NDJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	sing	1.43Å	1.44Å
S7	C7	doub	1.71Å	1.63Å
C1	C2	sing	1.53Å	1.56Å
C1	N5	sing	1.47Å	1.46Å
C2	C3	sing	1.53Å	1.55Å
C7	N5	sing	1.35Å	1.40Å
C7	N8	sing	1.35Å	1.37Å
N5	C5	sing	1.47Å	1.51Å
C3	O3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.51Å
N8	C9	sing	1.46Å	1.47Å
C9	C10	sing	1.53Å	1.53Å
C5	C4	sing	1.53Å	1.55Å
C5	C6	sing	1.53Å	1.53Å
C4	O4	sing	1.43Å	1.46Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.52Å
C6	O6	sing	1.43Å	1.47Å
O2	H1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
O3	H4	sing	0.97Å	0.95Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
O6	H10	sing	0.97Å	0.95Å
C4	H11	sing	1.09Å	1.10Å
O4	H12	sing	0.97Å	0.95Å
N8	H13	sing	0.97Å	1.00Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å
C11	H19	sing	1.09Å	1.10Å
C12	H20	sing	1.09Å	1.10Å
C12	H21	sing	1.09Å	1.10Å
C12	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	C1	108.0°	109.5°
O2	C2	C3	109.5°	109.5°
C2	O2	H1	109.5°	113.9°
O2	C2	H2	109.7°	109.5°
S7	C7	N5	123.8°	120.0°
S7	C7	N8	116.8°	120.0°
C2	C1	N5	106.0°	108.8°
C1	C2	C3	113.2°	109.3°
C1	C2	H2	108.2°	109.6°
C2	C1	H5	110.3°	109.5°
C2	C1	H6	110.3°	109.6°
C1	N5	C7	121.3°	120.6°
C1	N5	C5	107.7°	118.7°
N5	C1	H5	110.3°	109.6°
N5	C1	H6	110.3°	109.6°
C2	C3	O3	111.4°	109.4°
C2	C3	C4	110.0°	109.5°
C3	C2	H2	108.2°	109.5°
C2	C3	H3	107.7°	109.5°
N5	C7	N8	119.4°	120.0°
C7	N5	C5	130.5°	120.6°
C7	N8	C9	125.8°	120.0°
C7	N8	H13	117.1°	120.0°
N5	C5	C4	104.0°	108.7°
N5	C5	C6	115.5°	109.6°
N5	C5	H7	110.6°	109.6°
O3	C3	C4	110.2°	109.5°
O3	C3	H3	109.2°	109.4°
C3	O3	H4	109.5°	114.0°
C3	C4	C5	111.9°	109.3°
C3	C4	O4	110.0°	109.5°
C4	C3	H3	108.2°	109.5°
C3	C4	H11	109.0°	109.5°
N8	C9	C10	111.8°	109.5°
C9	N8	H13	117.1°	120.0°
N8	C9	H14	108.9°	109.5°
N8	C9	H15	108.9°	109.5°
C9	C10	C11	113.3°	109.5°
C10	C9	H14	108.9°	109.5°
C10	C9	H15	108.9°	109.5°
C9	C10	H16	108.5°	109.5°
C9	C10	H17	108.5°	109.5°
C4	C5	C6	105.8°	109.6°
C5	C4	O4	107.7°	109.5°
C4	C5	H7	110.1°	109.6°
C5	C4	H11	108.5°	109.5°
C5	C6	O6	115.1°	109.5°
C6	C5	H7	110.4°	109.7°
C5	C6	H8	108.0°	109.5°
C5	C6	H9	108.1°	109.5°
O4	C4	H11	109.7°	109.5°
C4	O4	H12	109.5°	114.0°
C10	C11	C12	112.4°	109.5°
C11	C10	H16	108.5°	109.4°
C11	C10	H17	108.5°	109.4°
C10	C11	H18	108.7°	109.4°
C10	C11	H19	108.8°	109.4°
C12	C11	H18	108.7°	109.5°
C12	C11	H19	108.7°	109.5°
C11	C12	H20	109.5°	109.5°
C11	C12	H21	109.5°	109.4°
C11	C12	H22	109.5°	109.5°
O6	C6	H8	108.0°	109.4°
O6	C6	H9	108.0°	109.5°
C6	O6	H10	109.5°	114.1°
H5	C1	H6	109.5°	109.7°
H8	C6	H9	109.5°	109.4°
H14	C9	H15	109.5°	109.4°
H16	C10	H17	109.4°	109.5°
H18	C11	H19	109.5°	109.5°
H20	C12	H21	109.4°	109.5°
H20	C12	H22	109.5°	109.5°
H21	C12	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	C1	C3	121.4°	119.9°
O2	C2	C1	H2	118.7°	120.1°
O2	C2	C1	N5	177.7°	174.6°
O2	C2	C3	H2	119.6°	120.1°
O2	C2	C3	O3	70.3°	58.7°
O2	C2	C3	C4	167.2°	178.7°
O2	C2	C3	H3	49.5°	61.3°
O2	C2	C1	H5	62.8°	65.6°
O2	C2	C1	H6	58.3°	54.7°
S7	C7	N5	C1	39.7°	171.5°
S7	C7	N5	N8	177.4°	180.0°
S7	C7	N5	C5	149.6°	8.5°
S7	C7	N8	C9	5.7°	5.8°
S7	C7	N8	H13	174.3°	174.2°
C2	C1	N5	H5	119.5°	119.8°
C2	C1	N5	H6	119.5°	119.8°
C1	C2	C3	H2	119.9°	120.0°
C2	C1	N5	C7	102.2°	126.3°
C2	C1	N5	C5	70.4°	53.6°
C1	C2	C3	O3	169.2°	178.6°
C1	C2	C3	C4	46.6°	61.4°
C1	C2	O2	H1	180.0°	60.2°
C1	C2	C3	H3	71.1°	58.7°
C2	C1	H5	H6	121.6°	120.3°
N5	C1	C2	C3	56.3°	54.7°
C1	N5	C7	C5	170.7°	180.0°
C1	N5	C7	N8	137.7°	8.5°
C1	N5	C5	C4	73.9°	53.6°
C1	N5	C5	C6	170.6°	173.4°
N5	C1	C2	H2	63.6°	65.3°
N5	C1	H5	H6	121.6°	120.4°
C1	N5	C5	H7	44.3°	66.1°
C2	C3	O3	C4	122.4°	120.0°
C2	C3	O3	H3	118.9°	120.0°
C2	C3	C4	H3	117.4°	120.1°
C2	C3	C4	C5	50.5°	61.4°
C2	C3	C4	O4	69.2°	58.6°
C3	C2	O2	H1	56.4°	180.0°
C2	C3	O3	H4	180.0°	60.0°
C3	C2	C1	H5	175.8°	174.5°
C3	C2	C1	H6	63.2°	65.2°
C2	C3	C4	H11	170.5°	178.7°
N5	C7	N8	C9	176.7°	174.2°
C7	N5	C5	C4	97.8°	126.4°
C7	N5	C5	C6	17.7°	6.6°
C7	N5	C1	H5	17.3°	6.6°
C7	N5	C1	H6	138.3°	113.8°
C7	N5	C5	H7	144.0°	113.9°
N5	C7	N8	H13	3.3°	5.8°
N8	C7	N5	C5	33.0°	171.5°
C7	N8	C9	H13	180.0°	180.0°
C7	N8	C9	C10	109.6°	180.0°
C7	N8	C9	H14	130.0°	60.0°
C7	N8	C9	H15	10.7°	60.0°
N5	C5	C4	C3	63.0°	54.7°
N5	C5	C4	C6	122.1°	119.8°
N5	C5	C4	H7	118.6°	119.8°
N5	C5	C6	H7	126.4°	120.4°
N5	C5	C4	O4	58.0°	65.3°
N5	C5	C6	O6	175.3°	80.7°
C5	N5	C1	H5	170.1°	173.4°
C5	N5	C1	H6	49.1°	66.2°
N5	C5	C6	H8	54.4°	159.4°
N5	C5	C6	H9	63.9°	39.4°
N5	C5	C4	H11	176.7°	174.6°
O3	C3	C4	H3	119.4°	120.0°
O3	C3	C4	C5	173.8°	178.6°
O3	C3	C4	O4	54.1°	61.4°
O3	C3	C2	H2	49.3°	61.4°
O3	C3	C4	H11	66.2°	58.7°
C3	C4	C5	O4	121.1°	120.0°
C3	C4	C5	H11	120.3°	119.9°
C3	C4	C5	C6	174.8°	174.4°
C3	C4	O4	H11	119.9°	120.1°
C4	C3	C2	H2	73.2°	58.6°
C4	C3	O3	H4	57.6°	179.9°
C3	C4	C5	H7	55.5°	65.1°
C3	C4	O4	H12	180.0°	60.0°
N8	C9	C10	H14	120.4°	120.0°
N8	C9	C10	H15	120.3°	120.0°
N8	C9	C10	C11	176.4°	180.0°
N8	C9	H14	H15	118.9°	120.0°
N8	C9	C10	H16	63.0°	60.0°
N8	C9	C10	H17	55.8°	60.0°
C9	C10	C11	H16	120.6°	120.0°
C9	C10	C11	H17	120.6°	120.0°
C9	C10	C11	C12	174.5°	180.0°
C10	C9	N8	H13	70.4°	0.0°
C10	C9	H14	H15	118.9°	120.0°
C9	C10	H16	H17	118.2°	120.0°
C9	C10	C11	H18	54.0°	60.0°
C9	C10	C11	H19	65.1°	60.0°
C4	C5	C6	H7	119.1°	120.4°
C5	C4	O4	H11	117.9°	120.0°
C4	C5	C6	O6	60.8°	160.1°
C5	C4	C3	H3	66.9°	58.6°
C4	C5	C6	H8	60.0°	40.1°
C4	C5	C6	H9	178.4°	79.9°
C5	C4	O4	H12	57.7°	179.9°
C6	C5	C4	O4	64.1°	54.4°
C5	C6	O6	H8	120.8°	120.0°
C5	C6	O6	H9	120.9°	120.1°
C5	C6	H8	H9	117.4°	120.0°
C5	C6	O6	H10	180.0°	179.9°
C6	C5	C4	H11	54.5°	65.7°
O4	C4	C3	H3	173.4°	178.6°
O4	C4	C5	H7	176.6°	174.9°
C10	C11	C12	H18	120.4°	120.0°
C10	C11	C12	H19	120.5°	120.0°
C11	C10	C9	H14	56.0°	60.0°
C11	C10	C9	H15	63.3°	60.0°
C11	C10	H16	H17	118.2°	120.0°
C10	C11	H18	H19	118.7°	120.0°
C10	C11	C12	H20	180.0°	60.0°
C10	C11	C12	H21	60.0°	60.0°
C10	C11	C12	H22	60.0°	180.0°
C12	C11	C10	H16	64.9°	60.0°
C12	C11	C10	H17	53.9°	60.0°
C12	C11	H18	H19	118.6°	120.0°
C11	C12	H20	H21	120.0°	119.9°
C11	C12	H20	H22	120.0°	120.1°
C11	C12	H21	H22	120.0°	120.0°
O6	C6	C5	H7	58.3°	39.7°
O6	C6	H8	H9	117.4°	120.0°
H1	O2	C2	H2	62.3°	59.9°
H2	C2	C3	H3	169.0°	178.7°
H2	C2	C1	H5	55.9°	54.5°
H2	C2	C1	H6	176.9°	174.9°
H3	C3	O3	H4	61.1°	59.9°
H3	C3	C4	H11	53.1°	61.3°
H7	C5	C6	H8	179.1°	80.2°
H7	C5	C6	H9	62.6°	159.8°
H7	C5	C4	H11	64.8°	54.8°
H8	C6	O6	H10	59.2°	59.9°
H9	C6	O6	H10	59.1°	60.1°
H11	C4	O4	H12	60.1°	60.1°
H13	N8	C9	H14	50.0°	120.0°
H13	N8	C9	H15	169.3°	120.0°
H14	C9	C10	H16	176.7°	180.0°
H14	C9	C10	H17	64.5°	60.0°
H15	C9	C10	H16	57.3°	60.0°
H15	C9	C10	H17	176.2°	179.9°
H16	C10	C11	H18	174.6°	180.0°
H16	C10	C11	H19	55.5°	60.0°
H17	C10	C11	H18	66.5°	60.0°
H17	C10	C11	H19	174.3°	180.0°
H18	C11	C12	H20	59.6°	180.0°
H18	C11	C12	H21	179.6°	60.0°
H18	C11	C12	H22	60.4°	60.0°
H19	C11	C12	H20	59.5°	60.0°
H19	C11	C12	H21	60.5°	180.0°
H19	C11	C12	H22	179.5°	60.0°
H20	C12	H21	H22	120.0°	120.0°

Release date:	2014-04-16
Definition date:	2013-07-26
Last modified:	2014-04-11
Release status:	REL
Processing site:	PDBJ
Derived from:	3WF2