C4	C2	C1	H8	60.0°	60.0°
C18	C19	C20	H11	180.0°	180.0°
C18	C19	C20	H12	179.8°	180.0°
C20	C19	C18	H10	179.8°	179.9°
C19	C20	C21	H13	179.9°	180.0°
C3	C2	C1	H9	118.8°	120.0°
C2	C3	H2	H3	120.0°	120.0°
C2	C3	H2	H4	120.0°	120.0°
C2	C3	H3	H4	120.0°	120.0°
C3	C2	C1	H5	61.2°	180.0°
C3	C2	C1	H6	178.8°	60.0°
C3	C2	C1	H8	58.8°	60.0°
C1	C2	C3	H2	58.7°	60.0°
C1	C2	C3	H3	61.3°	60.0°
C1	C2	C3	H4	178.7°	180.0°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H8	120.0°	120.0°
C2	C1	H6	H8	120.0°	120.0°
H2	C3	H3	H4	120.0°	120.0°
H2	C3	C2	H9	60.0°	180.0°
H3	C3	C2	H9	180.0°	60.0°
H4	C3	C2	H9	59.9°	60.0°
H5	C1	H6	H8	120.0°	120.0°
H5	C1	C2	H9	57.6°	60.1°
H6	C1	C2	H9	62.4°	60.0°
H8	C1	C2	H9	177.6°	180.0°
H10	C18	C19	H11	0.2°	0.1°
H11	C19	C20	H12	0.2°	0.0°
H12	C20	C21	H13	0.1°	0.0°
H13	C21	C22	H14	0.3°	0.1°

Release date:	2016-05-18
Definition date:	2015-07-08
Last modified:	2016-05-13
Release status:	REL
Processing site:	RCSB
Derived from:	5CEH