2WE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	N11	doub	1.32Å	1.35Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
N11	C12	sing	1.32Å	1.35Å	Aromatic
C9	C8	doub	1.40Å	1.38Å	Aromatic
C12	N14	sing	1.39Å	1.35Å
C12	C13	doub	1.39Å	1.38Å	Aromatic
N14	C15	sing	1.35Å	1.35Å
C8	C13	sing	1.40Å	1.38Å	Aromatic
C8	C6	sing	1.48Å	1.47Å
C17	C15	sing	1.51Å	1.51Å
C17	C19	sing	1.53Å	1.53Å
C17	C18	sing	1.53Å	1.53Å
C15	O16	doub	1.21Å	1.23Å
S5	C6	sing	1.71Å	1.72Å	Aromatic
S5	C4	sing	1.76Å	1.73Å	Aromatic
C19	C18	sing	1.53Å	1.53Å
C6	N7	doub	1.30Å	1.34Å	Aromatic
O21	C20	doub	1.22Å	1.22Å
N7	C3	sing	1.31Å	1.33Å	Aromatic
C4	C20	sing	1.42Å	1.48Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C20	N22	sing	1.35Å	1.34Å
C3	O2	sing	1.36Å	1.32Å
C9	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
N14	H4	sing	0.97Å	1.00Å
C17	H5	sing	1.09Å	1.10Å
C18	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
C19	H8	sing	1.09Å	1.10Å
C19	H9	sing	1.09Å	1.10Å
N22	H10	sing	0.97Å	1.00Å
N22	H11	sing	0.97Å	1.00Å
O2	C1	sing	1.43Å	32.73Å
C1	H12	sing	1.09Å	0.00Å
C1	H13	sing	1.09Å	0.00Å
C1	H14	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	C10	C9	119.8°	121.0°
C10	N11	C12	121.9°	122.0°
N11	C10	H2	120.1°	119.5°
C10	C9	C8	118.9°	119.1°
C10	C9	H1	120.5°	120.4°
C9	C10	H2	120.1°	119.5°
N11	C12	N14	120.3°	119.7°
N11	C12	C13	119.6°	120.7°
C9	C8	C13	120.1°	118.2°
C9	C8	C6	123.0°	120.9°
C8	C9	H1	120.5°	120.5°
N14	C12	C13	120.1°	119.6°
C12	N14	C15	130.1°	120.0°
C12	N14	H4	115.0°	120.0°
C12	C13	C8	119.6°	119.0°
C12	C13	H3	120.2°	120.5°
N14	C15	C17	117.6°	120.0°
N14	C15	O16	123.4°	120.0°
C15	N14	H4	115.0°	120.0°
C13	C8	C6	116.8°	120.9°
C8	C13	H3	120.2°	120.5°
C8	C6	S5	127.9°	124.7°
C8	C6	N7	128.8°	124.7°
C15	C17	C19	115.5°	117.5°
C15	C17	C18	115.8°	117.5°
C17	C15	O16	119.0°	120.0°
C15	C17	H5	117.9°	115.5°
C19	C17	C18	59.9°	60.0°
C17	C19	C18	59.8°	60.0°
C19	C17	H5	117.4°	117.6°
C17	C19	H8	120.0°	117.5°
C17	C19	H9	120.0°	117.5°
C17	C18	C19	60.3°	60.0°
C18	C17	H5	117.5°	117.5°
C17	C18	H6	120.0°	117.5°
C17	C18	H7	120.0°	117.5°
C6	S5	C4	98.2°	90.5°
S5	C6	N7	103.2°	110.6°
S5	C4	C20	124.4°	126.1°
S5	C4	C3	103.0°	107.7°
C19	C18	H6	120.0°	117.5°
C19	C18	H7	120.0°	117.5°
C18	C19	H8	120.0°	117.6°
C18	C19	H9	120.0°	117.5°
C6	N7	C3	119.9°	117.4°
O21	C20	C4	119.1°	120.0°
O21	C20	N22	120.5°	120.0°
N7	C3	C4	115.6°	113.8°
N7	C3	O2	121.7°	123.1°
C20	C4	C3	132.6°	126.2°
C4	C20	N22	120.3°	120.0°
C4	C3	O2	122.7°	123.1°
C20	N22	H10	120.0°	120.0°
C20	N22	H11	120.0°	120.0°
C3	O2	C1	156.8°	117.0°
H6	C18	H7	109.5°	115.6°
H8	C19	H9	109.5°	115.5°
H10	N22	H11	120.0°	119.9°
O2	C1	H12	90.0°	109.5°
O2	C1	H13	90.0°	109.4°
O2	C1	H14	90.0°	109.4°
H12	C1	H13	90.0°	109.5°
H12	C1	H14	90.0°	109.5°
H13	C1	H14	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	C10	C9	H2	180.0°	180.0°
N11	C10	C9	C8	0.2°	0.0°
C10	N11	C12	N14	179.5°	180.0°
C10	N11	C12	C13	0.5°	0.1°
N11	C10	C9	H1	179.8°	180.0°
C9	C10	N11	C12	0.2°	0.0°
C10	C9	C8	H1	180.0°	180.0°
C10	C9	C8	C13	0.3°	0.0°
C10	C9	C8	C6	179.9°	179.7°
N11	C12	N14	C13	178.9°	179.9°
N11	C12	N14	C15	160.3°	5.1°
N11	C12	C13	C8	0.4°	0.1°
C12	N11	C10	H2	179.8°	180.0°
N11	C12	C13	H3	179.6°	179.7°
N11	C12	N14	H4	19.7°	174.9°
C9	C8	C13	C12	0.0°	0.1°
C9	C8	C13	C6	179.7°	179.7°
C9	C8	C6	S5	9.2°	0.3°
C9	C8	C6	N7	171.2°	179.4°
C8	C9	C10	H2	179.8°	180.0°
C9	C8	C13	H3	180.0°	179.8°
C12	N14	C15	H4	180.0°	180.0°
N14	C12	C13	C8	179.4°	180.0°
C12	N14	C15	C17	145.8°	174.9°
C12	N14	C15	O16	35.7°	5.1°
N14	C12	C13	H3	0.7°	0.2°
C13	C12	N14	C15	20.8°	174.9°
C12	C13	C8	H3	180.0°	179.8°
C12	C13	C8	C6	179.7°	179.8°
C13	C12	N14	H4	159.2°	5.0°
N14	C15	C17	O16	178.6°	179.9°
N14	C15	C17	C19	106.3°	180.0°
N14	C15	C17	C18	173.6°	111.4°
N14	C15	C17	H5	39.7°	34.3°
C13	C8	C6	S5	170.5°	180.0°
C13	C8	C6	N7	9.2°	0.3°
C13	C8	C9	H1	179.7°	179.9°
C8	C6	S5	N7	179.7°	179.7°
C8	C6	S5	C4	179.5°	180.0°
C8	C6	N7	C3	179.7°	179.7°
C6	C8	C9	H1	0.0°	0.2°
C6	C8	C13	H3	0.3°	0.1°
C15	C17	C19	C18	106.3°	107.5°
C15	C17	C19	H5	146.2°	145.0°
C15	C17	C18	H5	146.8°	145.0°
C17	C15	N14	H4	34.2°	5.1°
C15	C17	C18	H6	144.6°	145.1°
C15	C17	C18	H7	3.7°	0.0°
C15	C17	C19	H8	3.1°	0.0°
C15	C17	C19	H9	144.3°	145.0°
C19	C17	C18	H5	107.3°	107.5°
C19	C17	C15	O16	72.3°	0.0°
C17	C19	C18	H8	109.4°	107.5°
C17	C19	C18	H9	109.4°	107.5°
C19	C17	C18	H6	109.5°	107.5°
C19	C17	C18	H7	109.5°	107.4°
C17	C19	H8	H9	144.8°	145.6°
C18	C17	C15	O16	5.0°	68.6°
C17	C18	H6	H7	144.6°	145.7°
O16	C15	N14	H4	144.4°	175.0°
O16	C15	C17	H5	141.7°	145.7°
S5	C6	N7	C3	0.0°	0.6°
C6	S5	C4	C20	180.0°	180.0°
C6	S5	C4	C3	0.4°	0.0°
C4	S5	C6	N7	0.3°	0.3°
S5	C4	C20	O21	8.3°	180.0°
S5	C4	C3	N7	0.4°	0.3°
S5	C4	C20	C3	179.5°	180.0°
S5	C4	C20	N22	171.6°	0.0°
S5	C4	C3	O2	179.7°	180.0°
C19	C18	H6	H7	144.6°	145.6°
C18	C19	H8	H9	144.8°	145.7°
C6	N7	C3	C4	0.3°	0.6°
C6	N7	C3	O2	179.9°	179.8°
O21	C20	C4	N22	179.9°	179.9°
O21	C20	C4	C3	171.2°	0.0°
O21	C20	N22	H10	0.0°	180.0°
O21	C20	N22	H11	180.0°	0.1°
N7	C3	C4	C20	180.0°	179.7°
N7	C3	C4	O2	179.8°	179.6°
N7	C3	O2	C1	84.8°	0.4°
C20	C4	C3	O2	0.2°	0.0°
C4	C20	N22	H10	179.9°	0.0°
C4	C20	N22	H11	0.1°	180.0°
C3	C4	C20	N22	8.9°	179.9°
C4	C3	O2	C1	95.4°	180.0°
C20	N22	H10	H11	180.0°	179.9°
C3	O2	C1	H12	90.0°	180.0°
C3	O2	C1	H13	90.0°	60.0°
C3	O2	C1	H14	90.0°	60.0°
H1	C9	C10	H2	0.2°	0.0°
H5	C17	C18	H6	2.2°	0.1°
H5	C17	C18	H7	143.1°	145.0°
H5	C17	C19	H8	143.1°	145.0°
H5	C17	C19	H9	1.9°	0.0°
H6	C18	C19	H8	141.0°	145.0°
H6	C18	C19	H9	0.1°	0.0°
H7	C18	C19	H8	0.1°	0.0°
H7	C18	C19	H9	141.0°	145.0°
O2	C1	H12	H13	90.0°	120.0°
O2	C1	H12	H14	90.0°	120.0°
O2	C1	H13	H14	90.0°	119.9°
H12	C1	H13	H14	90.0°	120.0°

Release date:	2015-04-08
Definition date:	2014-03-11
Last modified:	2020-02-13
Release status:	REL
Processing site:	RCSB
Derived from:	4PTC