EFF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C7	doub	1.21Å	1.23Å
S1	C9	sing	1.81Å	1.81Å
C9	C8	sing	1.53Å	1.55Å
C7	C8	sing	1.51Å	1.53Å
C7	N1	sing	1.35Å	1.34Å
C10	C8	sing	1.53Å	1.53Å
C3	N1	sing	1.47Å	1.50Å
C3	C4	sing	1.53Å	1.51Å
N1	C2	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.51Å
O2	C6	doub	1.21Å	1.23Å
C2	C1	sing	1.53Å	1.54Å
C5	C1	sing	1.54Å	1.53Å
C5	C6	sing	1.51Å	1.53Å
C6	N2	sing	1.35Å	1.33Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
N2	H16	sing	0.97Å	1.00Å
N2	H17	sing	0.97Å	1.00Å
S1	H18	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C7	C8	119.5°	120.0°
O1	C7	N1	121.9°	120.0°
S1	C9	C8	113.6°	109.5°
S1	C9	H14	108.4°	109.5°
S1	C9	H15	108.4°	109.5°
C9	S1	H18	102.0°	103.0°
C9	C8	C7	112.1°	109.5°
C9	C8	C10	107.7°	109.4°
C9	C8	H4	109.2°	109.5°
C8	C9	H14	108.4°	109.4°
C8	C9	H15	108.4°	109.5°
C8	C7	N1	118.5°	119.9°
C7	C8	C10	108.9°	109.5°
C7	C8	H4	109.4°	109.5°
C7	N1	C3	120.6°	120.7°
C7	N1	C2	126.8°	120.6°
C10	C8	H4	109.4°	109.5°
C8	C10	H5	109.5°	109.5°
C8	C10	H6	109.5°	109.5°
C8	C10	H7	109.5°	109.5°
N1	C3	C4	108.9°	108.7°
C3	N1	C2	112.4°	118.7°
N1	C3	H12	109.6°	109.6°
N1	C3	H13	109.6°	109.6°
C3	C4	C5	111.3°	109.3°
C3	C4	H1	109.0°	109.6°
C3	C4	H2	109.0°	109.4°
C4	C3	H12	109.6°	109.6°
C4	C3	H13	109.6°	109.6°
N1	C2	C1	107.5°	108.8°
N1	C2	H10	110.0°	109.6°
N1	C2	H11	110.0°	109.6°
C4	C5	C1	106.4°	109.5°
C4	C5	C6	110.1°	109.5°
C5	C4	H1	109.0°	109.5°
C5	C4	H2	109.1°	109.5°
C4	C5	H3	110.8°	109.4°
O2	C6	C5	121.4°	120.0°
O2	C6	N2	124.0°	120.0°
C2	C1	C5	111.3°	109.0°
C2	C1	H8	109.0°	109.4°
C2	C1	H9	109.0°	109.8°
C1	C2	H10	109.9°	109.6°
C1	C2	H11	110.0°	109.5°
C1	C5	C6	108.5°	109.5°
C1	C5	H3	110.4°	109.5°
C5	C1	H8	109.0°	109.5°
C5	C1	H9	109.0°	109.5°
C5	C6	N2	114.7°	120.0°
C6	C5	H3	110.5°	109.4°
C6	N2	H16	120.0°	120.0°
C6	N2	H17	120.0°	120.0°
H1	C4	H2	109.5°	109.5°
H5	C10	H6	109.4°	109.5°
H5	C10	H7	109.4°	109.5°
H6	C10	H7	109.5°	109.4°
H8	C1	H9	109.5°	109.6°
H10	C2	H11	109.5°	109.7°
H12	C3	H13	109.5°	109.7°
H14	C9	H15	109.5°	109.4°
H16	N2	H17	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C7	C8	C9	49.4°	24.6°
O1	C7	C8	N1	177.6°	180.0°
O1	C7	C8	C10	69.7°	95.3°
O1	C7	N1	C3	2.8°	175.0°
O1	C7	N1	C2	177.6°	4.7°
O1	C7	C8	H4	170.7°	144.7°
S1	C9	C8	H14	120.6°	120.1°
S1	C9	C8	H15	120.6°	120.0°
S1	C9	C8	C7	62.3°	175.0°
S1	C9	C8	C10	177.8°	65.0°
S1	C9	C8	H4	59.1°	55.0°
S1	C9	H14	H15	118.1°	120.0°
C9	C8	C7	C10	119.1°	120.0°
C9	C8	C7	H4	121.3°	120.0°
C9	C8	C7	N1	132.9°	155.4°
C9	C8	C10	H4	118.6°	120.0°
C9	C8	C10	H5	180.0°	65.0°
C9	C8	C10	H6	60.0°	175.0°
C9	C8	C10	H7	60.0°	55.1°
C8	C9	H14	H15	118.1°	120.0°
C8	C9	S1	H18	180.0°	180.0°
C7	C8	C10	H4	119.6°	120.0°
C8	C7	N1	C3	174.8°	5.0°
C8	C7	N1	C2	0.0°	175.3°
C7	C8	C10	H5	58.2°	55.0°
C7	C8	C10	H6	178.2°	65.0°
C7	C8	C10	H7	61.9°	175.1°
C7	C8	C9	H14	177.1°	55.0°
C7	C8	C9	H15	58.3°	64.9°
N1	C7	C8	C10	108.0°	84.7°
C7	N1	C3	C2	175.5°	179.7°
C7	N1	C3	C4	125.2°	126.7°
C7	N1	C2	C1	126.2°	126.4°
N1	C7	C8	H4	11.6°	35.3°
C7	N1	C2	H10	6.5°	6.6°
C7	N1	C2	H11	114.1°	113.8°
C7	N1	C3	H12	114.9°	113.5°
C7	N1	C3	H13	5.3°	7.0°
C8	C10	H5	H6	120.0°	120.0°
C8	C10	H5	H7	120.0°	120.1°
C8	C10	H6	H7	120.0°	120.0°
C10	C8	C9	H14	57.2°	175.0°
C10	C8	C9	H15	61.6°	55.0°
N1	C3	C4	H12	119.9°	119.8°
N1	C3	C4	H13	119.9°	119.7°
N1	C3	C4	C5	59.8°	54.7°
C3	N1	C2	C1	58.6°	53.9°
N1	C3	C4	H1	180.0°	65.4°
N1	C3	C4	H2	60.5°	174.6°
C3	N1	C2	H10	178.3°	173.7°
C3	N1	C2	H11	61.1°	65.9°
N1	C3	H12	H13	120.2°	120.4°
C4	C3	N1	C2	59.3°	53.6°
C3	C4	C5	H1	120.3°	120.1°
C3	C4	C5	H2	120.3°	119.9°
C3	C4	C5	C1	60.0°	61.5°
C3	C4	C5	C6	177.4°	178.5°
C3	C4	H1	H2	119.2°	120.0°
C3	C4	C5	H3	60.1°	58.5°
C4	C3	H12	H13	120.3°	120.3°
N1	C2	C1	H10	119.7°	119.8°
N1	C2	C1	H11	119.7°	119.8°
N1	C2	C1	C5	59.7°	54.9°
N1	C2	C1	H8	60.5°	174.6°
N1	C2	C1	H9	180.0°	65.1°
N1	C2	H10	H11	120.9°	120.4°
C2	N1	C3	H12	60.6°	66.2°
C2	N1	C3	H13	179.2°	173.4°
C4	C5	C6	O2	54.2°	0.0°
C4	C5	C1	C2	60.2°	61.6°
C4	C5	C1	C6	118.4°	120.0°
C4	C5	C1	H3	120.4°	120.0°
C4	C5	C6	H3	122.7°	120.0°
C4	C5	C6	N2	125.7°	180.0°
C5	C4	H1	H2	119.2°	120.1°
C4	C5	C1	H8	60.1°	178.7°
C4	C5	C1	H9	179.5°	58.6°
C5	C4	C3	H12	60.1°	65.2°
C5	C4	C3	H13	179.7°	174.4°
O2	C6	C5	C1	61.9°	120.0°
O2	C6	C5	N2	179.8°	180.0°
O2	C6	C5	H3	176.9°	120.0°
O2	C6	N2	H16	0.0°	180.0°
O2	C6	N2	H17	180.0°	0.1°
C2	C1	C5	H8	120.3°	119.7°
C2	C1	C5	H9	120.3°	120.2°
C2	C1	C5	C6	178.6°	178.4°
C2	C1	C5	H3	60.2°	58.4°
C2	C1	H8	H9	119.2°	120.5°
C1	C2	H10	H11	120.9°	120.3°
C1	C5	C6	H3	121.2°	120.0°
C1	C5	C6	N2	118.3°	60.0°
C1	C5	C4	H1	179.7°	58.6°
C1	C5	C4	H2	60.2°	178.6°
C5	C1	H8	H9	119.1°	120.1°
C5	C1	C2	H10	179.4°	174.7°
C5	C1	C2	H11	60.0°	64.9°
C6	C5	C4	H1	62.3°	61.5°
C6	C5	C4	H2	57.1°	58.6°
C6	C5	C1	H8	58.3°	58.7°
C6	C5	C1	H9	61.1°	61.4°
C5	C6	N2	H16	179.8°	0.1°
C5	C6	N2	H17	0.2°	180.0°
N2	C6	C5	H3	2.9°	60.1°
C6	N2	H16	H17	180.0°	179.9°
H1	C4	C5	H3	60.2°	178.6°
H1	C4	C3	H12	60.1°	174.8°
H1	C4	C3	H13	60.1°	54.4°
H2	C4	C5	H3	179.7°	61.4°
H2	C4	C3	H12	179.6°	54.8°
H2	C4	C3	H13	59.4°	65.7°
H3	C5	C1	H8	179.5°	61.3°
H3	C5	C1	H9	60.1°	178.6°
H4	C8	C10	H5	61.4°	175.1°
H4	C8	C10	H6	58.6°	55.1°
H4	C8	C10	H7	178.6°	64.9°
H4	C8	C9	H14	61.5°	65.1°
H4	C8	C9	H15	179.7°	175.0°
H5	C10	H6	H7	120.0°	119.9°
H8	C1	C2	H10	59.1°	65.6°
H8	C1	C2	H11	179.7°	54.8°
H9	C1	C2	H10	60.3°	54.8°
H9	C1	C2	H11	60.3°	175.1°
H14	C9	S1	H18	59.4°	60.0°
H15	C9	S1	H18	59.4°	60.0°

Release date:	2020-12-16
Definition date:	2019-12-17
Last modified:	2020-12-11
Release status:	REL
Processing site:	PDBJ
Derived from:	6LJ6