1GD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C11	doub	1.21Å	1.19Å
C18	C19	doub	1.38Å	1.37Å	Aromatic
C18	C17	sing	1.38Å	1.40Å	Aromatic
C19	C14	sing	1.38Å	1.37Å	Aromatic
C11	C13	sing	1.51Å	1.55Å
C11	N10	sing	1.35Å	1.42Å
C17	C16	doub	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.51Å	1.50Å
C14	C15	doub	1.38Å	1.41Å	Aromatic
C9	N10	sing	1.46Å	1.47Å
C9	C8	sing	1.51Å	1.51Å
C16	C15	sing	1.38Å	1.42Å	Aromatic
C8	C7	doub	1.38Å	1.38Å	Aromatic
C8	C20	sing	1.38Å	1.41Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C20	C21	doub	1.38Å	1.42Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C21	C5	sing	1.38Å	1.40Å	Aromatic
C5	S02	sing	1.76Å	1.73Å
N1	S02	sing	1.66Å	1.66Å
O4	S02	doub	1.42Å	1.43Å
S02	O3	doub	1.42Å	1.41Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
N1	H8	sing	0.97Å	1.00Å
C6	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
N10	H13	sing	0.97Å	1.00Å
C16	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C11	C13	119.1°	120.1°
O12	C11	N10	121.5°	119.9°
C19	C18	C17	120.7°	120.0°
C18	C19	C14	122.3°	120.0°
C19	C18	H15	119.6°	120.0°
C18	C19	H16	118.8°	120.0°
C18	C17	C16	117.3°	120.0°
C18	C17	H4	121.4°	120.1°
C17	C18	H15	119.6°	120.0°
C19	C14	C13	121.6°	120.0°
C19	C14	C15	120.1°	120.0°
C14	C19	H16	118.8°	120.0°
C13	C11	N10	119.4°	120.0°
C11	C13	C14	113.0°	109.4°
C11	C13	H1	108.6°	109.5°
C11	C13	H2	108.6°	109.5°
C11	N10	C9	112.8°	120.0°
C11	N10	H13	123.6°	120.0°
C17	C16	C15	122.7°	120.0°
C16	C17	H4	121.4°	120.0°
C17	C16	H14	118.7°	120.0°
C13	C14	C15	118.2°	120.0°
C14	C13	H1	108.6°	109.5°
C14	C13	H2	108.6°	109.5°
C14	C15	C16	116.8°	120.0°
C14	C15	H3	121.6°	120.0°
N10	C9	C8	118.5°	109.5°
N10	C9	H11	107.2°	109.4°
N10	C9	H12	107.2°	109.5°
C9	N10	H13	123.6°	120.0°
C9	C8	C7	123.9°	120.0°
C9	C8	C20	118.9°	120.0°
C8	C9	H11	107.2°	109.5°
C8	C9	H12	107.2°	109.5°
C16	C15	H3	121.6°	120.0°
C15	C16	H14	118.6°	120.0°
C7	C8	C20	117.1°	120.0°
C8	C7	C6	121.3°	120.0°
C8	C7	H10	119.3°	120.1°
C8	C20	C21	119.1°	120.0°
C8	C20	H5	120.4°	120.0°
C7	C6	C5	125.3°	120.0°
C7	C6	H9	117.3°	120.0°
C6	C7	H10	119.4°	120.0°
C20	C21	C5	124.0°	120.0°
C21	C20	H5	120.4°	120.0°
C20	C21	H6	118.0°	120.0°
C6	C5	C21	113.1°	119.9°
C6	C5	S02	123.8°	120.0°
C5	C6	H9	117.3°	120.0°
C21	C5	S02	123.1°	120.0°
C5	C21	H6	118.0°	119.9°
C5	S02	N1	104.4°	107.2°
C5	S02	O4	107.6°	106.4°
C5	S02	O3	109.3°	106.4°
N1	S02	O4	107.7°	106.4°
N1	S02	O3	110.2°	106.4°
S02	N1	H7	109.5°	120.0°
S02	N1	H8	109.5°	120.1°
O4	S02	O3	117.0°	123.2°
H1	C13	H2	109.5°	109.5°
H7	N1	H8	109.4°	120.0°
H11	C9	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C11	C13	N10	177.9°	180.0°
O12	C11	C13	C14	76.1°	0.0°
O12	C11	N10	C9	0.6°	0.0°
O12	C11	C13	H1	163.4°	120.0°
O12	C11	C13	H2	44.5°	120.0°
O12	C11	N10	H13	179.4°	180.0°
C19	C18	C17	H15	180.0°	179.7°
C18	C19	C14	H16	180.0°	179.7°
C19	C18	C17	C16	0.1°	0.3°
C18	C19	C14	C13	178.9°	180.0°
C18	C19	C14	C15	0.9°	0.1°
C19	C18	C17	H4	179.9°	179.7°
C17	C18	C19	C14	0.3°	0.3°
C18	C17	C16	H4	180.0°	180.0°
C18	C17	C16	C15	0.0°	0.0°
C18	C17	C16	H14	180.0°	180.0°
C17	C18	C19	H16	179.7°	180.0°
C19	C14	C13	C11	35.9°	90.0°
C19	C14	C13	C15	178.0°	179.9°
C19	C14	C15	C16	0.9°	0.3°
C19	C14	C13	H1	156.4°	150.0°
C19	C14	C13	H2	84.7°	29.9°
C19	C14	C15	H3	179.0°	180.0°
C14	C19	C18	H15	179.6°	180.0°
C11	C13	C14	H1	120.5°	120.0°
C11	C13	C14	H2	120.6°	120.0°
C11	C13	C14	C15	142.2°	90.0°
C13	C11	N10	C9	178.4°	180.0°
C11	C13	H1	H2	118.4°	120.0°
C13	C11	N10	H13	1.6°	0.0°
N10	C11	C13	C14	101.8°	180.0°
C11	N10	C9	H13	180.0°	180.0°
C11	N10	C9	C8	158.9°	180.0°
N10	C11	C13	H1	18.7°	60.0°
N10	C11	C13	H2	137.7°	60.0°
C11	N10	C9	H11	79.8°	60.0°
C11	N10	C9	H12	37.7°	60.0°
C17	C16	C15	C14	0.5°	0.3°
C17	C16	C15	H14	180.0°	180.0°
C17	C16	C15	H3	179.4°	180.0°
C16	C17	C18	H15	179.9°	180.0°
C13	C14	C15	C16	179.0°	179.7°
C14	C13	H1	H2	118.3°	120.0°
C13	C14	C15	H3	1.0°	0.1°
C13	C14	C19	H16	1.1°	0.2°
C14	C15	C16	H3	180.0°	179.7°
C15	C14	C13	H1	21.6°	29.9°
C15	C14	C13	H2	97.3°	150.0°
C14	C15	C16	H14	179.5°	179.7°
C15	C14	C19	H16	179.1°	179.7°
N10	C9	C8	H11	121.3°	120.0°
N10	C9	C8	H12	121.3°	120.0°
N10	C9	C8	C7	121.2°	90.0°
N10	C9	C8	C20	62.5°	90.6°
N10	C9	H11	H12	115.9°	120.0°
C9	C8	C7	C20	176.3°	179.4°
C9	C8	C7	C6	177.5°	180.0°
C9	C8	C20	C21	177.8°	180.0°
C9	C8	C20	H5	2.2°	0.3°
C9	C8	C7	H10	2.5°	0.3°
C8	C9	H11	H12	115.9°	120.0°
C8	C9	N10	H13	21.1°	0.0°
C15	C16	C17	H4	180.0°	180.0°
C8	C7	C6	H10	180.0°	179.7°
C7	C8	C20	C21	1.3°	0.6°
C8	C7	C6	C5	1.3°	0.3°
C7	C8	C20	H5	178.7°	179.7°
C8	C7	C6	H9	178.7°	179.7°
C7	C8	C9	H11	0.1°	150.0°
C7	C8	C9	H12	117.5°	29.9°
C20	C8	C7	C6	1.2°	0.6°
C8	C20	C21	H5	180.0°	179.7°
C8	C20	C21	C5	1.5°	0.3°
C8	C20	C21	H6	178.5°	179.7°
C20	C8	C7	H10	178.8°	179.7°
C20	C8	C9	H11	176.2°	29.4°
C20	C8	C9	H12	58.8°	149.4°
C7	C6	C5	H9	180.0°	180.0°
C7	C6	C5	C21	1.3°	0.0°
C7	C6	C5	S02	179.4°	179.9°
C20	C21	C5	C6	1.5°	0.0°
C20	C21	C5	H6	180.0°	180.0°
C20	C21	C5	S02	179.5°	180.0°
C6	C5	C21	S02	178.1°	179.9°
C6	C5	S02	N1	132.8°	90.0°
C6	C5	S02	O4	18.5°	23.5°
C6	C5	S02	O3	109.4°	156.4°
C6	C5	C21	H6	178.6°	180.0°
C5	C6	C7	H10	178.7°	180.0°
C21	C5	S02	N1	49.4°	90.0°
C21	C5	S02	O4	163.6°	156.4°
C21	C5	S02	O3	68.5°	23.5°
C5	C21	C20	H5	178.5°	180.0°
C21	C5	C6	H9	178.7°	180.0°
C5	S02	N1	O4	114.2°	113.5°
C5	S02	N1	O3	117.2°	113.5°
C5	S02	O4	O3	123.4°	122.9°
S02	C5	C21	H6	0.5°	0.0°
C5	S02	N1	H7	180.0°	0.0°
C5	S02	N1	H8	60.0°	179.9°
S02	C5	C6	H9	0.6°	0.1°
N1	S02	O4	O3	124.7°	123.0°
S02	N1	H7	H8	120.0°	179.9°
O4	S02	N1	H7	65.9°	113.5°
O4	S02	N1	H8	54.1°	66.4°
O3	S02	N1	H7	62.8°	113.5°
O3	S02	N1	H8	177.2°	66.5°
H3	C15	C16	H14	0.6°	0.0°
H4	C17	C16	H14	0.0°	0.0°
H4	C17	C18	H15	0.1°	0.0°
H5	C20	C21	H6	1.5°	0.0°
H9	C6	C7	H10	1.2°	0.0°
H11	C9	N10	H13	100.2°	120.0°
H12	C9	N10	H13	142.3°	120.0°
H15	C18	C19	H16	0.4°	0.3°

Release date:	2014-01-01
Definition date:	2013-01-24
Last modified:	2013-12-27
Release status:	REL
Processing site:	RCSB
Derived from:	4ITP