PD6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C7	sing	0.00Å	1.36Å
N3	C8	sing	0.00Å	1.46Å
N3	C1	sing	0.00Å	1.36Å
C4	C1	sing	0.00Å	1.40Å	Aromatic
C4	C9	doub	0.00Å	1.39Å	Aromatic
C4	H4	sing	0.00Å	1.08Å
C5	C2	sing	0.00Å	1.40Å	Aromatic
C5	N10	doub	0.00Å	1.35Å	Aromatic
C5	N11	sing	0.00Å	1.34Å
C6	C2	sing	0.00Å	1.40Å
C6	C12	sing	0.00Å	1.39Å
C6	O13	doub	0.00Å	1.32Å
C7	C12	doub	0.00Å	1.39Å
C7	H7	sing	0.00Å	1.08Å
C8	C14	sing	0.00Å	1.54Å
C8	H8	sing	0.00Å	1.10Å
C8	H8A	sing	0.00Å	1.10Å
C15	C17	doub	0.00Å	1.40Å	Aromatic
C15	C9	sing	0.00Å	1.49Å	Aromatic
C15	C18	sing	0.00Å	1.40Å	Aromatic
C17	C20	sing	0.00Å	1.40Å	Aromatic
C17	H17	sing	0.00Å	1.08Å
C20	C22	doub	0.00Å	1.40Å	Aromatic
C20	H20	sing	0.00Å	1.08Å
C21	C22	sing	0.00Å	1.40Å	Aromatic
C21	C18	doub	0.00Å	1.39Å	Aromatic
C21	H21	sing	0.00Å	1.08Å
C22	H22	sing	0.00Å	1.08Å
C1	C2	doub	0.00Å	1.40Å	Aromatic
C9	N10	sing	0.00Å	1.36Å	Aromatic
N11	HN11	sing	0.00Å	1.00Å
N11	HN1A	sing	0.00Å	1.00Å
C12	H12	sing	0.00Å	1.08Å
C14	C16	sing	0.00Å	1.53Å
C14	H14	sing	0.00Å	1.10Å
C14	H14A	sing	0.00Å	1.10Å
C16	C19	sing	0.00Å	1.54Å
C16	H16	sing	0.00Å	1.10Å
C16	H16A	sing	0.00Å	1.10Å
C18	H18	sing	0.00Å	1.08Å
C19	H19	sing	0.00Å	1.10Å
C19	H19A	sing	0.00Å	1.10Å
C19	H19B	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N3	C8	114.3°	90.0°
C7	N3	C1	120.4°	90.0°
N3	C7	C12	121.4°	90.0°
N3	C7	H7	119.3°	90.0°
C8	N3	C1	125.3°	90.0°
N3	C8	C14	112.0°	90.0°
N3	C8	H8	108.7°	90.0°
N3	C8	H8A	108.1°	90.0°
N3	C1	C4	122.3°	90.0°
N3	C1	C2	119.9°	90.0°
C1	C4	C9	122.5°	90.0°
C1	C4	H4	118.7°	90.0°
C4	C1	C2	117.8°	90.0°
C9	C4	H4	118.7°	90.0°
C4	C9	C15	121.3°	90.0°
C4	C9	N10	118.1°	90.0°
C2	C5	N10	122.5°	90.0°
C2	C5	N11	124.0°	90.0°
C5	C2	C6	121.8°	90.0°
C5	C2	C1	118.2°	90.0°
N10	C5	N11	113.5°	90.0°
C5	N10	C9	120.9°	90.0°
C5	N11	HN11	109.5°	90.0°
C5	N11	HN1A	109.5°	90.0°
C2	C6	C12	119.0°	90.0°
C2	C6	O13	125.1°	90.0°
C6	C2	C1	120.0°	90.0°
C12	C6	O13	115.9°	90.0°
C6	C12	C7	119.3°	90.0°
C6	C12	H12	120.3°	90.0°
C12	C7	H7	119.3°	90.0°
C7	C12	H12	120.3°	90.0°
C14	C8	H8	108.6°	90.0°
C14	C8	H8A	108.1°	90.0°
C8	C14	C16	115.9°	90.0°
C8	C14	H14	107.4°	90.0°
C8	C14	H14A	105.9°	90.0°
H8	C8	H8A	111.5°	90.0°
C17	C15	C9	119.2°	90.0°
C17	C15	C18	117.7°	90.0°
C15	C17	C20	120.9°	90.0°
C15	C17	H17	119.6°	90.0°
C9	C15	C18	123.2°	90.0°
C15	C9	N10	120.5°	90.0°
C15	C18	C21	122.3°	90.0°
C15	C18	H18	118.8°	90.0°
C20	C17	H17	119.5°	90.0°
C17	C20	C22	120.6°	90.0°
C17	C20	H20	119.7°	90.0°
C22	C20	H20	119.7°	90.0°
C20	C22	C21	119.3°	90.0°
C20	C22	H22	120.4°	90.0°
C22	C21	C18	119.3°	90.0°
C22	C21	H21	120.3°	90.0°
C21	C22	H22	120.4°	90.0°
C18	C21	H21	120.3°	90.0°
C21	C18	H18	118.9°	90.0°
HN11	N11	HN1A	109.5°	90.0°
C16	C14	H14	107.4°	90.0°
C16	C14	H14A	105.9°	90.0°
C14	C16	C19	114.0°	90.0°
C14	C16	H16	108.0°	90.0°
C14	C16	H16A	106.9°	90.0°
H14	C14	H14A	114.6°	90.0°
C19	C16	H16	108.0°	90.0°
C19	C16	H16A	106.9°	90.0°
C16	C19	H19	109.5°	90.0°
C16	C19	H19A	109.5°	90.0°
C16	C19	H19B	109.5°	90.0°
H16	C16	H16A	113.1°	90.0°
H19	C19	H19A	109.5°	90.0°
H19	C19	H19B	109.4°	90.0°
H19A	C19	H19B	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	N3	C8	C1	179.4°	90.0°
C7	N3	C1	C4	179.2°	90.0°
N3	C7	C12	C6	0.8°	90.0°
N3	C7	C12	H7	180.0°	90.0°
C7	N3	C8	C14	85.5°	90.0°
C7	N3	C8	H8	34.5°	90.0°
C7	N3	C8	H8A	155.6°	90.0°
C7	N3	C1	C2	0.9°	90.0°
N3	C7	C12	H12	179.2°	90.0°
C8	N3	C1	C4	0.1°	90.0°
C8	N3	C7	C12	179.4°	90.0°
C8	N3	C7	H7	0.6°	90.0°
N3	C8	C14	H8	120.0°	90.0°
N3	C8	C14	H8A	118.9°	90.0°
N3	C8	H8	H8A	119.0°	90.0°
C8	N3	C1	C2	179.7°	90.0°
N3	C8	C14	C16	56.1°	90.0°
N3	C8	C14	H14	63.9°	90.0°
N3	C8	C14	H14A	173.2°	90.0°
N3	C1	C4	C2	179.8°	90.0°
N3	C1	C4	C9	179.5°	90.0°
N3	C1	C4	H4	0.5°	90.0°
N3	C1	C2	C5	179.4°	90.0°
N3	C1	C2	C6	0.3°	90.0°
C1	N3	C7	C12	1.2°	90.0°
C1	N3	C7	H7	178.8°	90.0°
C1	N3	C8	C14	95.1°	90.0°
C1	N3	C8	H8	144.9°	90.0°
C1	N3	C8	H8A	23.8°	90.0°
C1	C4	C9	H4	180.0°	90.0°
C4	C1	C2	C5	0.4°	90.0°
C4	C1	C2	C6	179.8°	90.0°
C1	C4	C9	C15	179.3°	90.0°
C1	C4	C9	N10	0.1°	90.0°
C4	C9	N10	C5	0.1°	90.0°
C4	C9	C15	C17	152.2°	90.0°
C4	C9	C15	N10	179.2°	90.0°
C4	C9	C15	C18	26.0°	90.0°
C9	C4	C1	C2	0.4°	90.0°
H4	C4	C9	C15	0.7°	90.0°
H4	C4	C1	C2	179.6°	90.0°
H4	C4	C9	N10	179.9°	90.0°
C2	C5	N10	N11	179.8°	90.0°
C5	C2	C6	C1	179.7°	90.0°
C5	C2	C6	C12	179.7°	90.0°
C5	C2	C6	O13	0.3°	90.0°
C2	C5	N10	C9	0.0°	90.0°
C2	C5	N11	HN11	38.5°	90.0°
C2	C5	N11	HN1A	158.6°	90.0°
N10	C5	C2	C6	180.0°	90.0°
C5	N10	C9	C15	179.1°	90.0°
N10	C5	C2	C1	0.3°	90.0°
N10	C5	N11	HN11	141.7°	90.0°
N10	C5	N11	HN1A	21.7°	90.0°
N11	C5	C2	C6	0.3°	90.0°
N11	C5	C2	C1	180.0°	90.0°
N11	C5	N10	C9	179.7°	90.0°
C5	N11	HN11	HN1A	120.0°	90.0°
C2	C6	C12	O13	180.0°	90.0°
C2	C6	C12	C7	0.2°	90.0°
C2	C6	C12	H12	179.8°	90.0°
C6	C12	C7	H12	180.0°	90.0°
C6	C12	C7	H7	179.2°	90.0°
C12	C6	C2	C1	0.0°	90.0°
O13	C6	C12	C7	179.8°	90.0°
O13	C6	C2	C1	180.0°	90.0°
O13	C6	C12	H12	0.2°	90.0°
H7	C7	C12	H12	0.8°	90.0°
C14	C8	H8	H8A	118.9°	90.0°
C8	C14	C16	H14	120.0°	90.0°
C8	C14	C16	H14A	117.1°	90.0°
C8	C14	H14	H14A	117.4°	90.0°
C8	C14	C16	C19	179.5°	90.0°
C8	C14	C16	H16	59.5°	90.0°
C8	C14	C16	H16A	62.5°	90.0°
H8	C8	C14	C16	176.1°	90.0°
H8	C8	C14	H14	56.1°	90.0°
H8	C8	C14	H14A	66.8°	90.0°
H8A	C8	C14	C16	62.8°	90.0°
H8A	C8	C14	H14	177.2°	90.0°
H8A	C8	C14	H14A	54.2°	90.0°
C17	C15	C9	C18	178.3°	90.0°
C15	C17	C20	H17	180.0°	90.0°
C15	C17	C20	C22	0.5°	90.0°
C15	C17	C20	H20	179.5°	90.0°
C17	C15	C18	C21	0.9°	90.0°
C17	C15	C9	N10	27.0°	90.0°
C17	C15	C18	H18	179.1°	90.0°
C9	C15	C17	C20	179.3°	90.0°
C9	C15	C17	H17	0.7°	90.0°
C9	C15	C18	C21	179.2°	90.0°
C9	C15	C18	H18	0.7°	90.0°
C18	C15	C17	C20	0.9°	90.0°
C18	C15	C17	H17	179.1°	90.0°
C15	C18	C21	C22	0.4°	90.0°
C15	C18	C21	H18	180.0°	90.0°
C15	C18	C21	H21	179.6°	90.0°
C18	C15	C9	N10	154.7°	90.0°
C17	C20	C22	H20	180.0°	90.0°
C17	C20	C22	C21	0.1°	90.0°
C17	C20	C22	H22	179.9°	90.0°
H17	C17	C20	C22	179.5°	90.0°
H17	C17	C20	H20	0.5°	90.0°
C20	C22	C21	H22	180.0°	90.0°
C20	C22	C21	C18	0.1°	90.0°
C20	C22	C21	H21	179.9°	90.0°
H20	C20	C22	C21	179.9°	90.0°
H20	C20	C22	H22	0.1°	90.0°
C22	C21	C18	H21	180.0°	90.0°
C22	C21	C18	H18	179.6°	90.0°
C18	C21	C22	H22	179.9°	90.0°
H21	C21	C22	H22	0.1°	90.0°
H21	C21	C18	H18	0.4°	90.0°
C16	C14	H14	H14A	117.3°	90.0°
C14	C16	C19	H16	120.0°	90.0°
C14	C16	C19	H16A	118.0°	90.0°
C14	C16	H16	H16A	118.1°	90.0°
C14	C16	C19	H19	83.4°	90.0°
C14	C16	C19	H19A	156.6°	90.0°
C14	C16	C19	H19B	36.6°	90.0°
H14	C14	C16	C19	60.5°	90.0°
H14	C14	C16	H16	179.5°	90.0°
H14	C14	C16	H16A	57.5°	90.0°
H14A	C14	C16	C19	62.4°	90.0°
H14A	C14	C16	H16	57.5°	90.0°
H14A	C14	C16	H16A	179.6°	90.0°
C19	C16	H16	H16A	118.1°	90.0°
C16	C19	H19	H19A	120.0°	90.0°
C16	C19	H19	H19B	120.0°	90.0°
C16	C19	H19A	H19B	120.0°	90.0°
H16	C16	C19	H19	36.6°	90.0°
H16	C16	C19	H19A	83.4°	90.0°
H16	C16	C19	H19B	156.6°	90.0°
H16A	C16	C19	H19	158.7°	90.0°
H16A	C16	C19	H19A	38.6°	90.0°
H16A	C16	C19	H19B	81.4°	90.0°
H19	C19	H19A	H19B	120.0°	90.0°

Definition date:	2009-05-13
Last modified:	2012-01-05
Release status:	REL
Processing site:	RCSB
Derived from:	3HDZ