IWH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C10	N1	sing	1.35Å	1.36Å
C14	N1	sing	1.35Å	1.35Å
N1	C9	sing	1.47Å	1.44Å
C14	O1	doub	1.22Å	1.30Å
C3	C2	doub	1.38Å	1.40Å	Aromatic
C2	C7	sing	1.38Å	1.40Å	Aromatic
N2	C15	sing	1.35Å	1.28Å
N2	HN2	sing	0.97Å	1.00Å
N2	HN2A	sing	0.97Å	1.00Å
C15	O2	doub	1.22Å	1.28Å
C4	C3	sing	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C9	C5	sing	1.51Å	1.51Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	C8	sing	1.51Å	1.55Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C8	H8B	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C11	C10	doub	1.38Å	1.36Å
C10	H10	sing	1.08Å	1.08Å
C15	C11	sing	1.47Å	1.47Å
C12	C11	sing	1.42Å	1.44Å
C12	C13	doub	1.36Å	1.41Å
C12	H12	sing	1.08Å	1.08Å
C13	C14	sing	1.41Å	1.40Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.4°
C2	C1	H1B	109.5°	109.5°
C1	C2	C3	119.2°	120.0°
C1	C2	C7	120.2°	120.0°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.4°
C10	N1	C14	122.6°	121.0°
C10	N1	C9	119.6°	119.5°
N1	C10	C11	119.2°	120.4°
N1	C10	H10	120.4°	119.7°
C14	N1	C9	117.7°	119.5°
N1	C14	O1	118.1°	119.7°
N1	C14	C13	120.5°	120.5°
N1	C9	C5	114.6°	109.5°
N1	C9	H9	107.8°	109.4°
N1	C9	H9A	107.8°	109.4°
O1	C14	C13	121.4°	119.8°
C3	C2	C7	120.6°	120.0°
C2	C3	C4	121.4°	119.9°
C2	C3	H3	119.3°	120.0°
C2	C7	C6	117.6°	120.0°
C2	C7	H7	121.2°	120.0°
C15	N2	HN2	120.0°	120.0°
C15	N2	HN2A	120.0°	120.0°
N2	C15	O2	121.1°	120.0°
N2	C15	C11	110.7°	120.0°
HN2	N2	HN2A	120.0°	120.0°
O2	C15	C11	128.1°	120.0°
C4	C3	H3	119.3°	120.1°
C3	C4	C5	117.7°	120.0°
C3	C4	H4	121.2°	119.9°
C5	C4	H4	121.2°	120.1°
C4	C5	C9	119.0°	120.0°
C4	C5	C6	121.0°	120.0°
C9	C5	C6	119.8°	120.1°
C5	C9	H9	107.8°	109.5°
C5	C9	H9A	107.8°	109.5°
C5	C6	C7	121.6°	120.0°
C5	C6	C8	122.5°	120.0°
C7	C6	C8	115.9°	120.0°
C6	C7	H7	121.2°	120.0°
C6	C8	H8	109.5°	109.4°
C6	C8	H8A	109.5°	109.5°
C6	C8	H8B	109.5°	109.5°
H8	C8	H8A	109.5°	109.5°
H8	C8	H8B	109.5°	109.5°
H8A	C8	H8B	109.4°	109.4°
H9	C9	H9A	111.1°	109.5°
C11	C10	H10	120.4°	119.8°
C10	C11	C15	119.3°	120.2°
C10	C11	C12	120.8°	119.5°
C15	C11	C12	119.9°	120.3°
C11	C12	C13	118.0°	119.0°
C11	C12	H12	121.0°	120.5°
C13	C12	H12	121.0°	120.4°
C12	C13	C14	118.8°	119.5°
C12	C13	H13	120.7°	120.3°
C14	C13	H13	120.6°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.1°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	C3	C7	179.9°	179.7°
C1	C2	C3	C4	179.6°	180.0°
C1	C2	C3	H3	0.4°	0.1°
C1	C2	C7	C6	178.7°	179.8°
C1	C2	C7	H7	1.4°	0.0°
H1	C1	H1A	H1B	119.9°	120.0°
H1	C1	C2	C3	90.0°	89.7°
H1	C1	C2	C7	90.0°	90.0°
H1A	C1	C2	C3	150.0°	30.3°
H1A	C1	C2	C7	30.0°	150.0°
H1B	C1	C2	C3	30.0°	150.3°
H1B	C1	C2	C7	150.0°	30.1°
C10	N1	C14	C9	176.3°	179.8°
C10	N1	C14	O1	177.7°	180.0°
C10	N1	C9	C5	76.3°	95.5°
C10	N1	C9	H9	163.7°	144.5°
C10	N1	C9	H9A	43.7°	24.5°
N1	C10	C11	H10	180.0°	180.0°
N1	C10	C11	C15	179.8°	180.0°
N1	C10	C11	C12	1.2°	0.0°
C10	N1	C14	C13	1.2°	0.5°
N1	C14	O1	C13	179.0°	179.5°
C14	N1	C9	C5	100.1°	84.7°
C14	N1	C9	H9	19.9°	35.3°
C14	N1	C9	H9A	139.9°	155.3°
C14	N1	C10	C11	2.6°	0.2°
C14	N1	C10	H10	177.4°	179.8°
N1	C14	C13	C12	1.4°	0.5°
N1	C14	C13	H13	178.6°	179.8°
C9	N1	C14	O1	1.5°	0.2°
N1	C9	C5	C4	18.2°	100.1°
N1	C9	C5	H9	120.0°	120.0°
N1	C9	C5	H9A	120.0°	119.9°
N1	C9	C5	C6	165.2°	79.9°
N1	C9	H9	H9A	117.9°	119.9°
C9	N1	C10	C11	178.8°	180.0°
C9	N1	C10	H10	1.2°	0.0°
C9	N1	C14	C13	177.5°	179.7°
O1	C14	C13	C12	179.7°	180.0°
O1	C14	C13	H13	0.4°	0.3°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.5°	0.1°
C2	C3	C4	H4	178.5°	179.9°
C3	C2	C7	C6	1.4°	0.5°
C3	C2	C7	H7	178.6°	179.7°
C7	C2	C3	C4	0.4°	0.3°
C7	C2	C3	H3	179.6°	179.7°
C2	C7	C6	C5	0.5°	0.5°
C2	C7	C6	H7	180.0°	179.8°
C2	C7	C6	C8	178.3°	179.7°
C15	N2	HN2	HN2A	180.0°	179.9°
N2	C15	O2	C11	175.1°	179.9°
N2	C15	C11	C10	179.9°	180.0°
N2	C15	C11	C12	0.9°	0.1°
HN2	N2	C15	O2	0.0°	0.0°
HN2	N2	C15	C11	175.9°	179.9°
HN2A	N2	C15	O2	180.0°	179.9°
HN2A	N2	C15	C11	4.1°	0.0°
O2	C15	C11	C10	4.6°	0.1°
O2	C15	C11	C12	176.4°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C9	179.0°	180.0°
C3	C4	C5	C6	2.4°	0.0°
H3	C3	C4	C5	178.5°	180.0°
H3	C3	C4	H4	1.5°	0.0°
C4	C5	C9	C6	176.6°	180.0°
C4	C5	C6	C7	1.5°	0.2°
C4	C5	C6	C8	179.9°	180.0°
C4	C5	C9	H9	101.8°	19.8°
C4	C5	C9	H9A	138.2°	139.9°
H4	C4	C5	C9	1.0°	0.1°
H4	C4	C5	C6	177.6°	180.0°
C9	C5	C6	C7	178.1°	179.9°
C9	C5	C6	C8	3.3°	0.0°
C5	C9	H9	H9A	117.9°	120.1°
C5	C6	C7	C8	178.7°	179.9°
C5	C6	C7	H7	179.5°	179.8°
C5	C6	C8	H8	89.2°	88.8°
C5	C6	C8	H8A	150.7°	151.2°
C5	C6	C8	H8B	30.7°	31.3°
C6	C5	C9	H9	74.8°	160.1°
C6	C5	C9	H9A	45.2°	40.1°
C7	C6	C8	H8	89.5°	91.1°
C7	C6	C8	H8A	30.6°	28.9°
C7	C6	C8	H8B	150.5°	148.9°
C8	C6	C7	H7	1.7°	0.1°
C6	C8	H8	H8A	120.0°	120.0°
C6	C8	H8	H8B	120.0°	120.0°
C6	C8	H8A	H8B	120.0°	120.0°
H8	C8	H8A	H8B	120.0°	120.1°
C10	C11	C15	C12	179.0°	179.9°
C10	C11	C12	C13	1.3°	0.0°
C10	C11	C12	H12	178.7°	180.0°
H10	C10	C11	C15	0.2°	0.0°
H10	C10	C11	C12	178.8°	180.0°
C15	C11	C12	C13	177.7°	179.9°
C15	C11	C12	H12	2.3°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	2.6°	0.2°
C11	C12	C13	H13	177.4°	180.0°
C12	C13	C14	H13	180.0°	179.7°
H12	C12	C13	C14	177.4°	179.8°
H12	C12	C13	H13	2.6°	0.0°

Definition date:	2010-11-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PN1