4KD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C16	doub	1.38Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.42Å	Aromatic
C5	C4	sing	1.51Å	1.52Å
C5	N	sing	1.47Å	1.45Å
C16	C17	sing	1.39Å	1.41Å	Aromatic
O	C9	doub	1.22Å	1.24Å
C4	C8	doub	1.38Å	1.42Å	Aromatic
N	C9	sing	1.35Å	1.33Å
N	C6	sing	1.47Å	1.45Å
C9	C10	sing	1.48Å	1.50Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C8	C18	sing	1.39Å	1.41Å	Aromatic
C8	C7	sing	1.51Å	1.48Å
C6	C7	sing	1.53Å	1.49Å
C10	C11	doub	1.40Å	1.41Å	Aromatic
C10	C15	sing	1.40Å	1.35Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C14	C13	sing	1.38Å	1.41Å	Aromatic
C13	S	sing	1.76Å	1.70Å
N1	S	sing	1.66Å	1.59Å
O1	S	doub	1.42Å	1.46Å
S	O2	doub	1.42Å	1.43Å
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
N1	H13	sing	0.97Å	1.00Å
C18	H14	sing	1.08Å	1.08Å
C17	O4	sing	1.36Å	1.03Å
C16	O3	sing	1.36Å	1.03Å
O4	C1	sing	1.43Å	27.79Å
O3	C2	sing	1.43Å	26.05Å
C1	H15	sing	1.09Å	0.00Å
C1	H16	sing	1.09Å	0.00Å
C1	H17	sing	1.09Å	0.00Å
C2	H18	sing	1.09Å	0.00Å
C2	H19	sing	1.09Å	0.00Å
C2	H20	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C3	C4	119.4°	120.5°
C3	C16	C17	120.8°	119.6°
C16	C3	H1	120.3°	119.8°
C3	C16	O3	119.6°	120.2°
C3	C4	C5	117.5°	117.7°
C3	C4	C8	118.7°	120.0°
C4	C3	H1	120.3°	119.8°
C4	C5	N	107.7°	109.7°
C5	C4	C8	123.7°	122.3°
C4	C5	H2	109.9°	109.4°
C4	C5	H3	109.9°	109.4°
C5	N	C9	119.4°	121.3°
C5	N	C6	115.4°	117.4°
N	C5	H2	109.9°	109.4°
N	C5	H3	109.9°	109.4°
C16	C17	C18	120.8°	119.7°
C16	C17	O4	119.6°	120.2°
C17	C16	O3	119.6°	120.2°
O	C9	N	123.3°	120.0°
O	C9	C10	115.8°	120.0°
C4	C8	C18	121.6°	119.6°
C4	C8	C7	121.8°	122.8°
C9	N	C6	125.1°	121.3°
N	C9	C10	121.0°	120.0°
N	C6	C7	113.5°	107.9°
N	C6	H4	108.4°	109.8°
N	C6	H5	108.5°	109.8°
C9	C10	C11	120.6°	120.1°
C9	C10	C15	119.0°	120.2°
C17	C18	C8	118.7°	120.6°
C17	C18	H14	120.6°	119.7°
C18	C17	O4	119.6°	120.2°
C18	C8	C7	116.6°	117.5°
C8	C18	H14	120.6°	119.7°
C8	C7	C6	109.0°	110.9°
C8	C7	H6	109.6°	109.2°
C8	C7	H7	109.6°	109.1°
C7	C6	H4	108.4°	109.8°
C7	C6	H5	108.5°	109.7°
C6	C7	H6	109.6°	109.2°
C6	C7	H7	109.6°	109.2°
C11	C10	C15	120.3°	119.7°
C10	C11	C12	117.9°	119.9°
C10	C11	H8	121.0°	120.1°
C10	C15	C14	119.1°	119.9°
C10	C15	H10	120.4°	120.1°
C11	C12	C13	124.0°	120.1°
C12	C11	H8	121.1°	120.0°
C11	C12	H9	118.0°	119.9°
C15	C14	C13	124.5°	120.1°
C14	C15	H10	120.4°	120.1°
C15	C14	H11	117.7°	119.9°
C12	C13	C14	114.0°	120.3°
C12	C13	S	125.8°	119.9°
C13	C12	H9	118.0°	119.9°
C14	C13	S	120.2°	119.8°
C13	C14	H11	117.7°	120.0°
C13	S	N1	104.9°	107.2°
C13	S	O1	103.7°	106.4°
C13	S	O2	108.9°	106.4°
N1	S	O1	111.0°	106.4°
N1	S	O2	111.6°	106.4°
S	N1	H12	109.5°	120.0°
S	N1	H13	109.4°	120.0°
O1	S	O2	115.8°	123.2°
H2	C5	H3	109.5°	109.5°
H4	C6	H5	109.5°	109.8°
H6	C7	H7	109.5°	109.2°
H12	N1	H13	109.5°	120.0°
C17	O4	C1	28.2°	117.0°
C16	O3	C2	78.1°	117.0°
O4	C1	H15	90.0°	109.5°
O4	C1	H16	90.0°	109.4°
O4	C1	H17	90.0°	109.5°
O3	C2	H18	90.0°	109.5°
O3	C2	H19	90.0°	109.5°
O3	C2	H20	90.0°	109.4°
H15	C1	H16	90.0°	109.5°
H15	C1	H17	90.0°	109.5°
H16	C1	H17	90.0°	109.4°
H18	C2	H19	90.0°	109.5°
H18	C2	H20	90.0°	109.5°
H19	C2	H20	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C3	C4	H1	180.0°	179.8°
C16	C3	C4	C5	179.8°	178.8°
C3	C16	C17	O3	180.0°	180.0°
C16	C3	C4	C8	2.4°	0.6°
C3	C16	C17	C18	0.6°	0.3°
C3	C16	C17	O4	179.4°	179.7°
C3	C16	O3	C2	20.8°	0.0°
C3	C4	C5	C8	177.3°	179.4°
C3	C4	C5	N	164.8°	168.7°
C4	C3	C16	C17	1.0°	0.1°
C3	C4	C8	C18	2.3°	0.9°
C3	C4	C8	C7	177.1°	178.5°
C3	C4	C5	H2	45.1°	71.3°
C3	C4	C5	H3	75.5°	48.7°
C4	C3	C16	O3	179.0°	180.0°
C4	C5	N	H2	119.7°	120.0°
C4	C5	N	H3	119.7°	120.1°
C4	C5	N	C9	132.1°	135.6°
C4	C5	N	C6	43.8°	44.4°
C5	C4	C8	C18	179.5°	178.5°
C5	C4	C8	C7	0.2°	2.1°
C5	C4	C3	H1	0.2°	1.4°
C4	C5	H2	H3	120.8°	119.9°
C5	N	C9	O	9.3°	176.4°
N	C5	C4	C8	12.5°	11.9°
C5	N	C9	C6	175.5°	180.0°
C5	N	C9	C10	170.0°	3.6°
C5	N	C6	C7	66.3°	64.1°
N	C5	H2	H3	120.9°	119.9°
C5	N	C6	H4	173.2°	176.3°
C5	N	C6	H5	54.3°	55.5°
C16	C17	C18	O4	180.0°	180.0°
C16	C17	C18	C8	0.7°	0.0°
C17	C16	C3	H1	179.0°	179.8°
C16	C17	C18	H14	179.3°	180.0°
C16	C17	O4	C1	42.8°	180.0°
C17	C16	O3	C2	159.2°	180.0°
O	C9	N	C10	179.2°	179.9°
O	C9	N	C6	166.3°	3.7°
O	C9	C10	C11	127.9°	44.7°
O	C9	C10	C15	48.8°	135.0°
C4	C8	C18	C17	0.7°	0.5°
C4	C8	C18	C7	179.4°	179.4°
C4	C8	C7	C6	16.7°	20.6°
C8	C4	C3	H1	177.6°	179.2°
C8	C4	C5	H2	132.2°	108.1°
C8	C4	C5	H3	107.2°	131.9°
C4	C8	C7	H6	136.6°	141.0°
C4	C8	C7	H7	103.2°	99.7°
C4	C8	C18	H14	179.3°	179.4°
C9	N	C6	C7	109.4°	115.9°
N	C9	C10	C11	51.4°	135.4°
N	C9	C10	C15	131.9°	44.9°
C9	N	C5	H2	12.4°	104.4°
C9	N	C5	H3	108.2°	15.5°
C9	N	C6	H4	11.1°	3.7°
C9	N	C6	H5	129.9°	124.6°
C6	N	C9	C10	14.5°	176.4°
N	C6	C7	C8	47.4°	47.6°
N	C6	C7	H4	120.6°	119.6°
N	C6	C7	H5	120.6°	119.7°
C6	N	C5	H2	163.6°	75.6°
C6	N	C5	H3	75.8°	164.5°
N	C6	H4	H5	118.2°	120.9°
N	C6	C7	H6	167.3°	167.9°
N	C6	C7	H7	72.5°	72.7°
C9	C10	C11	C15	176.6°	179.7°
C9	C10	C11	C12	178.7°	180.0°
C9	C10	C15	C14	176.0°	179.9°
C9	C10	C11	H8	1.3°	0.1°
C9	C10	C15	H10	4.0°	0.0°
C17	C18	C8	H14	180.0°	180.0°
C17	C18	C8	C7	178.7°	178.9°
C18	C17	C16	O3	179.4°	179.7°
C18	C17	O4	C1	137.2°	0.0°
C18	C8	C7	C6	163.9°	160.0°
C18	C8	C7	H6	44.0°	39.6°
C18	C8	C7	H7	76.1°	79.7°
C8	C18	C17	O4	179.2°	179.9°
C8	C7	C6	H6	119.9°	120.4°
C8	C7	C6	H7	119.9°	120.3°
C8	C7	C6	H4	168.0°	167.2°
C8	C7	C6	H5	73.2°	72.1°
C8	C7	H6	H7	120.2°	119.3°
C7	C8	C18	H14	1.3°	1.1°
C7	C6	H4	H5	118.2°	120.7°
C6	C7	H6	H7	120.2°	119.3°
C10	C11	C12	H8	180.0°	179.9°
C11	C10	C15	C14	0.7°	0.3°
C10	C11	C12	C13	3.3°	0.1°
C10	C11	C12	H9	176.7°	180.0°
C11	C10	C15	H10	179.3°	179.7°
C15	C10	C11	C12	2.1°	0.3°
C10	C15	C14	H10	180.0°	179.9°
C10	C15	C14	C13	2.7°	0.0°
C15	C10	C11	H8	177.9°	179.8°
C10	C15	C14	H11	177.3°	180.0°
C11	C12	C13	H9	180.0°	179.9°
C11	C12	C13	C14	1.4°	0.2°
C11	C12	C13	S	178.2°	180.0°
C15	C14	C13	C12	1.7°	0.3°
C15	C14	C13	H11	180.0°	180.0°
C15	C14	C13	S	178.8°	179.9°
C12	C13	C14	S	179.6°	179.8°
C12	C13	S	N1	27.7°	90.1°
C12	C13	S	O1	144.2°	156.5°
C12	C13	S	O2	91.9°	23.5°
C13	C12	C11	H8	176.7°	179.9°
C12	C13	C14	H11	178.4°	179.8°
C14	C13	S	N1	151.8°	89.8°
C14	C13	S	O1	35.3°	23.7°
C14	C13	S	O2	88.6°	156.7°
C14	C13	C12	H9	178.6°	179.7°
C13	C14	C15	H10	177.3°	180.0°
C13	S	N1	O1	111.4°	113.5°
C13	S	N1	O2	117.8°	113.6°
C13	S	O1	O2	119.3°	123.0°
S	C13	C12	H9	1.8°	0.1°
S	C13	C14	H11	1.2°	0.1°
C13	S	N1	H12	180.0°	150.0°
C13	S	N1	H13	60.0°	30.0°
N1	S	O1	O2	128.6°	122.9°
S	N1	H12	H13	120.0°	179.9°
O1	S	N1	H12	68.6°	36.5°
O1	S	N1	H13	51.4°	143.5°
O2	S	N1	H12	62.2°	96.4°
O2	S	N1	H13	177.8°	83.6°
H1	C3	C16	O3	1.0°	0.2°
H4	C6	C7	H6	72.1°	72.5°
H4	C6	C7	H7	48.0°	46.9°
H5	C6	C7	H6	46.7°	48.3°
H5	C6	C7	H7	166.9°	167.7°
H8	C11	C12	H9	3.3°	0.1°
H10	C15	C14	H11	2.7°	0.1°
H14	C18	C17	O4	0.7°	0.0°
O4	C17	C16	O3	0.6°	0.3°
C17	O4	C1	H15	90.0°	60.0°
C17	O4	C1	H16	90.0°	180.0°
C17	O4	C1	H17	90.0°	60.0°
C16	O3	C2	H18	90.0°	60.0°
C16	O3	C2	H19	90.0°	60.0°
C16	O3	C2	H20	90.0°	180.0°
O4	C1	H15	H16	90.0°	120.0°
O4	C1	H15	H17	90.0°	120.1°
O4	C1	H16	H17	90.0°	120.0°
O3	C2	H18	H19	90.0°	120.0°
O3	C2	H18	H20	90.0°	119.9°
O3	C2	H19	H20	90.0°	120.0°
H15	C1	H16	H17	90.0°	120.0°
H18	C2	H19	H20	90.0°	120.0°

Release date:	2015-08-26
Definition date:	2015-03-27
Last modified:	2015-08-21
Release status:	REL
Processing site:	RCSB
Derived from:	4Z1N