O23

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C1	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.52Å
C1	N	sing	1.47Å	1.46Å
N	C	sing	1.35Å	1.34Å
O	C	doub	1.22Å	1.23Å
C	C4	sing	1.48Å	1.51Å
C4	C9	doub	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.40Å	1.40Å	Aromatic
C9	C8	sing	1.37Å	1.40Å	Aromatic
C5	C6	doub	1.36Å	1.40Å	Aromatic
C8	C7	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.40Å	1.40Å	Aromatic
C7	C10	sing	1.47Å	1.50Å
C10	N2	sing	1.37Å	1.35Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C13	N2	sing	1.37Å	1.36Å	Aromatic
C13	C14	doub	1.35Å	1.41Å	Aromatic
N2	C12	sing	1.37Å	1.35Å	Aromatic
C11	N1	sing	1.33Å	1.35Å	Aromatic
C14	N3	sing	1.34Å	1.36Å	Aromatic
C12	N1	doub	1.32Å	1.36Å	Aromatic
C12	C15	sing	1.42Å	1.50Å	Aromatic
N3	C15	doub	1.32Å	1.35Å	Aromatic
C15	N4	sing	1.39Å	1.35Å
N4	C16	sing	1.46Å	1.45Å
C16	C17	sing	1.51Å	1.51Å
C17	C18	doub	1.33Å	1.39Å	Aromatic
C17	S	sing	1.76Å	1.74Å	Aromatic
C18	C19	sing	1.38Å	1.40Å	Aromatic
S	C20	sing	1.76Å	1.74Å	Aromatic
C19	C20	doub	1.33Å	1.40Å	Aromatic
N	H1	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
N4	H14	sing	0.97Å	1.00Å
C16	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C20	H17	sing	1.08Å	1.08Å
C19	H18	sing	1.08Å	1.08Å
C18	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C3	C2	59.7°	60.0°
C3	C1	C2	60.1°	60.0°
C3	C1	N	112.4°	117.5°
C3	C1	H2	119.5°	117.6°
C1	C3	H3	120.0°	117.5°
C1	C3	H4	120.0°	117.5°
C3	C2	C1	60.1°	60.0°
C2	C3	H3	120.0°	117.5°
C2	C3	H4	120.0°	117.5°
C3	C2	H5	120.0°	117.5°
C3	C2	H6	120.0°	117.5°
C2	C1	N	108.9°	117.5°
C2	C1	H2	119.6°	117.5°
C1	C2	H5	120.0°	117.5°
C1	C2	H6	119.9°	117.5°
C1	N	C	119.3°	120.0°
C1	N	H1	120.4°	120.0°
N	C1	H2	121.1°	115.5°
N	C	O	120.7°	120.0°
N	C	C4	120.4°	120.0°
C	N	H1	120.3°	120.0°
O	C	C4	118.9°	120.0°
C	C4	C9	120.2°	120.0°
C	C4	C5	120.2°	120.0°
C9	C4	C5	119.6°	120.0°
C4	C9	C8	120.0°	120.0°
C4	C9	H7	120.0°	120.0°
C4	C5	C6	120.1°	120.0°
C4	C5	H10	120.0°	120.0°
C9	C8	C7	120.8°	120.0°
C8	C9	H7	120.0°	120.0°
C9	C8	H8	119.6°	120.0°
C5	C6	C7	120.7°	120.0°
C5	C6	H9	119.6°	120.0°
C6	C5	H10	119.9°	120.1°
C8	C7	C6	118.9°	120.0°
C8	C7	C10	118.4°	120.0°
C7	C8	H8	119.6°	120.0°
C6	C7	C10	122.7°	120.1°
C7	C6	H9	119.7°	120.0°
C7	C10	N2	120.5°	126.7°
C7	C10	C11	129.4°	126.7°
N2	C10	C11	110.1°	106.6°
C10	N2	C13	135.1°	133.6°
C10	N2	C12	106.0°	107.1°
C10	C11	N1	105.6°	108.2°
C10	C11	H13	127.2°	125.9°
N2	C13	C14	121.6°	119.9°
C13	N2	C12	118.9°	119.3°
N2	C13	H11	119.2°	120.0°
C13	C14	N3	121.4°	121.3°
C14	C13	H11	119.2°	120.0°
C13	C14	H12	119.3°	119.4°
N2	C12	N1	109.8°	108.5°
N2	C12	C15	119.8°	118.7°
C11	N1	C12	108.6°	109.6°
N1	C11	H13	127.2°	125.9°
C14	N3	C15	119.2°	121.3°
N3	C14	H12	119.3°	119.4°
N1	C12	C15	130.5°	132.8°
C12	C15	N3	119.2°	119.5°
C12	C15	N4	118.5°	120.2°
N3	C15	N4	122.4°	120.2°
C15	N4	C16	122.2°	120.0°
C15	N4	H14	106.2°	120.0°
N4	C16	C17	110.9°	109.5°
C16	N4	H14	106.2°	120.0°
N4	C16	H15	109.1°	109.4°
N4	C16	H16	109.1°	109.5°
C16	C17	C18	133.2°	125.2°
C16	C17	S	116.8°	125.2°
C17	C16	H15	109.1°	109.5°
C17	C16	H16	109.1°	109.5°
C18	C17	S	109.9°	109.6°
C17	C18	C19	112.0°	114.9°
C17	C18	H19	124.0°	122.5°
C17	S	C20	94.4°	91.0°
C18	C19	C20	116.7°	114.9°
C18	C19	H18	121.6°	122.6°
C19	C18	H19	124.0°	122.6°
S	C20	C19	107.1°	109.6°
S	C20	H17	126.5°	125.2°
C19	C20	H17	126.4°	125.2°
C20	C19	H18	121.7°	122.6°
H3	C3	H4	109.5°	115.6°
H5	C2	H6	109.5°	115.5°
H15	C16	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C3	C2	H3	109.4°	107.5°
C1	C3	C2	H4	109.4°	107.5°
C3	C1	C2	N	105.5°	107.5°
C3	C1	C2	H2	109.1°	107.6°
C3	C1	N	H2	150.5°	145.8°
C3	C1	N	C	155.0°	136.4°
C3	C1	N	H1	25.0°	43.6°
C1	C3	H3	H4	144.9°	145.7°
C1	C3	C2	H5	109.5°	107.5°
C1	C3	C2	H6	109.5°	107.5°
C2	C3	H3	H4	144.9°	145.7°
C3	C2	H5	H6	144.7°	145.6°
C2	C1	N	H2	144.8°	145.6°
C2	C1	N	C	90.3°	155.0°
C2	C1	N	H1	89.7°	25.1°
C1	C2	H5	H6	144.7°	145.7°
C1	N	C	H1	180.0°	179.9°
C1	N	C	O	6.0°	0.1°
C1	N	C	C4	173.9°	179.7°
N	C1	C3	H3	150.9°	145.0°
N	C1	C3	H4	9.7°	0.0°
N	C1	C2	H5	145.0°	0.1°
N	C1	C2	H6	4.0°	145.0°
N	C	O	C4	179.9°	179.8°
N	C	C4	C9	30.1°	179.8°
N	C	C4	C5	150.4°	0.5°
C	N	C1	H2	54.5°	9.4°
O	C	C4	C9	149.8°	0.0°
O	C	C4	C5	29.7°	179.7°
O	C	N	H1	174.0°	180.0°
C	C4	C9	C5	179.6°	179.7°
C	C4	C9	C8	179.9°	180.0°
C	C4	C5	C6	179.5°	179.7°
C4	C	N	H1	6.1°	0.2°
C	C4	C9	H7	0.1°	0.0°
C	C4	C5	H10	0.5°	0.0°
C4	C9	C8	H7	180.0°	180.0°
C9	C4	C5	C6	0.1°	0.6°
C4	C9	C8	C7	0.2°	0.0°
C4	C9	C8	H8	179.8°	179.9°
C9	C4	C5	H10	179.9°	179.7°
C5	C4	C9	C8	0.3°	0.3°
C4	C5	C6	H10	180.0°	179.7°
C4	C5	C6	C7	1.1°	0.6°
C5	C4	C9	H7	179.7°	179.8°
C4	C5	C6	H9	179.0°	179.7°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	C6	1.2°	0.0°
C9	C8	C7	C10	179.7°	180.0°
C5	C6	C7	C8	1.6°	0.3°
C5	C6	C7	H9	180.0°	179.7°
C5	C6	C7	C10	179.9°	179.8°
C8	C7	C6	C10	178.5°	180.0°
C8	C7	C10	N2	146.3°	158.3°
C8	C7	C10	C11	32.2°	21.5°
C7	C8	C9	H7	179.8°	180.0°
C8	C7	C6	H9	178.4°	180.0°
C6	C7	C10	N2	35.2°	21.7°
C6	C7	C10	C11	146.3°	158.6°
C6	C7	C8	H8	178.9°	179.9°
C7	C6	C5	H10	178.9°	179.7°
C7	C10	N2	C11	178.7°	179.8°
C7	C10	N2	C13	0.8°	0.0°
C7	C10	N2	C12	179.5°	180.0°
C7	C10	C11	N1	179.0°	179.8°
C10	C7	C8	H8	0.3°	0.1°
C10	C7	C6	H9	0.0°	0.1°
C7	C10	C11	H13	0.9°	0.1°
C10	N2	C13	C12	179.7°	180.0°
C10	N2	C13	C14	179.5°	180.0°
N2	C10	C11	N1	0.5°	0.4°
C10	N2	C12	N1	0.9°	0.0°
C10	N2	C12	C15	179.3°	180.0°
C10	N2	C13	H11	0.5°	0.1°
N2	C10	C11	H13	179.5°	179.7°
C11	C10	N2	C13	179.5°	179.8°
C11	C10	N2	C12	0.8°	0.2°
C10	C11	N1	H13	180.0°	180.0°
C10	C11	N1	C12	0.1°	0.4°
N2	C13	C14	H11	180.0°	180.0°
N2	C13	C14	N3	0.0°	0.0°
C13	N2	C12	N1	179.4°	180.0°
C13	N2	C12	C15	0.4°	0.0°
N2	C13	C14	H12	180.0°	180.0°
C14	C13	N2	C12	0.1°	0.0°
C13	C14	N3	H12	180.0°	180.0°
C13	C14	N3	C15	0.1°	0.0°
N2	C12	N1	C11	0.6°	0.2°
N2	C12	N1	C15	179.8°	180.0°
N2	C12	C15	N3	0.6°	0.0°
N2	C12	C15	N4	179.7°	180.0°
C12	N2	C13	H11	179.9°	180.0°
C11	N1	C12	C15	179.6°	179.7°
C14	N3	C15	C12	0.4°	0.0°
C14	N3	C15	N4	179.5°	179.9°
N3	C14	C13	H11	180.0°	180.0°
N1	C12	C15	N3	179.2°	180.0°
N1	C12	C15	N4	0.1°	0.1°
C12	N1	C11	H13	179.9°	179.6°
C12	C15	N3	N4	179.1°	180.0°
C12	C15	N4	C16	176.0°	180.0°
C12	C15	N4	H14	54.2°	0.0°
N3	C15	N4	C16	4.9°	0.0°
C15	N3	C14	H12	179.9°	180.0°
N3	C15	N4	H14	126.6°	180.0°
C15	N4	C16	H14	121.7°	180.0°
C15	N4	C16	C17	87.2°	180.0°
C15	N4	C16	H15	152.6°	60.0°
C15	N4	C16	H16	33.0°	60.0°
N4	C16	C17	H15	120.2°	120.0°
N4	C16	C17	H16	120.2°	120.0°
N4	C16	C17	C18	114.8°	90.0°
N4	C16	C17	S	65.3°	89.7°
N4	C16	H15	H16	119.4°	120.0°
C16	C17	C18	S	180.0°	179.7°
C16	C17	C18	C19	179.7°	179.9°
C16	C17	S	C20	179.7°	180.0°
C17	C16	N4	H14	34.5°	0.0°
C17	C16	H15	H16	119.3°	120.0°
C16	C17	C18	H19	0.3°	0.0°
C17	C18	C19	H19	180.0°	179.9°
C18	C17	S	C20	0.3°	0.2°
C17	C18	C19	C20	0.1°	0.4°
C18	C17	C16	H15	125.0°	30.0°
C18	C17	C16	H16	5.5°	150.0°
C17	C18	C19	H18	179.9°	179.8°
S	C17	C18	C19	0.3°	0.4°
C17	S	C20	C19	0.3°	0.0°
S	C17	C16	H15	54.9°	150.3°
S	C17	C16	H16	174.5°	30.3°
C17	S	C20	H17	179.7°	180.0°
S	C17	C18	H19	179.7°	179.7°
C18	C19	C20	S	0.2°	0.2°
C18	C19	C20	H18	180.0°	179.9°
C18	C19	C20	H17	179.8°	179.8°
S	C20	C19	H17	180.0°	179.9°
S	C20	C19	H18	179.8°	180.0°
C20	C19	C18	H19	179.9°	179.7°
H1	N	C1	H2	125.5°	170.7°
H2	C1	C3	H3	0.1°	0.0°
H2	C1	C3	H4	141.3°	145.0°
H2	C1	C2	H5	0.4°	145.0°
H2	C1	C2	H6	141.4°	0.1°
H3	C3	C2	H5	0.1°	145.0°
H3	C3	C2	H6	141.1°	0.0°
H4	C3	C2	H5	141.1°	0.0°
H4	C3	C2	H6	0.1°	145.0°
H7	C9	C8	H8	0.2°	0.1°
H9	C6	C5	H10	1.1°	0.0°
H11	C13	C14	H12	0.0°	0.0°
H14	N4	C16	H15	85.7°	120.1°
H14	N4	C16	H16	154.8°	120.0°
H17	C20	C19	H18	0.2°	0.1°
H18	C19	C18	H19	0.1°	0.1°

Release date:	2015-02-11
Definition date:	2014-10-02
Last modified:	2015-02-06
Release status:	REL
Processing site:	PDBJ
Derived from:	3WZK