IBL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	O3	sing	1.43Å	1.43Å
O3	C11	sing	1.36Å	1.37Å
C11	C13	doub	1.38Å	1.38Å	Aromatic
C11	C9	sing	1.39Å	1.39Å	Aromatic
C10	O2	sing	1.43Å	1.43Å
C13	C5	sing	1.40Å	1.39Å	Aromatic
O2	C9	sing	1.36Å	1.37Å
C9	C7	doub	1.39Å	1.39Å	Aromatic
N1	C5	sing	1.37Å	1.43Å
N1	N	doub	1.29Å	1.24Å
C5	C6	doub	1.40Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C7	O1	sing	1.36Å	1.37Å
N	C4	sing	1.37Å	1.43Å
C3	C4	doub	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C4	C14	sing	1.40Å	1.39Å	Aromatic
O1	C8	sing	1.43Å	1.42Å
C2	C1	doub	1.39Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C1	C15	sing	1.39Å	1.40Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C	O	sing	1.43Å	1.43Å
C15	O4	sing	1.36Å	1.36Å
C8	H6	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
O4	H17	sing	0.97Å	0.95Å
C3	H4	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C13	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	O3	C11	117.9°	117.0°
O3	C12	H14	109.5°	109.4°
O3	C12	H13	109.5°	109.4°
O3	C12	H12	109.5°	109.5°
O3	C11	C13	124.8°	120.0°
O3	C11	C9	115.1°	120.0°
C13	C11	C9	120.2°	120.1°
C11	C13	C5	120.0°	119.9°
C11	C13	H15	120.0°	120.1°
C11	C9	O2	120.1°	119.9°
C11	C9	C7	119.9°	120.1°
C10	O2	C9	113.6°	117.0°
O2	C10	H10	109.5°	109.5°
O2	C10	H11	109.5°	109.4°
O2	C10	H9	109.5°	109.5°
C13	C5	N1	111.9°	120.0°
C13	C5	C6	120.0°	119.9°
C5	C13	H15	120.0°	120.0°
O2	C9	C7	120.0°	119.9°
C9	C7	C6	120.0°	120.1°
C9	C7	O1	114.7°	120.0°
C5	N1	N	116.8°	120.0°
N1	C5	C6	127.5°	120.1°
N1	N	C4	116.6°	120.0°
C5	C6	C7	119.8°	119.9°
C5	C6	H5	120.1°	120.0°
C6	C7	O1	125.3°	119.9°
C7	C6	H5	120.1°	120.0°
C7	O1	C8	117.9°	117.0°
N	C4	C3	128.1°	120.1°
N	C4	C14	111.5°	120.1°
C4	C3	C2	120.5°	120.0°
C3	C4	C14	119.9°	119.8°
C4	C3	H4	119.7°	120.0°
C3	C2	C1	119.5°	120.2°
C2	C3	H4	119.7°	120.0°
C3	C2	H3	120.2°	120.0°
C4	C14	C15	119.9°	119.8°
C4	C14	H16	120.0°	120.1°
O1	C8	H6	109.5°	109.5°
O1	C8	H8	109.5°	109.5°
O1	C8	H7	109.4°	109.5°
C2	C1	C15	120.2°	120.2°
C2	C1	O	125.2°	119.9°
C1	C2	H3	120.2°	119.9°
C14	C15	C1	119.8°	120.0°
C14	C15	O4	119.7°	120.0°
C15	C14	H16	120.0°	120.1°
C15	C1	O	114.6°	119.9°
C1	C15	O4	120.4°	120.0°
C1	O	C	117.1°	117.0°
O	C	H	109.5°	109.5°
O	C	H2	109.5°	109.5°
O	C	H1	109.5°	109.4°
C15	O4	H17	109.5°	114.0°
H6	C8	H8	109.5°	109.4°
H6	C8	H7	109.5°	109.5°
H8	C8	H7	109.5°	109.4°
H	C	H2	109.5°	109.5°
H	C	H1	109.5°	109.4°
H2	C	H1	109.4°	109.5°
H10	C10	H11	109.5°	109.5°
H10	C10	H9	109.5°	109.5°
H11	C10	H9	109.4°	109.5°
H14	C12	H13	109.5°	109.5°
H14	C12	H12	109.5°	109.4°
H13	C12	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	O3	C11	C13	4.8°	5.0°
C12	O3	C11	C9	175.2°	175.0°
O3	C12	H14	H13	120.0°	120.0°
O3	C12	H14	H12	120.0°	120.0°
O3	C12	H13	H12	120.0°	120.0°
O3	C11	C13	C9	180.0°	180.0°
O3	C11	C13	C5	179.1°	179.8°
O3	C11	C9	O2	2.0°	0.0°
O3	C11	C9	C7	179.0°	180.0°
C11	O3	C12	H14	180.0°	55.2°
C11	O3	C12	H13	60.0°	64.8°
C11	O3	C12	H12	60.0°	175.1°
O3	C11	C13	H15	0.9°	0.0°
C11	C13	C5	H15	180.0°	179.8°
C13	C11	C9	O2	178.0°	180.0°
C13	C11	C9	C7	1.0°	0.0°
C11	C13	C5	N1	168.6°	179.9°
C11	C13	C5	C6	3.1°	0.5°
C11	C9	O2	C10	67.6°	90.0°
C9	C11	C13	C5	1.0°	0.3°
C11	C9	O2	C7	179.1°	180.0°
C11	C9	C7	C6	0.9°	0.0°
C11	C9	C7	O1	179.3°	179.8°
C9	C11	C13	H15	179.1°	180.0°
C10	O2	C9	C7	111.4°	90.0°
O2	C10	H10	H11	120.0°	119.9°
O2	C10	H10	H9	120.0°	120.0°
O2	C10	H11	H9	120.0°	120.0°
C13	C5	N1	C6	170.9°	179.6°
C13	C5	N1	N	177.8°	162.8°
C13	C5	C6	C7	3.2°	0.5°
C13	C5	C6	H5	176.8°	179.5°
O2	C9	C7	C6	178.2°	180.0°
O2	C9	C7	O1	1.6°	0.3°
C9	O2	C10	H10	180.0°	180.0°
C9	O2	C10	H11	60.0°	60.0°
C9	O2	C10	H9	60.0°	60.0°
C9	C7	C6	C5	1.2°	0.2°
C9	C7	C6	O1	179.8°	179.8°
C9	C7	O1	C8	180.0°	174.9°
C9	C7	C6	H5	178.8°	179.8°
N1	C5	C6	C7	167.1°	180.0°
C5	N1	N	C4	76.4°	31.7°
N1	C5	C6	H5	12.9°	0.0°
N1	C5	C13	H15	11.4°	0.2°
N	N1	C5	C6	11.3°	16.8°
N1	N	C4	C3	10.2°	163.5°
N1	N	C4	C14	178.2°	17.1°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	O1	178.5°	180.0°
C6	C5	C13	H15	176.9°	179.8°
C6	C7	O1	C8	0.2°	5.3°
C7	O1	C8	H6	180.0°	175.0°
C7	O1	C8	H8	60.0°	65.0°
C7	O1	C8	H7	60.0°	55.0°
O1	C7	C6	H5	1.4°	0.0°
N	C4	C3	C14	171.0°	179.5°
N	C4	C3	C2	168.5°	179.7°
N	C4	C14	C15	170.0°	180.0°
N	C4	C3	H4	11.5°	0.5°
N	C4	C14	H16	9.9°	0.6°
C4	C3	C2	H4	180.0°	179.8°
C4	C3	C2	C1	1.6°	0.0°
C3	C4	C14	C15	2.4°	0.5°
C4	C3	C2	H3	178.4°	180.0°
C3	C4	C14	H16	177.6°	180.0°
C2	C3	C4	C14	2.6°	0.3°
C3	C2	C1	H3	180.0°	180.0°
C3	C2	C1	C15	0.6°	0.0°
C3	C2	C1	O	177.5°	179.7°
C4	C14	C15	H16	180.0°	179.5°
C4	C14	C15	C1	1.3°	0.5°
C4	C14	C15	O4	176.6°	179.5°
C14	C4	C3	H4	177.4°	179.9°
O1	C8	H6	H8	120.0°	120.0°
O1	C8	H6	H7	120.0°	120.1°
O1	C8	H8	H7	120.0°	120.0°
C2	C1	C15	C14	0.4°	0.2°
C2	C1	C15	O	178.3°	179.7°
C2	C1	O	C	4.7°	4.7°
C2	C1	C15	O4	177.5°	179.7°
C1	C2	C3	H4	178.3°	179.8°
C14	C15	C1	O4	177.9°	180.0°
C14	C15	C1	O	177.9°	179.9°
C14	C15	O4	H17	180.0°	85.0°
C15	C1	O	C	173.5°	175.0°
C1	C15	O4	H17	2.1°	95.0°
C15	C1	C2	H3	179.5°	180.0°
C1	C15	C14	H16	178.7°	180.0°
O	C1	C15	O4	4.2°	0.0°
O	C1	C2	H3	2.5°	0.3°
C1	O	C	H	180.0°	175.2°
C1	O	C	H2	60.0°	55.1°
C1	O	C	H1	60.0°	64.8°
O	C	H	H2	120.0°	120.1°
O	C	H	H1	120.0°	119.9°
O	C	H2	H1	120.0°	120.0°
O4	C15	C14	H16	3.4°	0.0°
H6	C8	H8	H7	120.0°	119.9°
H4	C3	C2	H3	1.6°	0.2°
H	C	H2	H1	120.0°	120.0°
H10	C10	H11	H9	120.0°	120.0°
H14	C12	H13	H12	120.0°	120.0°

Release date:	2023-02-22
Definition date:	2022-03-08
Last modified:	2023-09-20
Release status:	REL
Processing site:	PDBE
Derived from:	7YYQ