4CD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C4	sing	1.47Å	1.49Å
N1	C3	sing	1.47Å	1.47Å
N1	C18	sing	1.35Å	1.42Å
C4	C5	sing	1.51Å	1.56Å
C4	C1	sing	1.54Å	1.54Å
C5	C6	doub	1.38Å	1.45Å	Aromatic
C5	C10	sing	1.38Å	1.45Å	Aromatic
C6	C7	sing	1.38Å	1.42Å	Aromatic
C7	C8	doub	1.38Å	1.41Å	Aromatic
C8	C9	sing	1.38Å	1.41Å	Aromatic
C10	C9	doub	1.38Å	1.43Å	Aromatic
C10	C11	sing	1.51Å	1.51Å
C13	C12	doub	1.40Å	1.43Å	Aromatic
C13	C14	sing	1.38Å	1.42Å	Aromatic
C15	C14	doub	1.39Å	1.42Å	Aromatic
C15	C16	sing	1.39Å	1.42Å	Aromatic
C15	O2	sing	1.36Å	1.37Å
C17	C12	sing	1.40Å	1.42Å	Aromatic
C17	C16	doub	1.38Å	1.42Å	Aromatic
C17	O1	sing	1.36Å	1.35Å
C1	C2	sing	1.55Å	1.53Å
C2	C3	sing	1.55Å	1.52Å
C12	C18	sing	1.47Å	1.50Å
C14	CL1	sing	1.74Å	1.72Å
C18	O3	doub	1.22Å	1.23Å
C4	H4	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
O1	HO1	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N1	C3	110.9°	108.7°
C4	N1	C18	129.8°	125.6°
N1	C4	C5	115.4°	109.9°
N1	C4	C1	103.2°	107.2°
N1	C4	H4	110.2°	109.9°
C3	N1	C18	119.2°	125.7°
N1	C3	C2	106.5°	104.9°
N1	C3	H3	110.5°	110.3°
N1	C3	H3A	110.5°	110.3°
N1	C18	C12	120.7°	120.0°
N1	C18	O3	123.3°	120.0°
C5	C4	C1	110.7°	109.9°
C4	C5	C6	121.3°	120.0°
C4	C5	C10	121.0°	120.0°
C5	C4	H4	102.7°	109.9°
C4	C1	C2	105.3°	103.0°
C1	C4	H4	115.0°	110.0°
C4	C1	H1	110.9°	110.7°
C4	C1	H1A	110.9°	110.7°
C6	C5	C10	117.6°	120.0°
C5	C6	C7	121.4°	120.0°
C5	C6	H6	119.3°	120.0°
C5	C10	C9	119.5°	120.0°
C5	C10	C11	123.1°	120.0°
C6	C7	C8	120.1°	120.0°
C7	C6	H6	119.3°	120.0°
C6	C7	H7	120.0°	120.0°
C7	C8	C9	120.1°	120.0°
C8	C7	H7	119.9°	120.1°
C7	C8	H8	120.0°	120.0°
C8	C9	C10	121.2°	120.0°
C9	C8	H8	120.0°	120.0°
C8	C9	H9	119.4°	119.9°
C9	C10	C11	117.3°	120.0°
C10	C9	H9	119.4°	120.0°
C10	C11	H11	109.5°	109.5°
C10	C11	H11A	109.5°	109.5°
C10	C11	H11B	109.4°	109.5°
C12	C13	C14	120.3°	120.0°
C13	C12	C17	119.3°	119.7°
C13	C12	C18	120.1°	120.2°
C12	C13	H13	119.8°	120.0°
C13	C14	C15	119.8°	120.2°
C13	C14	CL1	118.6°	119.9°
C14	C13	H13	119.9°	120.0°
C14	C15	C16	120.2°	120.3°
C14	C15	O2	120.3°	119.9°
C15	C14	CL1	121.6°	119.9°
C16	C15	O2	119.5°	119.9°
C15	C16	C17	119.9°	120.1°
C15	C16	H16	120.1°	120.0°
C15	O2	HO2	109.5°	114.1°
C12	C17	C16	120.6°	119.8°
C12	C17	O1	122.8°	120.1°
C17	C12	C18	120.6°	120.1°
C16	C17	O1	116.6°	120.1°
C17	C16	H16	120.1°	120.0°
C17	O1	HO1	109.5°	114.0°
C1	C2	C3	104.2°	101.6°
C2	C1	H1	110.9°	110.7°
C2	C1	H1A	110.9°	110.8°
C1	C2	H2	111.3°	111.0°
C1	C2	H2A	111.3°	111.0°
C3	C2	H2	111.3°	111.0°
C3	C2	H2A	111.3°	111.0°
C2	C3	H3	110.5°	110.4°
C2	C3	H3A	110.5°	110.4°
C12	C18	O3	116.0°	120.0°
H1	C1	H1A	108.0°	110.8°
H2	C2	H2A	107.6°	110.9°
H3	C3	H3A	108.4°	110.4°
H11	C11	H11A	109.4°	109.4°
H11	C11	H11B	109.5°	109.4°
H11A	C11	H11B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N1	C3	C18	176.4°	179.8°
N1	C4	C5	C1	116.8°	117.8°
N1	C4	C5	H4	120.0°	121.1°
N1	C4	C1	H4	120.1°	119.5°
N1	C4	C5	C6	26.2°	24.9°
N1	C4	C5	C10	153.6°	155.3°
N1	C4	C1	C2	28.8°	22.2°
C4	N1	C3	C2	3.6°	24.1°
C4	N1	C18	C12	3.8°	176.0°
C4	N1	C18	O3	175.2°	4.0°
N1	C4	C1	H1	91.2°	140.6°
N1	C4	C1	H1A	148.8°	96.2°
C4	N1	C3	H3	123.7°	94.8°
C4	N1	C3	H3A	116.4°	143.0°
C3	N1	C4	C5	105.2°	118.3°
C3	N1	C4	C1	15.7°	1.0°
N1	C3	C2	C1	21.7°	37.0°
N1	C3	C2	H3	120.0°	118.8°
N1	C3	C2	H3A	120.0°	118.8°
C3	N1	C18	C12	179.5°	4.2°
C3	N1	C18	O3	0.4°	175.7°
C3	N1	C4	H4	139.0°	120.6°
N1	C3	C2	H2	141.7°	81.1°
N1	C3	C2	H2A	98.3°	155.1°
N1	C3	H3	H3A	121.2°	122.2°
C18	N1	C4	C5	78.9°	61.4°
C18	N1	C4	C1	160.3°	179.2°
N1	C18	C12	C13	73.7°	36.0°
N1	C18	C12	C17	106.3°	144.0°
C18	N1	C3	C2	179.9°	156.1°
N1	C18	C12	O3	179.1°	180.0°
C18	N1	C4	H4	36.9°	59.6°
C18	N1	C3	H3	59.9°	85.0°
C18	N1	C3	H3A	60.0°	37.2°
C5	C4	C1	H4	115.8°	121.1°
C4	C5	C6	C10	179.7°	179.8°
C4	C5	C6	C7	179.7°	180.0°
C4	C5	C10	C9	179.7°	179.7°
C4	C5	C10	C11	0.2°	0.1°
C5	C4	C1	C2	95.3°	141.6°
C4	C5	C6	H6	0.3°	0.1°
C5	C4	C1	H1	144.7°	100.0°
C5	C4	C1	H1A	24.7°	23.2°
C1	C4	C5	C6	90.6°	92.9°
C1	C4	C5	C10	89.7°	87.0°
C4	C1	C2	H1	120.0°	118.3°
C4	C1	C2	H1A	120.0°	118.3°
C4	C1	C2	C3	31.3°	35.5°
C4	C1	H1	H1A	121.7°	123.2°
C4	C1	C2	H2	151.3°	82.6°
C4	C1	C2	H2A	88.7°	153.5°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.0°	0.1°
C6	C5	C10	C9	0.0°	0.4°
C6	C5	C10	C11	179.9°	179.7°
C6	C5	C4	H4	146.2°	146.0°
C5	C6	C7	H7	180.0°	180.0°
C10	C5	C6	C7	0.0°	0.2°
C5	C10	C9	C8	0.0°	0.4°
C5	C10	C9	C11	179.9°	179.8°
C10	C5	C4	H4	33.6°	34.2°
C10	C5	C6	H6	180.0°	179.8°
C5	C10	C9	H9	180.0°	179.8°
C5	C10	C11	H11	90.0°	90.0°
C5	C10	C11	H11A	150.1°	150.0°
C5	C10	C11	H11B	30.1°	29.9°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.1°
C6	C7	C8	H8	180.0°	179.9°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.2°
C8	C7	C6	H6	179.9°	180.0°
C7	C8	C9	H9	180.0°	180.0°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	C11	179.9°	179.7°
C9	C8	C7	H7	180.0°	180.0°
C10	C9	C8	H8	180.0°	179.8°
C9	C10	C11	H11	89.9°	89.8°
C9	C10	C11	H11A	30.0°	30.2°
C9	C10	C11	H11B	150.0°	150.2°
C11	C10	C9	H9	0.1°	0.1°
C10	C11	H11	H11A	120.0°	120.0°
C10	C11	H11	H11B	120.0°	120.0°
C10	C11	H11A	H11B	120.0°	120.1°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	C15	0.1°	0.1°
C13	C12	C17	C18	180.0°	180.0°
C13	C12	C17	C16	0.6°	0.0°
C13	C12	C17	O1	179.6°	180.0°
C12	C13	C14	CL1	179.9°	180.0°
C13	C12	C18	O3	107.2°	144.0°
C13	C14	C15	CL1	180.0°	179.9°
C13	C14	C15	C16	0.3°	0.1°
C13	C14	C15	O2	179.6°	180.0°
C14	C13	C12	C17	0.5°	0.0°
C14	C13	C12	C18	179.5°	180.0°
C14	C15	C16	O2	179.9°	179.9°
C14	C15	C16	C17	0.2°	0.1°
C15	C14	C13	H13	180.0°	179.7°
C14	C15	C16	H16	179.8°	180.0°
C14	C15	O2	HO2	180.0°	90.0°
C15	C16	C17	C12	0.2°	0.1°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	O1	180.0°	180.0°
C16	C15	C14	CL1	179.7°	180.0°
C16	C15	O2	HO2	0.1°	90.0°
O2	C15	C16	C17	179.7°	180.0°
O2	C15	C14	CL1	0.4°	0.0°
O2	C15	C16	H16	0.3°	0.1°
C12	C17	C16	O1	179.8°	179.9°
C17	C12	C18	O3	72.8°	36.0°
C17	C12	C13	H13	179.5°	179.7°
C12	C17	C16	H16	179.8°	179.9°
C12	C17	O1	HO1	180.0°	90.0°
C16	C17	C12	C18	179.4°	180.0°
C16	C17	O1	HO1	0.2°	90.1°
O1	C17	C12	C18	0.4°	0.0°
O1	C17	C16	H16	0.1°	0.1°
C1	C2	C3	H2	120.0°	118.1°
C1	C2	C3	H2A	120.0°	118.0°
C2	C1	C4	H4	148.9°	97.3°
C2	C1	H1	H1A	121.7°	123.3°
C1	C2	H2	H2A	122.1°	123.9°
C1	C2	C3	H3	141.7°	81.8°
C1	C2	C3	H3A	98.3°	155.8°
C3	C2	C1	H1	88.7°	153.8°
C3	C2	C1	H1A	151.3°	82.8°
C3	C2	H2	H2A	122.1°	123.9°
C2	C3	H3	H3A	121.2°	122.4°
C18	C12	C13	H13	0.5°	0.3°
CL1	C14	C13	H13	0.0°	0.2°
H4	C4	C1	H1	28.9°	21.1°
H4	C4	C1	H1A	91.1°	144.3°
H6	C6	C7	H7	0.0°	0.1°
H7	C7	C8	H8	0.0°	0.0°
H8	C8	C9	H9	0.0°	0.0°
H1	C1	C2	H2	31.3°	35.8°
H1	C1	C2	H2A	151.3°	88.2°
H1A	C1	C2	H2	88.7°	159.1°
H1A	C1	C2	H2A	31.3°	35.2°
H2	C2	C3	H3	98.3°	160.1°
H2	C2	C3	H3A	21.7°	37.7°
H2A	C2	C3	H3	21.7°	36.2°
H2A	C2	C3	H3A	141.6°	86.1°
H11	C11	H11A	H11B	120.0°	120.0°

Definition date:	2009-10-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3K97