A1EAP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C12	doub	1.35Å	1.51Å	Aromatic
C16	C17	sing	1.40Å	1.45Å	Aromatic
BR01	C21	sing	1.89Å	1.94Å
C12	N04	sing	1.36Å	1.54Å	Aromatic
C17	C14	doub	1.36Å	1.47Å	Aromatic
C19	C21	doub	1.38Å	1.52Å	Aromatic
C19	C13	sing	1.40Å	1.52Å	Aromatic
C21	C22	sing	1.39Å	1.52Å	Aromatic
O02	C11	doub	1.22Å	1.18Å
N04	C09	sing	1.36Å	1.38Å	Aromatic
N04	C07	sing	1.38Å	1.34Å	Aromatic
C14	C09	sing	1.41Å	1.57Å	Aromatic
C11	C13	sing	1.48Å	1.52Å
C11	C07	sing	1.42Å	1.53Å
C13	C18	doub	1.39Å	1.53Å	Aromatic
C09	N05	doub	1.33Å	1.36Å	Aromatic
C07	C08	doub	1.39Å	1.39Å	Aromatic
C22	O03	sing	1.36Å	1.40Å
C22	C20	doub	1.40Å	1.53Å	Aromatic
C18	C20	sing	1.39Å	1.53Å	Aromatic
N05	C08	sing	1.32Å	1.34Å	Aromatic
C08	C10	sing	1.51Å	1.52Å
C20	C23	sing	1.43Å	1.52Å
C10	C15	sing	1.53Å	1.52Å
C23	N06	trip	1.14Å	1.13Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C15	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
O03	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C16	C17	119.9°	120.1°
C16	C12	N04	120.1°	120.6°
C16	C12	H7	120.0°	119.7°
C12	C16	H9	120.0°	119.9°
C16	C17	C14	120.0°	119.6°
C16	C17	H6	120.0°	120.2°
C17	C16	H9	120.1°	120.0°
BR01	C21	C19	119.6°	119.9°
BR01	C21	C22	120.3°	119.9°
C12	N04	C09	119.9°	120.7°
C12	N04	C07	131.7°	132.4°
N04	C12	H7	120.0°	119.7°
C17	C14	C09	119.7°	119.4°
C14	C17	H6	120.0°	120.2°
C17	C14	H8	120.2°	120.3°
C21	C19	C13	120.3°	120.3°
C19	C21	C22	120.2°	120.2°
C21	C19	H11	119.9°	119.9°
C19	C13	C11	120.4°	120.0°
C19	C13	C18	120.1°	120.0°
C13	C19	H11	119.8°	119.8°
C21	C22	O03	120.2°	120.0°
C21	C22	C20	120.0°	120.0°
O02	C11	C13	118.6°	120.0°
O02	C11	C07	119.5°	120.0°
C09	N04	C07	108.4°	107.0°
N04	C09	C14	120.4°	119.6°
N04	C09	N05	108.0°	108.7°
N04	C07	C11	124.5°	126.8°
N04	C07	C08	107.4°	106.4°
C14	C09	N05	131.6°	131.7°
C09	C14	H8	120.1°	120.4°
C13	C11	C07	121.9°	120.0°
C11	C13	C18	119.4°	120.0°
C11	C07	C08	128.2°	126.8°
C13	C18	C20	119.7°	119.8°
C13	C18	H10	120.1°	120.1°
C09	N05	C08	108.2°	109.8°
C07	C08	N05	108.1°	108.2°
C07	C08	C10	128.1°	125.9°
O03	C22	C20	119.9°	120.0°
C22	O03	H12	109.5°	114.0°
C22	C20	C18	119.7°	119.8°
C22	C20	C23	120.3°	120.1°
C18	C20	C23	120.0°	120.1°
C20	C18	H10	120.1°	120.2°
N05	C08	C10	123.9°	125.9°
C08	C10	C15	109.0°	109.5°
C08	C10	H1	109.6°	109.5°
C08	C10	H2	109.6°	109.5°
C20	C23	N06	179.9°	180.0°
C15	C10	H1	109.6°	109.4°
C15	C10	H2	109.6°	109.5°
C10	C15	H3	109.5°	109.5°
C10	C15	H4	109.5°	109.4°
C10	C15	H5	109.5°	109.4°
H1	C10	H2	109.5°	109.5°
H3	C15	H4	109.5°	109.5°
H3	C15	H5	109.5°	109.5°
H4	C15	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C16	C17	H9	180.0°	180.0°
C16	C12	N04	H7	180.0°	179.3°
C12	C16	C17	C14	0.0°	0.0°
C16	C12	N04	C09	0.0°	0.7°
C16	C12	N04	C07	180.0°	179.2°
C12	C16	C17	H6	180.0°	179.7°
C17	C16	C12	N04	0.1°	0.5°
C16	C17	C14	H6	180.0°	179.7°
C16	C17	C14	C09	0.0°	0.2°
C17	C16	C12	H7	180.0°	179.8°
C16	C17	C14	H8	180.0°	179.7°
BR01	C21	C19	C22	179.9°	179.3°
BR01	C21	C19	C13	179.9°	179.8°
BR01	C21	C22	O03	0.0°	0.7°
BR01	C21	C22	C20	179.9°	180.0°
BR01	C21	C19	H11	0.0°	0.3°
C12	N04	C09	C07	180.0°	180.0°
C12	N04	C09	C14	0.0°	0.5°
C12	N04	C07	C11	0.2°	0.1°
C12	N04	C09	N05	180.0°	179.5°
C12	N04	C07	C08	179.9°	179.3°
N04	C12	C16	H9	179.9°	179.5°
C17	C14	C09	N04	0.1°	0.0°
C17	C14	C09	H8	180.0°	180.0°
C17	C14	C09	N05	179.9°	180.0°
C14	C17	C16	H9	180.0°	180.0°
C21	C19	C13	H11	180.0°	180.0°
C21	C19	C13	C11	179.8°	179.7°
C21	C19	C13	C18	0.1°	0.0°
C19	C21	C22	O03	180.0°	180.0°
C19	C21	C22	C20	0.1°	0.7°
C13	C19	C21	C22	0.1°	0.5°
C19	C13	C11	O02	122.5°	174.4°
C19	C13	C11	C18	179.9°	179.8°
C19	C13	C11	C07	57.5°	5.5°
C19	C13	C18	C20	0.1°	0.3°
C19	C13	C18	H10	179.9°	179.8°
C21	C22	O03	C20	179.9°	179.3°
C21	C22	C20	C18	0.1°	0.4°
C21	C22	C20	C23	180.0°	179.5°
C22	C21	C19	H11	179.9°	179.5°
C21	C22	O03	H12	180.0°	90.0°
O02	C11	C07	N04	26.6°	94.9°
O02	C11	C13	C07	180.0°	180.0°
O02	C11	C13	C18	57.6°	5.3°
O02	C11	C07	C08	153.0°	86.0°
N04	C09	C14	N05	179.9°	179.9°
C09	N04	C07	C11	179.8°	180.0°
C09	N04	C07	C08	0.1°	0.8°
N04	C09	N05	C08	0.2°	0.0°
C09	N04	C12	H7	180.0°	180.0°
N04	C09	C14	H8	179.9°	180.0°
C07	N04	C09	C14	180.0°	179.5°
N04	C07	C11	C13	153.4°	85.1°
N04	C07	C11	C08	179.6°	179.0°
C07	N04	C09	N05	0.0°	0.5°
N04	C07	C08	N05	0.2°	0.8°
N04	C07	C08	C10	180.0°	179.2°
C07	N04	C12	H7	0.0°	0.1°
C14	C09	N05	C08	179.9°	180.0°
C09	C14	C17	H6	180.0°	180.0°
C13	C11	C07	C08	27.0°	93.9°
C11	C13	C18	C20	179.8°	180.0°
C11	C13	C18	H10	0.2°	0.0°
C11	C13	C19	H11	0.1°	0.2°
C07	C11	C13	C18	122.4°	174.7°
C11	C07	C08	N05	179.8°	180.0°
C11	C07	C08	C10	0.3°	0.0°
C13	C18	C20	C22	0.1°	0.1°
C13	C18	C20	H10	180.0°	179.9°
C13	C18	C20	C23	180.0°	180.0°
C18	C13	C19	H11	179.9°	180.0°
C09	N05	C08	C07	0.2°	0.5°
C09	N05	C08	C10	180.0°	179.5°
N05	C09	C14	H8	0.0°	0.1°
C07	C08	N05	C10	179.8°	180.0°
C07	C08	C10	C15	177.0°	90.0°
C07	C08	C10	H1	63.0°	30.0°
C07	C08	C10	H2	57.1°	150.1°
O03	C22	C20	C18	180.0°	179.7°
O03	C22	C20	C23	0.1°	0.2°
C22	C20	C18	C23	179.9°	179.9°
C22	C20	C23	N06	73.1°	3.4°
C22	C20	C18	H10	179.9°	180.0°
C20	C22	O03	H12	0.1°	90.7°
C18	C20	C23	N06	106.8°	176.7°
N05	C08	C10	C15	2.7°	90.0°
N05	C08	C10	H1	117.2°	150.0°
N05	C08	C10	H2	122.7°	30.0°
C08	C10	C15	H1	119.9°	120.0°
C08	C10	C15	H2	119.9°	120.0°
C08	C10	H1	H2	120.2°	120.0°
C08	C10	C15	H3	180.0°	60.0°
C08	C10	C15	H4	60.0°	60.0°
C08	C10	C15	H5	60.0°	180.0°
C23	C20	C18	H10	0.0°	0.1°
C15	C10	H1	H2	120.2°	120.0°
C10	C15	H3	H4	120.0°	120.0°
C10	C15	H3	H5	120.0°	120.0°
C10	C15	H4	H5	120.0°	119.9°
H1	C10	C15	H3	60.1°	60.0°
H1	C10	C15	H4	179.9°	NaN°
H1	C10	C15	H5	59.9°	60.0°
H2	C10	C15	H3	60.1°	180.0°
H2	C10	C15	H4	59.9°	60.0°
H2	C10	C15	H5	179.9°	60.0°
H3	C15	H4	H5	120.0°	120.1°
H6	C17	C14	H8	0.0°	0.0°
H6	C17	C16	H9	0.0°	0.3°
H7	C12	C16	H9	0.0°	0.2°

Release date:	2025-02-26
Definition date:	2024-08-15
Last modified:	2025-02-21
Release status:	REL
Processing site:	PDBC
Derived from:	9J5X