S38

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.37Å	Aromatic
C1	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.40Å	1.38Å	Aromatic
C2	C19	sing	1.43Å	1.41Å
C3	C4	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.40Å	1.37Å	Aromatic
C5	C6	doub	1.40Å	1.38Å	Aromatic
C5	C7	sing	1.48Å	1.45Å
C7	N8	sing	1.35Å	1.37Å
C7	O18	doub	1.22Å	1.22Å
N8	C9	sing	1.47Å	1.42Å
C9	C10	sing	1.53Å	1.49Å
C9	C11	sing	1.53Å	1.50Å
C10	C11	sing	1.53Å	1.49Å
C10	C12	sing	1.51Å	1.47Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C17	sing	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C19	N20	trip	1.14Å	1.16Å
C1	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N8	HN8	sing	0.97Å	1.00Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.1°	120.0°
C1	C2	C3	122.0°	120.0°
C1	C2	C19	119.4°	120.0°
C2	C1	H1	120.5°	120.0°
C1	C6	C5	118.7°	120.0°
C6	C1	H1	120.4°	120.0°
C1	C6	H6	120.7°	120.0°
C3	C2	C19	118.6°	120.0°
C2	C3	C4	119.1°	120.0°
C2	C3	H3	120.5°	120.0°
C2	C19	N20	178.3°	180.0°
C3	C4	C5	119.0°	120.0°
C4	C3	H3	120.5°	120.0°
C3	C4	H4	120.5°	120.0°
C4	C5	C6	122.2°	120.0°
C4	C5	C7	120.1°	120.0°
C5	C4	H4	120.5°	120.0°
C6	C5	C7	117.7°	120.0°
C5	C6	H6	120.7°	120.0°
C5	C7	N8	118.0°	120.0°
C5	C7	O18	117.5°	120.0°
N8	C7	O18	124.4°	120.0°
C7	N8	C9	116.3°	120.0°
C7	N8	HN8	121.9°	120.0°
N8	C9	C10	120.7°	117.5°
N8	C9	C11	125.8°	117.5°
C9	N8	HN8	121.8°	120.0°
N8	C9	H9	86.0°	115.5°
C10	C9	C11	59.9°	60.0°
C9	C10	C11	60.2°	60.0°
C9	C10	C12	121.2°	117.5°
C10	C9	H9	137.4°	117.5°
C9	C10	H10	134.7°	117.5°
C9	C11	C10	60.0°	60.0°
C11	C9	H9	133.0°	117.6°
C9	C11	H11	130.9°	117.5°
C9	C11	H11A	130.9°	117.5°
C11	C10	C12	120.6°	117.5°
C11	C10	H10	135.2°	117.5°
C10	C11	H11	130.9°	117.5°
C10	C11	H11A	130.9°	117.5°
C10	C12	C13	122.0°	120.0°
C10	C12	C17	120.0°	120.0°
C12	C10	H10	88.9°	115.5°
C13	C12	C17	117.9°	120.0°
C12	C13	C14	121.4°	120.0°
C12	C13	H13	119.3°	120.0°
C12	C17	C16	121.3°	120.0°
C12	C17	H17	119.4°	120.0°
C13	C14	C15	120.0°	120.0°
C14	C13	H13	119.3°	120.0°
C13	C14	H14	120.0°	120.0°
C14	C15	C16	119.3°	120.0°
C15	C14	H14	120.0°	120.0°
C14	C15	H15	120.3°	120.1°
C15	C16	C17	120.1°	120.0°
C16	C15	H15	120.3°	119.9°
C15	C16	H16	120.0°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C17	H17	119.3°	120.0°
H11	C11	H11A	81.8°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	C19	179.5°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	C5	0.2°	0.0°
C1	C2	C19	N20	74.8°	90.5°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	H6	179.8°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	C19	179.7°	180.0°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C7	179.4°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	C19	N20	104.7°	89.5°
C3	C2	C1	H1	179.8°	179.7°
C2	C3	C4	H4	179.7°	180.0°
C19	C2	C3	C4	179.4°	180.0°
C19	C2	C1	H1	0.3°	0.3°
C19	C2	C3	H3	0.6°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	C7	179.6°	180.0°
C4	C5	C6	C7	179.4°	179.9°
C4	C5	C7	N8	38.6°	180.0°
C4	C5	C7	O18	140.8°	0.0°
C5	C4	C3	H3	179.7°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C6	C5	C7	N8	142.1°	0.0°
C6	C5	C7	O18	38.5°	180.0°
C5	C6	C1	H1	179.8°	179.7°
C6	C5	C4	H4	179.7°	180.0°
C5	C7	N8	O18	179.4°	180.0°
C5	C7	N8	C9	164.9°	180.0°
C7	C5	C4	H4	0.4°	0.0°
C7	C5	C6	H6	0.6°	0.1°
C5	C7	N8	HN8	15.1°	0.0°
C7	N8	C9	HN8	180.0°	180.0°
C7	N8	C9	C10	103.4°	155.0°
C7	N8	C9	C11	176.4°	136.4°
C7	N8	C9	H9	41.3°	9.4°
O18	C7	N8	C9	15.8°	0.0°
O18	C7	N8	HN8	164.2°	180.0°
N8	C9	C10	C11	116.2°	107.5°
N8	C9	C10	H9	121.6°	144.9°
N8	C9	C11	H9	123.5°	145.1°
N8	C9	C10	C12	134.0°	145.0°
N8	C9	C10	H10	9.5°	0.0°
N8	C9	C11	H11	132.0°	145.0°
N8	C9	C11	H11A	12.0°	0.1°
C10	C9	C11	H9	128.5°	107.5°
C9	C10	C11	C12	110.7°	107.5°
C9	C10	C11	H10	124.9°	107.5°
C9	C10	C12	H10	144.1°	145.7°
C9	C10	C12	C13	15.7°	120.0°
C9	C10	C12	C17	165.1°	59.7°
C10	C9	N8	HN8	76.6°	25.0°
C10	C9	C11	H11	120.0°	107.5°
C10	C9	C11	H11A	120.0°	107.5°
C11	C9	N8	HN8	3.6°	43.6°
C9	C11	H11	H11A	138.6°	145.6°
C11	C10	C12	H10	144.4°	145.6°
C11	C10	C12	C13	87.1°	171.4°
C11	C10	C12	C17	93.6°	8.9°
C10	C11	H11	H11A	138.6°	145.8°
C10	C12	C13	C17	179.3°	179.7°
C10	C12	C13	C14	179.4°	179.9°
C10	C12	C17	C16	179.3°	179.9°
C12	C10	C9	H9	12.4°	0.1°
C12	C10	C11	H11	9.2°	0.1°
C12	C10	C11	H11A	129.2°	145.0°
C10	C12	C13	H13	0.6°	0.1°
C10	C12	C17	H17	0.7°	0.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C13	C12	C17	C16	0.0°	0.4°
C13	C12	C10	H10	128.5°	25.7°
C12	C13	C14	H14	179.9°	179.9°
C13	C12	C17	H17	180.0°	179.7°
C17	C12	C13	C14	0.2°	0.2°
C12	C17	C16	C15	0.2°	0.4°
C12	C17	C16	H17	180.0°	179.9°
C17	C12	C10	H10	50.8°	154.6°
C17	C12	C13	H13	179.8°	179.8°
C12	C17	C16	H16	179.8°	179.8°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.1°	0.1°
C13	C14	C15	H15	179.9°	179.9°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.1°
C15	C14	C13	H13	179.9°	180.0°
C14	C15	C16	H16	179.7°	180.0°
C15	C16	C17	H16	180.0°	179.8°
C16	C15	C14	H14	179.9°	180.0°
C15	C16	C17	H17	179.8°	179.7°
C17	C16	C15	H15	179.7°	179.9°
H1	C1	C6	H6	0.2°	0.3°
H3	C3	C4	H4	0.4°	0.1°
HN8	N8	C9	H9	138.7°	170.6°
H9	C9	C10	H10	112.1°	145.0°
H9	C9	C11	H11	8.5°	0.1°
H9	C9	C11	H11A	111.5°	145.0°
H10	C10	C11	H11	115.1°	145.1°
H10	C10	C11	H11A	4.9°	0.0°
H13	C13	C14	H14	0.1°	0.1°
H14	C14	C15	H15	0.1°	0.0°
H15	C15	C16	H16	0.3°	0.0°
H16	C16	C17	H17	0.2°	0.1°

Definition date:	2010-09-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3ANS