D5V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	O	sing	1.44Å	1.43Å
C10	C9	sing	1.55Å	1.53Å
O	C11	sing	1.44Å	1.40Å
C9	C8	sing	1.54Å	1.53Å
C9	O1	sing	1.45Å	1.45Å
C8	N	sing	1.47Å	1.50Å
C8	C7	sing	1.53Å	1.53Å
C1	C	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C	C5	sing	1.38Å	1.38Å	Aromatic
C11	O1	sing	1.44Å	1.41Å
C11	C6	sing	1.54Å	1.56Å
O2	C7	sing	1.43Å	1.42Å
C6	C7	sing	1.53Å	1.53Å
C6	S	sing	1.81Å	1.82Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	S	sing	1.76Å	1.77Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
O2	H10	sing	0.97Å	0.95Å
N	H11	sing	1.01Å	1.00Å
N	H12	sing	1.01Å	1.00Å
C2	H14	sing	1.08Å	1.08Å
C1	H15	sing	1.08Å	1.08Å
C	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C10	C9	105.0°	104.9°
C10	O	C11	105.8°	106.9°
O	C10	H7	110.6°	110.3°
O	C10	H8	110.6°	110.4°
C10	C9	C8	113.4°	107.7°
C10	C9	O1	101.8°	102.6°
C10	C9	H6	110.7°	113.3°
C9	C10	H7	110.6°	110.3°
C9	C10	H8	110.6°	110.4°
O	C11	O1	105.5°	105.9°
O	C11	C6	107.8°	108.2°
O	C11	H9	112.4°	112.1°
C8	C9	O1	108.2°	107.2°
C9	C8	N	109.8°	109.6°
C9	C8	C7	109.6°	108.5°
C9	C8	H5	109.1°	109.8°
C8	C9	H6	110.6°	112.6°
C9	O1	C11	102.0°	102.7°
O1	C9	H6	111.9°	112.8°
N	C8	C7	109.8°	109.6°
N	C8	H5	109.5°	109.6°
C8	N	H11	109.5°	111.0°
C8	N	H12	109.5°	111.0°
C8	C7	O2	109.6°	109.5°
C8	C7	C6	110.7°	109.3°
C8	C7	H4	108.3°	109.6°
C7	C8	H5	109.1°	109.6°
C	C1	C2	120.4°	120.1°
C1	C	C5	119.8°	120.2°
C	C1	H15	119.8°	119.9°
C1	C	H16	120.1°	119.9°
C1	C2	C3	119.9°	120.0°
C1	C2	H14	120.1°	120.1°
C2	C1	H15	119.8°	120.0°
C	C5	C4	120.4°	120.1°
C	C5	H2	119.8°	119.9°
C5	C	H16	120.1°	119.9°
O1	C11	C6	108.4°	107.6°
O1	C11	H9	112.3°	111.4°
C11	C6	C7	110.7°	108.9°
C11	C6	S	110.5°	109.6°
C11	C6	H3	109.4°	109.7°
C6	C11	H9	110.1°	111.3°
O2	C7	C6	110.2°	109.5°
O2	C7	H4	109.7°	109.5°
C7	O2	H10	109.5°	114.0°
C7	C6	S	109.9°	109.5°
C7	C6	H3	109.8°	109.5°
C6	C7	H4	108.2°	109.5°
C6	S	C3	102.5°	103.0°
S	C6	H3	106.5°	109.6°
C2	C3	C4	119.7°	119.8°
C2	C3	S	119.5°	120.1°
C3	C2	H14	120.0°	120.0°
C5	C4	C3	119.9°	119.9°
C5	C4	H1	120.1°	120.0°
C4	C5	H2	119.8°	120.0°
C4	C3	S	120.8°	120.1°
C3	C4	H1	120.1°	120.0°
H7	C10	H8	109.4°	110.4°
H11	N	H12	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C10	C9	H7	119.3°	118.8°
O	C10	C9	H8	119.3°	118.9°
O	C10	C9	C8	96.2°	90.1°
O	C10	C9	O1	19.7°	22.8°
C10	O	C11	O1	32.5°	26.1°
C10	O	C11	C6	83.2°	89.0°
O	C10	C9	H6	138.8°	144.7°
O	C10	H7	H8	122.1°	122.3°
C10	O	C11	H9	155.2°	147.8°
C9	C10	O	C11	7.0°	1.7°
C10	C9	C8	O1	112.1°	109.8°
C10	C9	C8	H6	125.0°	125.6°
C10	C9	O1	H6	118.2°	122.3°
C10	C9	C8	N	149.6°	164.7°
C10	C9	C8	C7	89.7°	45.1°
C10	C9	O1	C11	38.7°	38.2°
C10	C9	C8	H5	29.6°	74.8°
C9	C10	H7	H8	122.1°	122.3°
O	C11	O1	C9	45.4°	40.9°
O	C11	O1	C6	115.3°	115.5°
O	C11	O1	H9	122.8°	122.2°
O	C11	C6	H9	123.0°	123.6°
O	C11	C6	C7	107.4°	50.1°
O	C11	C6	S	130.7°	169.9°
O	C11	C6	H3	13.7°	69.8°
C11	O	C10	H7	112.3°	120.5°
C11	O	C10	H8	126.3°	117.2°
C8	C9	O1	H6	122.1°	124.5°
C9	C8	N	C7	120.5°	119.0°
C9	C8	N	H5	119.7°	120.6°
C9	C8	C7	H5	119.3°	120.0°
C8	C9	O1	C11	80.9°	75.1°
C9	C8	C7	O2	161.2°	68.0°
C9	C8	C7	C6	39.3°	51.9°
C9	C8	C7	H4	79.2°	171.9°
C8	C9	C10	H7	23.1°	151.1°
C8	C9	C10	H8	144.5°	28.8°
C9	C8	N	H11	180.0°	179.0°
C9	C8	N	H12	60.0°	57.0°
O1	C9	C8	N	98.3°	55.0°
O1	C9	C8	C7	22.4°	64.7°
C9	O1	C11	C6	69.9°	74.7°
O1	C9	C8	H5	141.7°	175.5°
O1	C9	C10	H7	139.0°	96.0°
O1	C9	C10	H8	99.6°	141.7°
C9	O1	C11	H9	168.2°	163.0°
N	C8	C7	H5	120.0°	120.3°
N	C8	C7	O2	78.1°	172.3°
N	C8	C7	C6	160.0°	67.8°
N	C8	C7	H4	41.5°	52.2°
N	C8	C9	H6	24.6°	69.6°
C8	N	H11	H12	120.0°	124.0°
C8	C7	C6	C11	48.5°	51.5°
C8	C7	O2	C6	122.2°	119.8°
C8	C7	O2	H4	118.8°	120.1°
C8	C7	C6	H4	118.5°	120.0°
C8	C7	C6	S	170.8°	68.3°
C8	C7	C6	H3	72.3°	171.4°
C7	C8	C9	H6	145.2°	170.7°
C8	C7	O2	H10	180.0°	179.8°
C7	C8	N	H11	59.5°	60.0°
C7	C8	N	H12	179.5°	176.0°
C	C1	C2	H15	180.0°	179.8°
C1	C	C5	H16	180.0°	179.8°
C	C1	C2	C3	0.1°	0.2°
C1	C	C5	C4	0.2°	0.0°
C1	C	C5	H2	179.8°	180.0°
C	C1	C2	H14	179.9°	179.7°
C2	C1	C	C5	0.3°	0.2°
C1	C2	C3	H14	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	S	179.2°	180.0°
C2	C1	C	H16	179.8°	180.0°
C	C5	C4	H2	180.0°	180.0°
C	C5	C4	C3	0.1°	0.3°
C	C5	C4	H1	179.9°	180.0°
C5	C	C1	H15	179.7°	180.0°
O1	C11	C6	H9	123.2°	122.4°
O1	C11	C6	C7	6.4°	63.9°
O1	C11	C6	S	115.5°	55.9°
O1	C11	C6	H3	127.5°	176.2°
C11	O1	C9	H6	156.9°	160.4°
C11	C6	C7	O2	170.1°	68.5°
C11	C6	C7	S	122.3°	119.8°
C11	C6	C7	H3	120.9°	120.0°
C11	C6	S	H3	118.7°	120.4°
C11	C6	S	C3	111.3°	170.9°
C11	C6	C7	H4	70.0°	171.5°
O2	C7	C6	H4	119.9°	120.0°
O2	C7	C6	S	67.7°	171.7°
O2	C7	C6	H3	49.2°	51.5°
O2	C7	C8	H5	41.9°	52.0°
C7	C6	S	H3	118.9°	120.2°
C7	C6	S	C3	126.3°	69.8°
C6	C7	C8	H5	80.0°	171.9°
C7	C6	C11	H9	129.6°	173.7°
C6	C7	O2	H10	57.9°	60.0°
C6	S	C3	C2	70.4°	6.5°
C6	S	C3	C4	110.0°	173.5°
S	C6	C7	H4	52.3°	51.7°
S	C6	C11	H9	7.7°	66.5°
C2	C3	C4	C5	0.4°	0.3°
C2	C3	C4	S	179.6°	180.0°
C2	C3	C4	H1	179.6°	180.0°
C3	C2	C1	H15	180.0°	180.0°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	S	179.2°	179.7°
C4	C5	C	H16	179.8°	179.7°
C3	C4	C5	H2	179.9°	179.7°
C4	C3	C2	H14	179.6°	180.0°
S	C3	C4	H1	0.8°	0.1°
C3	S	C6	H3	7.4°	50.4°
S	C3	C2	H14	0.8°	0.0°
H1	C4	C5	H2	0.1°	0.0°
H2	C5	C	H16	0.2°	0.3°
H3	C6	C7	H4	169.1°	68.5°
H3	C6	C11	H9	109.3°	53.9°
H4	C7	C8	H5	161.5°	68.1°
H4	C7	O2	H10	61.2°	60.0°
H5	C8	C9	H6	95.4°	50.9°
H5	C8	N	H11	60.2°	60.4°
H5	C8	N	H12	59.8°	63.6°
H6	C9	C10	H7	101.9°	25.9°
H6	C9	C10	H8	19.5°	96.4°
H14	C2	C1	H15	0.0°	0.0°
H15	C1	C	H16	0.2°	0.2°

Release date:	2020-04-22
Definition date:	2017-10-20
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5QB5