WLL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	O21	sing	1.43Å	1.42Å
O21	C17	sing	1.36Å	1.39Å
C17	C18	doub	1.39Å	1.38Å	Aromatic
C17	C16	sing	1.39Å	1.38Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C19	C20	doub	1.38Å	1.39Å	Aromatic
C15	C20	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.51Å	1.51Å
C14	N13	sing	1.46Å	1.44Å
O12	C11	doub	1.21Å	1.22Å
N13	C11	sing	1.35Å	1.36Å
C11	C2	sing	1.48Å	1.49Å
C2	N3	sing	1.37Å	1.37Å
C2	N1	doub	1.31Å	1.31Å
N3	C4	sing	1.35Å	1.36Å
N1	C7	sing	1.34Å	1.34Å
C4	O5	doub	1.22Å	1.22Å
C4	C6	sing	1.48Å	1.44Å
C7	C6	doub	1.40Å	1.37Å	Aromatic
C7	S8	sing	1.76Å	1.73Å	Aromatic
C6	C10	sing	1.40Å	1.42Å	Aromatic
C10	C9	doub	1.33Å	1.38Å	Aromatic
S8	C9	sing	1.76Å	1.72Å	Aromatic
C19	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C18	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.09Å	1.10Å
C22	H8	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
N3	H12	sing	0.97Å	1.00Å
N13	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	O21	C17	110.0°	117.0°
O21	C22	H7	109.5°	109.5°
O21	C22	H8	109.5°	109.4°
O21	C22	H9	109.5°	109.5°
O21	C17	C18	123.7°	120.0°
O21	C17	C16	116.6°	120.1°
C18	C17	C16	119.8°	119.9°
C17	C18	C19	120.6°	119.9°
C17	C18	H3	119.7°	120.0°
C17	C16	C15	119.8°	120.0°
C17	C16	H5	120.1°	120.0°
C18	C19	C20	119.6°	120.0°
C18	C19	H1	120.2°	120.0°
C19	C18	H3	119.7°	120.0°
C16	C15	C20	120.6°	120.0°
C16	C15	C14	119.4°	120.0°
C15	C16	H5	120.1°	120.0°
C19	C20	C15	119.6°	120.2°
C20	C19	H1	120.2°	120.0°
C19	C20	H2	120.2°	120.0°
C20	C15	C14	120.0°	120.0°
C15	C20	H2	120.2°	119.9°
C15	C14	N13	114.8°	109.5°
C15	C14	H10	108.2°	109.5°
C15	C14	H11	108.1°	109.4°
C14	N13	C11	117.9°	120.0°
N13	C14	H10	108.1°	109.5°
N13	C14	H11	108.1°	109.5°
C14	N13	H13	121.1°	120.0°
O12	C11	N13	125.9°	119.9°
O12	C11	C2	120.4°	120.0°
N13	C11	C2	113.4°	120.0°
C11	N13	H13	121.0°	120.0°
C11	C2	N3	113.7°	118.9°
C11	C2	N1	119.8°	118.9°
N3	C2	N1	126.5°	122.3°
C2	N3	C4	122.4°	120.2°
C2	N3	H12	118.8°	120.0°
C2	N1	C7	112.6°	122.4°
N3	C4	O5	124.6°	120.9°
N3	C4	C6	112.6°	118.1°
C4	N3	H12	118.8°	119.9°
N1	C7	C6	126.2°	119.8°
N1	C7	S8	122.8°	131.0°
O5	C4	C6	122.7°	120.9°
C4	C6	C7	119.7°	117.3°
C4	C6	C10	127.4°	129.9°
C6	C7	S8	111.0°	109.2°
C7	C6	C10	112.8°	112.8°
C7	S8	C9	92.3°	91.5°
C6	C10	C9	112.6°	115.7°
C6	C10	H4	123.7°	122.2°
C10	C9	S8	111.3°	110.7°
C9	C10	H4	123.7°	122.1°
C10	C9	H6	124.3°	124.7°
S8	C9	H6	124.4°	124.6°
H7	C22	H8	109.5°	109.4°
H7	C22	H9	109.5°	109.5°
H8	C22	H9	109.4°	109.5°
H10	C14	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	O21	C17	C18	5.5°	0.0°
C22	O21	C17	C16	173.9°	179.4°
O21	C22	H7	H8	120.0°	119.9°
O21	C22	H7	H9	120.0°	120.1°
O21	C22	H8	H9	120.0°	120.0°
O21	C17	C18	C16	179.3°	179.4°
O21	C17	C18	C19	179.9°	180.0°
O21	C17	C16	C15	179.4°	179.7°
O21	C17	C18	H3	0.1°	0.0°
O21	C17	C16	H5	0.6°	0.3°
C17	O21	C22	H7	180.0°	179.9°
C17	O21	C22	H8	60.0°	60.0°
C17	O21	C22	H9	60.0°	60.0°
C17	C18	C19	H3	180.0°	180.0°
C18	C17	C16	C15	0.0°	0.9°
C17	C18	C19	C20	0.6°	0.0°
C17	C18	C19	H1	179.4°	179.7°
C18	C17	C16	H5	180.0°	179.7°
C16	C17	C18	C19	0.8°	0.6°
C17	C16	C15	H5	180.0°	179.4°
C17	C16	C15	C20	1.0°	0.6°
C17	C16	C15	C14	180.0°	180.0°
C16	C17	C18	H3	179.2°	179.4°
C18	C19	C20	H1	180.0°	179.7°
C18	C19	C20	C15	0.4°	0.3°
C18	C19	C20	H2	179.6°	179.7°
C16	C15	C20	C19	1.2°	0.0°
C16	C15	C20	C14	179.0°	179.4°
C16	C15	C14	N13	179.1°	89.9°
C16	C15	C20	H2	178.9°	180.0°
C16	C15	C14	H10	60.1°	150.0°
C16	C15	C14	H11	58.4°	30.0°
C19	C20	C15	H2	180.0°	180.0°
C19	C20	C15	C14	179.8°	179.4°
C20	C19	C18	H3	179.4°	180.0°
C20	C15	C14	N13	0.1°	89.5°
C15	C20	C19	H1	179.6°	180.0°
C20	C15	C16	H5	179.1°	180.0°
C20	C15	C14	H10	120.9°	30.6°
C20	C15	C14	H11	120.6°	150.6°
C15	C14	N13	H10	120.8°	120.0°
C15	C14	N13	H11	120.8°	119.9°
C15	C14	N13	C11	79.4°	180.0°
C14	C15	C20	H2	0.1°	0.6°
C14	C15	C16	H5	0.1°	0.6°
C15	C14	H10	H11	117.6°	119.9°
C15	C14	N13	H13	100.6°	0.1°
C14	N13	C11	O12	1.1°	0.0°
C14	N13	C11	H13	180.0°	180.0°
C14	N13	C11	C2	174.5°	180.0°
N13	C14	H10	H11	117.5°	120.0°
O12	C11	N13	C2	173.4°	180.0°
O12	C11	C2	N3	2.2°	0.0°
O12	C11	C2	N1	176.7°	179.9°
O12	C11	N13	H13	178.9°	180.0°
N13	C11	C2	N3	176.0°	180.0°
N13	C11	C2	N1	2.9°	0.1°
C11	N13	C14	H10	41.4°	60.0°
C11	N13	C14	H11	159.8°	60.1°
C11	C2	N3	N1	178.8°	179.9°
C11	C2	N3	C4	178.8°	180.0°
C11	C2	N1	C7	178.6°	180.0°
C11	C2	N3	H12	1.1°	0.1°
C2	C11	N13	H13	5.5°	0.0°
C2	N3	C4	H12	180.0°	179.9°
N3	C2	N1	C7	0.2°	0.1°
C2	N3	C4	O5	179.6°	179.9°
C2	N3	C4	C6	0.2°	0.1°
N1	C2	N3	C4	0.0°	0.1°
C2	N1	C7	C6	0.2°	0.0°
C2	N1	C7	S8	180.0°	179.7°
N1	C2	N3	H12	180.0°	180.0°
N3	C4	O5	C6	179.7°	179.9°
N3	C4	C6	C7	0.1°	0.0°
N3	C4	C6	C10	179.7°	179.9°
N1	C7	C6	C4	0.1°	0.0°
N1	C7	C6	S8	179.8°	179.7°
N1	C7	C6	C10	180.0°	180.0°
N1	C7	S8	C9	180.0°	180.0°
O5	C4	C6	C7	179.6°	180.0°
O5	C4	C6	C10	0.5°	0.0°
O5	C4	N3	H12	0.4°	0.1°
C4	C6	C7	C10	179.9°	180.0°
C4	C6	C7	S8	179.9°	179.7°
C4	C6	C10	C9	179.9°	180.0°
C4	C6	C10	H4	0.1°	0.4°
C6	C4	N3	H12	179.8°	180.0°
C7	C6	C10	C9	0.2°	0.0°
C6	C7	S8	C9	0.1°	0.3°
C7	C6	C10	H4	179.8°	179.7°
S8	C7	C6	C10	0.2°	0.3°
C7	S8	C9	C10	0.0°	0.3°
C7	S8	C9	H6	180.0°	179.6°
C6	C10	C9	H4	180.0°	179.7°
C6	C10	C9	S8	0.1°	0.3°
C6	C10	C9	H6	179.9°	179.7°
C10	C9	S8	H6	180.0°	180.0°
S8	C9	C10	H4	179.9°	179.9°
H1	C19	C20	H2	0.4°	0.0°
H1	C19	C18	H3	0.6°	0.3°
H4	C10	C9	H6	0.1°	0.0°
H7	C22	H8	H9	120.0°	120.0°
H10	C14	N13	H13	138.6°	120.0°
H11	C14	N13	H13	20.2°	120.0°

Release date:	2014-09-24
Definition date:	2013-01-22
Last modified:	2014-09-19
Release status:	REL
Processing site:	PDBJ
Derived from:	3W4L