RDS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.39Å	1.36Å
CL	C13	sing	1.74Å	1.79Å
C	C1	doub	1.39Å	1.39Å	Aromatic
C	N2	sing	1.33Å	1.35Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
N2	C7	doub	1.32Å	1.36Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C11	sing	1.38Å	1.39Å	Aromatic
C12	C8	sing	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.53Å	1.52Å
C2	O	sing	1.36Å	1.37Å
C2	N1	doub	1.33Å	1.35Å	Aromatic
C3	O	sing	1.43Å	1.43Å
C3	C5	sing	1.53Å	1.53Å
C7	N1	sing	1.33Å	1.36Å	Aromatic
C7	S	sing	1.76Å	1.69Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C8	S	sing	1.76Å	1.69Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.53Å	1.51Å
C10	C9	sing	1.38Å	1.39Å	Aromatic
C12	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
N	H7	sing	0.97Å	1.00Å
C3	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C6	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	120.2°	120.5°
N	C	N2	120.2°	120.4°
C	N	H6	109.5°	120.0°
C	N	H7	109.5°	120.0°
CL	C13	C12	119.7°	119.9°
CL	C13	C11	120.1°	120.0°
C1	C	N2	119.6°	119.1°
C	C1	C2	119.4°	118.4°
C	C1	H5	120.3°	120.8°
C	N2	C7	120.1°	120.7°
C1	C2	O	120.4°	120.4°
C1	C2	N1	119.5°	119.2°
C2	C1	H5	120.3°	120.8°
N2	C7	N1	120.8°	121.7°
N2	C7	S	120.1°	119.1°
C12	C13	C11	120.1°	120.0°
C13	C12	C8	120.0°	119.9°
C13	C12	H1	120.0°	120.1°
C13	C11	C10	119.9°	120.2°
C13	C11	H4	120.0°	119.9°
C12	C8	S	119.5°	120.0°
C12	C8	C9	120.1°	119.9°
C8	C12	H1	120.0°	120.0°
C4	C3	O	109.6°	109.5°
C4	C3	C5	111.4°	109.4°
C4	C3	H8	108.3°	109.5°
C3	C4	H9	109.5°	109.5°
C3	C4	H10	109.4°	109.4°
C3	C4	H11	109.4°	109.5°
O	C2	N1	120.1°	120.4°
C2	O	C3	119.8°	117.0°
C2	N1	C7	120.5°	120.8°
O	C3	C5	109.7°	109.5°
O	C3	H8	109.6°	109.5°
C3	C5	C6	111.2°	109.4°
C5	C3	H8	108.3°	109.4°
C3	C5	H12	109.0°	109.5°
C3	C5	H13	109.0°	109.4°
N1	C7	S	119.0°	119.2°
C7	S	C8	101.7°	100.0°
C11	C10	C9	119.9°	120.0°
C11	C10	H3	120.0°	119.9°
C10	C11	H4	120.0°	119.9°
S	C8	C9	120.4°	120.1°
C8	C9	C10	119.9°	120.0°
C8	C9	H2	120.0°	120.0°
C6	C5	H12	109.1°	109.5°
C6	C5	H13	109.0°	109.5°
C5	C6	H14	109.5°	109.5°
C5	C6	H15	109.4°	109.5°
C5	C6	H16	109.5°	109.4°
C10	C9	H2	120.1°	120.0°
C9	C10	H3	120.0°	120.0°
H6	N	H7	109.4°	120.0°
H9	C4	H10	109.5°	109.4°
H9	C4	H11	109.5°	109.5°
H10	C4	H11	109.5°	109.5°
H12	C5	H13	109.5°	109.5°
H14	C6	H15	109.5°	109.5°
H14	C6	H16	109.4°	109.5°
H15	C6	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	N2	179.8°	179.7°
N	C	C1	C2	179.8°	180.0°
N	C	N2	C7	179.4°	179.7°
N	C	C1	H5	0.1°	0.0°
C	N	H6	H7	120.0°	180.0°
CL	C13	C12	C11	179.9°	179.8°
CL	C13	C12	C8	179.5°	180.0°
CL	C13	C11	C10	179.9°	179.7°
CL	C13	C12	H1	0.5°	0.1°
CL	C13	C11	H4	0.1°	0.1°
C	C1	C2	H5	180.0°	180.0°
C1	C	N2	C7	0.4°	0.5°
C	C1	C2	O	179.7°	180.0°
C	C1	C2	N1	0.1°	0.1°
C1	C	N	H6	179.8°	0.0°
C1	C	N	H7	60.2°	179.9°
N2	C	C1	C2	0.1°	0.2°
C	N2	C7	N1	1.1°	0.5°
C	N2	C7	S	179.1°	179.8°
N2	C	C1	H5	179.9°	179.7°
N2	C	N	H6	0.0°	179.7°
N2	C	N	H7	120.0°	0.3°
C1	C2	O	N1	179.6°	179.9°
C1	C2	O	C3	100.1°	179.9°
C1	C2	N1	C7	0.8°	0.1°
N2	C7	N1	C2	1.3°	0.2°
N2	C7	N1	S	178.1°	179.7°
N2	C7	S	C8	117.1°	4.8°
C13	C12	C8	H1	180.0°	180.0°
C12	C13	C11	C10	0.0°	0.5°
C13	C12	C8	S	179.2°	180.0°
C13	C12	C8	C9	1.2°	0.0°
C12	C13	C11	H4	180.0°	179.7°
C11	C13	C12	C8	0.6°	0.2°
C13	C11	C10	H4	180.0°	179.8°
C13	C11	C10	C9	0.0°	0.5°
C11	C13	C12	H1	179.4°	179.7°
C13	C11	C10	H3	180.0°	179.7°
C12	C8	S	C7	74.0°	85.1°
C12	C8	S	C9	178.0°	180.0°
C12	C8	C9	C10	1.2°	0.0°
C12	C8	C9	H2	178.8°	180.0°
C4	C3	O	C2	132.8°	90.0°
C4	C3	O	C5	122.5°	120.0°
C4	C3	O	H8	118.7°	120.1°
C4	C3	C5	H8	119.0°	120.0°
C4	C3	C5	C6	67.7°	175.0°
C3	C4	H9	H10	120.0°	119.9°
C3	C4	H9	H11	120.0°	120.0°
C3	C4	H10	H11	119.9°	120.0°
C4	C3	C5	H12	172.0°	65.0°
C4	C3	C5	H13	52.5°	55.0°
C2	O	C3	C5	104.7°	150.0°
O	C2	N1	C7	179.6°	180.0°
O	C2	C1	H5	0.3°	0.0°
C2	O	C3	H8	14.1°	30.1°
N1	C2	O	C3	79.4°	0.0°
C2	N1	C7	S	179.3°	179.9°
N1	C2	C1	H5	179.9°	180.0°
O	C3	C5	H8	119.6°	120.0°
O	C3	C5	C6	170.9°	65.0°
O	C3	C4	H9	180.0°	60.0°
O	C3	C4	H10	60.0°	60.0°
O	C3	C4	H11	60.0°	180.0°
O	C3	C5	H12	50.6°	55.0°
O	C3	C5	H13	68.9°	175.0°
C3	C5	C6	H12	120.2°	120.0°
C3	C5	C6	H13	120.2°	120.0°
C5	C3	C4	H9	58.5°	60.0°
C5	C3	C4	H10	61.6°	180.0°
C5	C3	C4	H11	178.5°	60.0°
C3	C5	H12	H13	119.2°	120.0°
C3	C5	C6	H14	180.0°	60.0°
C3	C5	C6	H15	60.0°	60.0°
C3	C5	C6	H16	60.0°	180.0°
N1	C7	S	C8	61.0°	174.9°
C7	S	C8	C9	104.0°	94.9°
C11	C10	C9	C8	0.6°	0.2°
C11	C10	C9	H3	180.0°	179.7°
C11	C10	C9	H2	179.4°	179.7°
S	C8	C9	C10	179.2°	180.0°
S	C8	C12	H1	0.7°	0.0°
S	C8	C9	H2	0.8°	0.0°
C8	C9	C10	H2	180.0°	179.9°
C9	C8	C12	H1	178.8°	180.0°
C8	C9	C10	H3	179.4°	180.0°
C6	C5	C3	H8	51.3°	55.0°
C6	C5	H12	H13	119.2°	120.0°
C5	C6	H14	H15	120.0°	120.0°
C5	C6	H14	H16	120.0°	120.0°
C5	C6	H15	H16	120.0°	120.0°
C9	C10	C11	H4	180.0°	179.7°
H2	C9	C10	H3	0.6°	0.0°
H3	C10	C11	H4	0.0°	0.1°
H8	C3	C4	H9	60.5°	180.0°
H8	C3	C4	H10	179.4°	60.1°
H8	C3	C4	H11	59.5°	59.9°
H8	C3	C5	H12	69.0°	175.0°
H8	C3	C5	H13	171.5°	65.0°
H9	C4	H10	H11	120.0°	120.0°
H12	C5	C6	H14	59.7°	180.0°
H12	C5	C6	H15	179.7°	60.0°
H12	C5	C6	H16	60.3°	60.0°
H13	C5	C6	H14	59.8°	59.9°
H13	C5	C6	H15	60.2°	180.0°
H13	C5	C6	H16	179.8°	60.0°
H14	C6	H15	H16	120.0°	120.0°

Release date:	2016-10-26
Definition date:	2015-10-20
Last modified:	2016-10-21
Release status:	REL
Processing site:	RCSB
Derived from:	5EBK