N71

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.45Å
O3	C1	sing	1.34Å	1.41Å	Aromatic
O3	N2	sing	1.21Å	1.37Å	Aromatic
C1	C2	doub	1.35Å	1.37Å	Aromatic
N2	C3	doub	1.31Å	1.37Å	Aromatic
C2	C3	sing	1.42Å	1.48Å	Aromatic
C3	N	sing	1.40Å	1.33Å
N	C4	sing	1.35Å	1.40Å
O	C4	doub	1.22Å	1.26Å
C4	N1	sing	1.35Å	1.38Å
N1	C5	sing	1.47Å	1.42Å
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.53Å	1.54Å
C6	S	sing	1.81Å	1.68Å
C8	C7	sing	1.38Å	1.41Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C7	S	sing	1.76Å	1.65Å
C7	C12	doub	1.38Å	1.42Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
S	O2	doub	1.42Å	1.41Å
S	O1	doub	1.42Å	1.42Å
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O3	118.3°	126.7°
C	C1	C2	131.3°	126.7°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.4°
C1	O3	N2	110.2°	111.8°
O3	C1	C2	110.3°	106.6°
O3	N2	C3	105.3°	111.5°
C1	C2	C3	102.1°	104.0°
C1	C2	H14	128.9°	128.0°
N2	C3	C2	112.0°	106.2°
N2	C3	N	117.7°	126.9°
C2	C3	N	129.3°	126.9°
C3	C2	H14	128.9°	128.1°
C3	N	C4	122.2°	120.0°
C3	N	H8	118.9°	120.0°
N	C4	O	124.6°	120.0°
N	C4	N1	112.0°	120.0°
C4	N	H8	118.9°	120.1°
O	C4	N1	123.2°	120.0°
C4	N1	C5	118.8°	120.0°
C4	N1	H1	120.6°	120.0°
N1	C5	C6	112.4°	109.5°
C5	N1	H1	120.6°	120.0°
N1	C5	H2	108.8°	109.4°
N1	C5	H3	108.7°	109.5°
C8	C9	C10	120.2°	120.0°
C9	C8	C7	121.5°	120.0°
C9	C8	H6	119.3°	119.9°
C8	C9	H15	119.9°	120.0°
C9	C10	C11	119.8°	120.0°
C9	C10	H7	120.1°	120.0°
C10	C9	H15	119.9°	120.0°
C5	C6	S	107.0°	109.5°
C6	C5	H2	108.8°	109.5°
C6	C5	H3	108.7°	109.5°
C5	C6	H4	110.1°	109.5°
C5	C6	H5	110.1°	109.5°
C6	S	C7	99.6°	104.4°
C6	S	O2	106.7°	110.5°
C6	S	O1	107.0°	110.5°
S	C6	H4	110.1°	109.4°
S	C6	H5	110.1°	109.5°
C8	C7	S	119.6°	120.0°
C8	C7	C12	117.2°	120.0°
C7	C8	H6	119.3°	120.0°
C10	C11	C12	120.6°	120.0°
C11	C10	H7	120.1°	120.0°
C10	C11	H12	119.7°	120.0°
S	C7	C12	123.2°	120.0°
C7	S	O2	112.9°	104.3°
C7	S	O1	112.2°	104.3°
C7	C12	C11	120.8°	120.0°
C7	C12	H13	119.6°	120.0°
C12	C11	H12	119.7°	120.0°
C11	C12	H13	119.6°	120.0°
O2	S	O1	116.6°	121.1°
H2	C5	H3	109.5°	109.5°
H4	C6	H5	109.5°	109.5°
H9	C	H10	109.4°	109.5°
H9	C	H11	109.4°	109.5°
H10	C	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O3	C2	177.8°	179.8°
C	C1	O3	N2	177.2°	179.8°
C	C1	C2	C3	178.0°	180.0°
C1	C	H9	H10	120.0°	120.1°
C1	C	H9	H11	120.0°	119.9°
C1	C	H10	H11	120.0°	119.9°
C	C1	C2	H14	2.0°	0.0°
C1	O3	N2	C3	1.7°	0.4°
O3	C1	C2	C3	0.5°	0.2°
O3	C1	C	H9	0.0°	90.3°
O3	C1	C	H10	120.0°	29.8°
O3	C1	C	H11	120.0°	149.7°
O3	C1	C2	H14	179.5°	179.8°
N2	O3	C1	C2	0.7°	0.4°
O3	N2	C3	C2	2.0°	0.3°
O3	N2	C3	N	167.7°	179.7°
C1	C2	C3	N2	1.6°	0.1°
C1	C2	C3	H14	180.0°	180.0°
C1	C2	C3	N	166.6°	180.0°
C2	C1	C	H9	177.3°	89.9°
C2	C1	C	H10	62.7°	150.0°
C2	C1	C	H11	57.3°	30.1°
N2	C3	C2	N	168.2°	179.9°
N2	C3	N	C4	163.9°	179.9°
N2	C3	N	H8	16.1°	0.0°
N2	C3	C2	H14	178.4°	180.0°
C2	C3	N	C4	3.7°	0.0°
C2	C3	N	H8	176.3°	180.0°
C3	N	C4	H8	180.0°	179.9°
C3	N	C4	O	7.4°	0.1°
C3	N	C4	N1	176.3°	180.0°
N	C3	C2	H14	13.4°	0.0°
N	C4	O	N1	175.9°	179.9°
N	C4	N1	C5	177.3°	179.9°
N	C4	N1	H1	2.7°	0.2°
O	C4	N1	C5	6.3°	0.1°
O	C4	N1	H1	173.6°	179.7°
O	C4	N	H8	172.6°	180.0°
C4	N1	C5	H1	180.0°	179.7°
C4	N1	C5	C6	73.7°	179.8°
C4	N1	C5	H2	46.7°	60.3°
C4	N1	C5	H3	165.8°	59.7°
N1	C4	N	H8	3.7°	0.1°
N1	C5	C6	H2	120.5°	120.0°
N1	C5	C6	H3	120.4°	120.0°
N1	C5	C6	S	169.5°	180.0°
N1	C5	H2	H3	118.7°	120.0°
N1	C5	C6	H4	49.9°	60.0°
N1	C5	C6	H5	70.9°	60.0°
C8	C9	C10	H15	180.0°	180.0°
C9	C8	C7	H6	180.0°	180.0°
C8	C9	C10	C11	1.8°	0.3°
C9	C8	C7	S	178.2°	180.0°
C9	C8	C7	C12	0.7°	0.2°
C8	C9	C10	H7	178.2°	180.0°
C10	C9	C8	C7	2.2°	0.0°
C9	C10	C11	H7	180.0°	179.7°
C9	C10	C11	C12	0.0°	0.3°
C10	C9	C8	H6	177.8°	180.0°
C9	C10	C11	H12	180.0°	179.7°
C5	C6	S	H4	119.6°	120.0°
C5	C6	S	H5	119.6°	120.0°
C5	C6	S	C7	177.9°	180.0°
C5	C6	S	O2	64.5°	68.4°
C5	C6	S	O1	61.0°	68.4°
C6	C5	N1	H1	106.2°	0.0°
C6	C5	H2	H3	118.7°	120.0°
C5	C6	H4	H5	121.2°	120.0°
C6	S	C7	C8	76.3°	89.8°
C6	S	C7	O2	112.8°	116.1°
C6	S	C7	O1	112.8°	116.0°
C6	S	C7	C12	104.9°	90.0°
C6	S	O2	O1	119.4°	131.5°
S	C6	C5	H2	70.1°	60.0°
S	C6	C5	H3	49.1°	60.0°
S	C6	H4	H5	121.2°	120.0°
C8	C7	S	C12	178.8°	179.8°
C8	C7	C12	C11	1.1°	0.2°
C8	C7	S	O2	36.5°	26.3°
C8	C7	S	O1	170.8°	154.2°
C8	C7	C12	H13	178.9°	179.7°
C7	C8	C9	H15	177.8°	180.0°
C10	C11	C12	C7	1.5°	0.1°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	H13	178.5°	180.0°
C11	C10	C9	H15	178.2°	179.7°
S	C7	C12	C11	179.9°	180.0°
C7	S	O2	O1	132.2°	116.8°
C7	S	C6	H4	58.3°	60.0°
C7	S	C6	H5	62.5°	60.0°
S	C7	C8	H6	1.8°	0.1°
S	C7	C12	H13	0.1°	0.1°
C7	C12	C11	H13	180.0°	179.9°
C12	C7	S	O2	142.2°	153.9°
C12	C7	S	O1	7.9°	26.0°
C12	C7	C8	H6	179.3°	179.7°
C7	C12	C11	H12	178.5°	180.0°
C12	C11	C10	H7	180.0°	180.0°
O2	S	C6	H4	175.9°	51.6°
O2	S	C6	H5	55.2°	171.6°
O1	S	C6	H4	58.6°	171.6°
O1	S	C6	H5	179.3°	51.6°
H1	N1	C5	H2	133.3°	120.0°
H1	N1	C5	H3	14.2°	120.0°
H2	C5	C6	H4	170.4°	180.0°
H2	C5	C6	H5	49.6°	60.0°
H3	C5	C6	H4	70.5°	60.0°
H3	C5	C6	H5	168.7°	180.0°
H6	C8	C9	H15	2.2°	0.1°
H7	C10	C11	H12	0.0°	0.0°
H7	C10	C9	H15	1.8°	0.0°
H9	C	H10	H11	119.9°	120.0°
H12	C11	C12	H13	1.5°	0.1°

Release date:	2019-12-18
Definition date:	2019-05-03
Last modified:	2019-12-13
Release status:	REL
Processing site:	RCSB
Derived from:	5QQL